vasp.5.4.4.18Apr17-6-g9f103f2a35 (build May 12 2020 04:58:55) complex MD_VERSION_INFO: Compiled 2020-05-12T11:58:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/wwolf/vasp-gpu5.4.4/13047/x86_64/src/src/build/std from svn 13047 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.13 11:30:04 running on 64 total cores distrk: each k-point on 64 cores, 1 groups distr: one band on NCORES_PER_BAND= 1 cores, 64 groups -------------------------------------------------------------------------------------------------------- INCAR: 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 !!! | | | | For optimal performance we recommend to set | | NCORE= 4 - approx SQRT( number of cores) | | 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 !!!! | | 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= 0.0137 (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 METAGGA = MBJ LMAXTAU = 6 LMIXTAU = T CMBJ = 1.0000 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- 2 0.750 0.750 0.750- 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 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 6 0.244 0.756 0.756- 3 2.53 4 2.66 7 0.244 0.244 0.756- 3 2.53 4 2.66 8 0.756 0.756 0.244- 3 2.53 4 2.66 9 0.244 0.756 0.244- 3 2.53 4 2.66 10 0.756 0.244 0.756- 3 2.53 4 2.66 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 magnetic 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 KPOINTS: Automatic mesh Automatic generation of k-mesh. Space group operators: irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000 4 -1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000 5 1.000000 120.000000 0.577350 0.577350 0.577350 0.000000 0.000000 0.000000 6 -1.000000 120.000000 0.577350 0.577350 0.577350 0.000000 0.000000 0.000000 7 1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 8 -1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 9 1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000 10 -1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000 11 1.000000 90.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 12 -1.000000 90.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 13 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 14 -1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 15 1.000000 120.000000 -0.577350 0.577350 0.577350 0.000000 0.000000 0.000000 16 -1.000000 120.000000 -0.577350 0.577350 0.577350 0.000000 0.000000 0.000000 17 1.000000 120.000000 -0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000 18 -1.000000 120.000000 -0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000 19 1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 20 -1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 21 1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 -1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 1.000000 180.000000 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 24 -1.000000 180.000000 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 25 1.000000 120.000000 0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000 26 -1.000000 120.000000 0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000 27 1.000000 120.000000 -0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000 28 -1.000000 120.000000 -0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000 29 1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 -1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 1.000000 90.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 32 -1.000000 90.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 33 1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000 34 -1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000 35 1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 -1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 1.000000 120.000000 0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000 38 -1.000000 120.000000 0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000 39 1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 40 -1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 41 1.000000 120.000000 0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000 42 -1.000000 120.000000 0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000 43 1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000 44 -1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000 45 1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000 46 -1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000 47 1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 48 -1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 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 = 128 | | | ----------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 128 number of dos NEDOS = 301 number of ions NIONS = 10 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 27000 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 5014 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 6.79, 6.79, 6.79 a.u. NGXF,Y,Z is equivalent to a cutoff of 13.58, 13.58, 13.58 a.u. SYSTEM = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp- 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 = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = T aspherical Exc in radial PAW METAGGA= F non-selfconsistent MetaGGA calc. Electronic Relaxation 1 ENCUT = 262.5 eV 19.29 Ry 4.39 a.u. 9.70 9.70 9.70*2*pi/ulx,y,z ENINI = 262.5 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 =****** mass= -0.123E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 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 = 0.20E-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 LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type 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 LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser 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 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 86 reciprocal scheme for non local part use partial core corrections no Harris-corrections to forces use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 262.47 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: 2733 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 2695 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 2690 k-point 4 : -0.3333 0.3333 0.0000 plane waves: 2708 maximum and minimum number of plane-waves per node : 2733 2690 maximum number of plane-waves: 2733 maximum index in each direction: IXMAX= 10 IYMAX= 9 IZMAX= 9 IXMIN= -10 IYMIN= -10 IZMIN= -9 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 42 to avoid them WARNING: aliasing errors must be expected set NGY to 40 to avoid them WARNING: aliasing errors must be expected set NGZ to 40 to avoid them 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 42101. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 6780. kBytes fftplans : 255. kBytes grid : 2544. kBytes one-center: 311. kBytes wavefun : 2211. kBytes INWAV: cpu time 0.0001: real time 0.0001 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: charge density of overlapping atoms calculated number of electron 84.0000000 magnetization 0.0010000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 283 (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 0.0012: real time 0.0012 --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.0150: real time 0.0156 CMBJ = 1.0000 SETDIJ: cpu time 0.7105: real time 0.7135 TRIAL : cpu time 1.0893: real time 1.0958 CORREC: cpu time 0.0003: real time 0.0003 -------------------------------------------- LOOP: cpu time 1.8180: real time 1.8290 eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.2361984E+05 (-0.2862698E+04) number of electron 84.0000000 magnetization 0.0010000 augmentation part 84.0000000 magnetization 0.0010000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1635.33008891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 0.00000000 PAW double counting = 4158.30937720 18423.52651255 entropy T*S EENTRO = -0.00877452 eigenvalues EBANDS = 886.71250896 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23619.83911158 eV energy without entropy = 23619.84788610 energy(sigma->0) = 23619.84203642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- TRIAL : cpu time 1.2423: real time 1.2497 CORREC: cpu time 0.0003: real time 0.0003 -------------------------------------------- LOOP: cpu time 1.2435: real time 1.2509 eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.2104718E+03 (-0.1991643E+03) number of electron 84.0000000 magnetization 0.0010000 augmentation part 84.0000000 magnetization 0.0010000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1635.33008891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 0.00000000 PAW double counting = 4158.30937720 18423.52651255 entropy T*S EENTRO = -0.03710103 eigenvalues EBANDS = 676.26906329 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23409.36733940 eV energy without entropy = 23409.40444043 energy(sigma->0) = 23409.37970641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- TRIAL : cpu time 1.2580: real time 1.2657 CORREC: cpu time 0.0003: real time 0.0003 -------------------------------------------- LOOP: cpu time 1.2585: real time 1.2662 eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2629534E+02 (-0.2573800E+02) number of electron 84.0000000 magnetization 0.0010000 augmentation part 84.0000000 magnetization 0.0010000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1635.33008891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 0.00000000 PAW double counting = 4158.30937720 18423.52651255 entropy T*S EENTRO = -0.05373307 eigenvalues EBANDS = 649.99035575 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23383.07199981 eV energy without entropy = 23383.12573289 energy(sigma->0) = 23383.08991084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- TRIAL : cpu time 1.6879: real time 1.6984 CORREC: cpu time 0.0003: real time 0.0003 -------------------------------------------- LOOP: cpu time 1.6883: real time 1.6989 eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.3614872E+01 (-0.3603892E+01) number of electron 84.0000000 magnetization 0.0010000 augmentation part 84.0000000 magnetization 0.0010000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1635.33008891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 0.00000000 PAW double counting = 4158.30937720 18423.52651255 entropy T*S EENTRO = -0.05268298 eigenvalues EBANDS = 646.37443359 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23379.45712775 eV energy without entropy = 23379.50981073 energy(sigma->0) = 23379.47468874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- TRIAL : cpu time 1.5338: real time 1.5432 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0779: real time 0.0783 -------------------------------------------- LOOP: cpu time 1.6121: real time 1.6220 eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.4108612E-01 (-0.4099666E-01) number of electron 83.9999922 magnetization -0.0005277 augmentation part 11.5575801 magnetization 0.0004826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1635.33008891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 0.00000000 PAW double counting = 4158.30937720 18423.52651255 entropy T*S EENTRO = -0.05308377 eigenvalues EBANDS = 646.33374826 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23379.41604163 eV energy without entropy = 23379.46912540 energy(sigma->0) = 23379.43373622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.0108: real time 0.0109 CMBJ = 2.0000 SETDIJ: cpu time 0.7215: real time 0.7244 TRIAL : cpu time 0.1581: real time 0.1602 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0741: real time 0.0745 -------------------------------------------- LOOP: cpu time 0.9651: real time 0.9704 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.6555120E+03 (-0.4238382E+03) number of electron 83.9999941 magnetization 0.0047868 augmentation part 9.1068384 magnetization 0.0024282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1175.85046515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 476.72586052 PAW double counting = 66882.62278535 -44065.05130337 entropy T*S EENTRO = -0.02171404 eigenvalues EBANDS = 129.90466471 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 24034.92803459 eV energy without entropy = 24034.94974863 energy(sigma->0) = 24034.93527260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.0097: real time 0.0097 CMBJ = 1.0000 SETDIJ: cpu time 0.7222: real time 0.7250 TRIAL : cpu time 0.1540: real time 0.1557 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0745: real time 0.0751 -------------------------------------------- LOOP: cpu time 0.9609: real time 0.9661 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4049419E+03 (-0.4817894E+03) number of electron 83.9999968 magnetization -0.0020037 augmentation part 5.3232925 magnetization 0.0035205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1210.52383121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 810.13314758 PAW double counting = 64946.45663276 -42222.47058123 entropy T*S EENTRO = 0.02641338 eigenvalues EBANDS = -480.21706607 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23629.98616410 eV energy without entropy = 23629.95975072 energy(sigma->0) = 23629.97735964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.0100: real time 0.0100 CMBJ = 1.0000 SETDIJ: cpu time 0.7220: real time 0.7247 TRIAL : cpu time 0.1519: real time 0.1537 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0740: real time 0.0744 -------------------------------------------- LOOP: cpu time 0.9584: real time 0.9632 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1949968E+03 (-0.1118116E+03) number of electron 83.9999979 magnetization -0.0081076 augmentation part 3.4146233 magnetization -0.0002238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1400.36626650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1031.13072553 PAW double counting = 21231.44958128 1420.52465707 entropy T*S EENTRO = 0.00563467 eigenvalues EBANDS = -634.40528880 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23434.98939827 eV energy without entropy = 23434.98376360 energy(sigma->0) = 23434.98752005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.0101: real time 0.0102 CMBJ = 1.0971 SETDIJ: cpu time 0.7219: real time 0.7247 TRIAL : cpu time 0.1511: real time 0.1524 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0738: real time 0.0745 -------------------------------------------- LOOP: cpu time 0.9574: real time 0.9623 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.4740676E+02 (-0.3425484E+02) number of electron 83.9999980 magnetization -0.0063095 augmentation part 3.1775682 magnetization -0.0010002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1611.25047330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1180.07554443 PAW double counting = 7038.21244167 15568.97267657 entropy T*S EENTRO = 0.00539982 eigenvalues EBANDS = -480.24924355 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23482.39615680 eV energy without entropy = 23482.39075697 energy(sigma->0) = 23482.39435685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.0099: real time 0.0099 CMBJ = 1.1883 SETDIJ: cpu time 0.7216: real time 0.7242 TRIAL : cpu time 0.1500: real time 0.1517 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0731: real time 0.0735 -------------------------------------------- LOOP: cpu time 0.9551: real time 0.9599 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1321673E+02 (-0.1766596E+02) number of electron 83.9999981 magnetization -0.0052286 augmentation part 3.4137311 magnetization -0.0007436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1686.60239259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1211.05021422 PAW double counting = 5786.48793919 16814.12321658 entropy T*S EENTRO = 0.00468124 eigenvalues EBANDS = -416.08106299 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23495.61289053 eV energy without entropy = 23495.60820928 energy(sigma->0) = 23495.61133011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.0100: real time 0.0101 CMBJ = 1.2496 SETDIJ: cpu time 0.7216: real time 0.7244 TRIAL : cpu time 0.1516: real time 0.1533 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0751: real time 0.0755 -------------------------------------------- LOOP: cpu time 0.9588: real time 0.9637 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1745384E+02 (-0.4292266E+01) number of electron 83.9999983 magnetization -0.0041800 augmentation part 3.5290374 magnetization -0.0005972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1671.34981814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1184.25536966 PAW double counting = 6373.05958702 16234.86718506 entropy T*S EENTRO = 0.00424997 eigenvalues EBANDS = -429.30752764 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23478.15905351 eV energy without entropy = 23478.15480354 energy(sigma->0) = 23478.15763685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.0102: real time 0.0102 CMBJ = 1.2865 SETDIJ: cpu time 0.7230: real time 0.7258 TRIAL : cpu time 0.1534: real time 0.1548 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0780: real time 0.0787 -------------------------------------------- LOOP: cpu time 0.9650: real time 0.9700 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1089111E+02 (-0.1977583E+01) number of electron 83.9999985 magnetization -0.0032304 augmentation part 3.5053487 magnetization -0.0008030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1652.61027111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1163.95724336 PAW double counting = 7444.10744219 15166.21664283 entropy T*S EENTRO = 0.00421071 eigenvalues EBANDS = -441.03694326 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23467.26794028 eV energy without entropy = 23467.26372957 energy(sigma->0) = 23467.26653671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.0106: real time 0.0106 CMBJ = 1.3098 SETDIJ: cpu time 0.7218: real time 0.7244 TRIAL : cpu time 0.1521: real time 0.1538 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0742: real time 0.0746 -------------------------------------------- LOOP: cpu time 0.9592: real time 0.9640 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.7889905E-02 (-0.1411873E+01) number of electron 83.9999985 magnetization -0.0024882 augmentation part 3.4525873 magnetization -0.0009804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1655.82752348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1162.11937430 PAW double counting = 8320.94214752 14286.69032293 entropy T*S EENTRO = 0.00431614 eigenvalues EBANDS = -433.28227810 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23467.27583018 eV energy without entropy = 23467.27151405 energy(sigma->0) = 23467.27439147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.0103: real time 0.0104 CMBJ = 1.3254 SETDIJ: cpu time 0.7216: real time 0.7245 TRIAL : cpu time 0.1506: real time 0.1523 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0738: real time 0.0742 -------------------------------------------- LOOP: cpu time 0.9568: real time 0.9618 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.5509724E+01 (-0.4981505E+00) number of electron 83.9999985 magnetization -0.0019298 augmentation part 3.4240426 magnetization -0.0009251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1669.70015315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1167.73690752 PAW double counting = 8806.98156702 13797.34518619 entropy T*S EENTRO = 0.00439758 eigenvalues EBANDS = -416.21184575 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23472.78555427 eV energy without entropy = 23472.78115669 energy(sigma->0) = 23472.78408841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.0102: real time 0.0103 CMBJ = 1.3341 SETDIJ: cpu time 0.7213: real time 0.7242 TRIAL : cpu time 0.1494: real time 0.1509 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0734: real time 0.0740 -------------------------------------------- LOOP: cpu time 0.9548: real time 0.9599 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.5260035E+01 (-0.1278714E+00) number of electron 83.9999986 magnetization -0.0015037 augmentation part 3.4245546 magnetization -0.0007185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1681.53400209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.57696462 PAW double counting = 9059.27559169 13543.26788287 entropy T*S EENTRO = 0.00441242 eigenvalues EBANDS = -402.17482175 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23478.04558922 eV energy without entropy = 23478.04117680 energy(sigma->0) = 23478.04411841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.0101: real time 0.0101 CMBJ = 1.3381 SETDIJ: cpu time 0.7217: real time 0.7244 TRIAL : cpu time 0.1500: real time 0.1516 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0735: real time 0.0738 -------------------------------------------- LOOP: cpu time 0.9557: real time 0.9605 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2599000E+01 (-0.6013099E-01) number of electron 83.9999986 magnetization -0.0011751 augmentation part 3.4392783 magnetization -0.0005274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1687.25531243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1174.28587919 PAW double counting = 9226.46299606 13375.85689739 entropy T*S EENTRO = 0.00440078 eigenvalues EBANDS = -395.33985970 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23480.64458922 eV energy without entropy = 23480.64018844 energy(sigma->0) = 23480.64312229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.0100: real time 0.0101 CMBJ = 1.3397 SETDIJ: cpu time 0.7218: real time 0.7247 TRIAL : cpu time 0.1540: real time 0.1557 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0743: real time 0.0746 -------------------------------------------- LOOP: cpu time 0.9606: real time 0.9655 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.5214282E+00 (-0.3080009E-01) number of electron 83.9999985 magnetization -0.0009216 augmentation part 3.4534416 magnetization -0.0004152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1688.49638204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1173.84703783 PAW double counting = 9351.76832877 13251.07587223 entropy T*S EENTRO = 0.00439728 eigenvalues EBANDS = -393.66281646 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.16601741 eV energy without entropy = 23481.16162013 energy(sigma->0) = 23481.16455165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 0.0099: real time 0.0100 CMBJ = 1.3405 SETDIJ: cpu time 0.7227: real time 0.7253 TRIAL : cpu time 0.1533: real time 0.1550 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0736: real time 0.0744 -------------------------------------------- LOOP: cpu time 0.9600: real time 0.9651 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2402360E+00 (-0.1056818E-01) number of electron 83.9999985 magnetization -0.0007261 augmentation part 3.4609174 magnetization -0.0003530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1688.03663634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.86122090 PAW double counting = 9431.35257708 13172.03485613 entropy T*S EENTRO = 0.00440799 eigenvalues EBANDS = -393.92020991 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23480.92578144 eV energy without entropy = 23480.92137345 energy(sigma->0) = 23480.92431211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- POTLOK: cpu time 0.0103: real time 0.0103 CMBJ = 1.3413 SETDIJ: cpu time 0.7215: real time 0.7242 TRIAL : cpu time 0.1573: real time 0.1590 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0741: real time 0.0744 -------------------------------------------- LOOP: cpu time 0.9636: real time 0.9684 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2004633E+00 (-0.3955839E-02) number of electron 83.9999985 magnetization -0.0005749 augmentation part 3.4630040 magnetization -0.0003056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1687.58047070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.20514736 PAW double counting = 9467.23998648 13136.41854266 entropy T*S EENTRO = 0.00442547 eigenvalues EBANDS = -394.19187193 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23480.72531816 eV energy without entropy = 23480.72089269 energy(sigma->0) = 23480.72384300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- POTLOK: cpu time 0.0103: real time 0.0104 CMBJ = 1.3423 SETDIJ: cpu time 0.7213: real time 0.7242 TRIAL : cpu time 0.1483: real time 0.1497 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0736: real time 0.0742 -------------------------------------------- LOOP: cpu time 0.9540: real time 0.9589 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.5066451E-01 (-0.2485617E-02) number of electron 83.9999985 magnetization -0.0004575 augmentation part 3.4632141 magnetization -0.0002592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1687.62330850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1171.99586486 PAW double counting = 9476.45154754 13127.25769979 entropy T*S EENTRO = 0.00444302 eigenvalues EBANDS = -393.93982279 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23480.77598266 eV energy without entropy = 23480.77153964 energy(sigma->0) = 23480.77450166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- POTLOK: cpu time 0.0100: real time 0.0101 CMBJ = 1.3433 SETDIJ: cpu time 0.7214: real time 0.7240 TRIAL : cpu time 0.1504: real time 0.1523 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0737: real time 0.0740 -------------------------------------------- LOOP: cpu time 0.9560: real time 0.9609 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2155395E+00 (-0.1401720E-02) number of electron 83.9999985 magnetization -0.0003660 augmentation part 3.4637482 magnetization -0.0002139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1688.02198407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.02949369 PAW double counting = 9478.13924629 13125.54803283 entropy T*S EENTRO = 0.00445826 eigenvalues EBANDS = -393.33728586 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23480.99152221 eV energy without entropy = 23480.98706395 energy(sigma->0) = 23480.99003612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- POTLOK: cpu time 0.0096: real time 0.0097 CMBJ = 1.3441 SETDIJ: cpu time 0.7205: real time 0.7237 TRIAL : cpu time 0.1493: real time 0.1511 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0736: real time 0.0739 -------------------------------------------- LOOP: cpu time 0.9536: real time 0.9588 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2431185E+00 (-0.6520022E-03) number of electron 83.9999985 magnetization -0.0002944 augmentation part 3.4649583 magnetization -0.0001738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1688.50095611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.11059044 PAW double counting = 9483.07940726 13120.60354710 entropy T*S EENTRO = 0.00447091 eigenvalues EBANDS = -392.69198253 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.23464071 eV energy without entropy = 23481.23016980 energy(sigma->0) = 23481.23315041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- POTLOK: cpu time 0.0097: real time 0.0097 CMBJ = 1.3447 SETDIJ: cpu time 0.7210: real time 0.7238 TRIAL : cpu time 0.1505: real time 0.1521 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0733: real time 0.0739 -------------------------------------------- LOOP: cpu time 0.9549: real time 0.9601 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1877001E+00 (-0.3279895E-03) number of electron 83.9999985 magnetization -0.0002378 augmentation part 3.4662944 magnetization -0.0001414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1688.88062564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.15349785 PAW double counting = 9493.37840906 13110.33149927 entropy T*S EENTRO = 0.00448090 eigenvalues EBANDS = -392.19448698 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.42234076 eV energy without entropy = 23481.41785987 energy(sigma->0) = 23481.42084713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- POTLOK: cpu time 0.0100: real time 0.0100 CMBJ = 1.3450 SETDIJ: cpu time 0.7209: real time 0.7236 TRIAL : cpu time 0.1486: real time 0.1506 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0739: real time 0.0743 -------------------------------------------- LOOP: cpu time 0.9539: real time 0.9589 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1123835E+00 (-0.1788780E-03) number of electron 83.9999985 magnetization -0.0001929 augmentation part 3.4673438 magnetization -0.0001158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.10802845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.15290727 PAW double counting = 9506.52162762 13097.22404417 entropy T*S EENTRO = 0.00448817 eigenvalues EBANDS = -391.88988358 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.53472423 eV energy without entropy = 23481.53023606 energy(sigma->0) = 23481.53322817 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- POTLOK: cpu time 0.0105: real time 0.0105 CMBJ = 1.3452 SETDIJ: cpu time 0.7212: real time 0.7239 TRIAL : cpu time 0.1489: real time 0.1503 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0738: real time 0.0744 -------------------------------------------- LOOP: cpu time 0.9548: real time 0.9596 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.5820552E-01 (-0.9120252E-04) number of electron 83.9999985 magnetization -0.0001570 augmentation part 3.4680596 magnetization -0.0000953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.22187592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.13202083 PAW double counting = 9519.10811397 13084.66555400 entropy T*S EENTRO = 0.00449300 eigenvalues EBANDS = -391.72494760 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.59292975 eV energy without entropy = 23481.58843674 energy(sigma->0) = 23481.59143208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- POTLOK: cpu time 0.0100: real time 0.0100 CMBJ = 1.3454 SETDIJ: cpu time 0.7219: real time 0.7244 TRIAL : cpu time 0.1507: real time 0.1525 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0750: real time 0.0754 -------------------------------------------- LOOP: cpu time 0.9580: real time 0.9629 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3429345E-01 (-0.4611937E-04) number of electron 83.9999985 magnetization -0.0001281 augmentation part 3.4685522 magnetization -0.0000787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.28627836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.11027280 PAW double counting = 9529.00714726 13074.78455302 entropy T*S EENTRO = 0.00449608 eigenvalues EBANDS = -391.62254082 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.62722320 eV energy without entropy = 23481.62272712 energy(sigma->0) = 23481.62572450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- POTLOK: cpu time 0.0105: real time 0.0108 CMBJ = 1.3455 SETDIJ: cpu time 0.7207: real time 0.7233 TRIAL : cpu time 0.1489: real time 0.1505 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0753: real time 0.0756 -------------------------------------------- LOOP: cpu time 0.9558: real time 0.9607 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2953993E-01 (-0.2553815E-04) number of electron 83.9999985 magnetization -0.0001048 augmentation part 3.4689110 magnetization -0.0000653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.34318331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.09640835 PAW double counting = 9535.72670361 13068.07698380 entropy T*S EENTRO = 0.00449810 eigenvalues EBANDS = -391.53422170 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.65676313 eV energy without entropy = 23481.65226503 energy(sigma->0) = 23481.65526376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- POTLOK: cpu time 0.0102: real time 0.0105 CMBJ = 1.3456 SETDIJ: cpu time 0.7210: real time 0.7238 TRIAL : cpu time 0.1504: real time 0.1517 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0740: real time 0.0746 -------------------------------------------- LOOP: cpu time 0.9575: real time 0.9631 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2926864E-01 (-0.1485734E-04) number of electron 83.9999985 magnetization -0.0000859 augmentation part 3.4691750 magnetization -0.0000541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.40193891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.08993474 PAW double counting = 9539.88491576 13063.92749249 entropy T*S EENTRO = 0.00449954 eigenvalues EBANDS = -391.44844671 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.68603177 eV energy without entropy = 23481.68153223 energy(sigma->0) = 23481.68453192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- POTLOK: cpu time 0.0098: real time 0.0099 CMBJ = 1.3457 SETDIJ: cpu time 0.7208: real time 0.7236 TRIAL : cpu time 0.1472: real time 0.1488 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0736: real time 0.0739 -------------------------------------------- LOOP: cpu time 0.9519: real time 0.9567 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2605398E-01 (-0.8583806E-05) number of electron 83.9999985 magnetization -0.0000706 augmentation part 3.4693699 magnetization -0.0000447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.45511755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.08726142 PAW double counting = 9542.48418304 13061.33460578 entropy T*S EENTRO = 0.00450064 eigenvalues EBANDS = -391.37292278 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.71208575 eV energy without entropy = 23481.70758511 energy(sigma->0) = 23481.71058554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- POTLOK: cpu time 0.0097: real time 0.0098 CMBJ = 1.3458 SETDIJ: cpu time 0.7213: real time 0.7241 TRIAL : cpu time 0.1495: real time 0.1512 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0737: real time 0.0740 -------------------------------------------- LOOP: cpu time 0.9547: real time 0.9595 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2024491E-01 (-0.4965438E-05) number of electron 83.9999985 magnetization -0.0000581 augmentation part 3.4695196 magnetization -0.0000368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.49640781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.08546274 PAW double counting = 9544.32452701 13059.49893566 entropy T*S EENTRO = 0.00450148 eigenvalues EBANDS = -391.31426389 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.73233066 eV energy without entropy = 23481.72782918 energy(sigma->0) = 23481.73083016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- POTLOK: cpu time 0.0100: real time 0.0101 CMBJ = 1.3459 SETDIJ: cpu time 0.7210: real time 0.7239 TRIAL : cpu time 0.1507: real time 0.1525 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0739: real time 0.0745 -------------------------------------------- LOOP: cpu time 0.9562: real time 0.9615 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1458549E-01 (-0.2901918E-05) number of electron 83.9999985 magnetization -0.0000479 augmentation part 3.4696399 magnetization -0.0000303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.52592948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.08354072 PAW double counting = 9545.82596528 13058.00114662 entropy T*S EENTRO = 0.00450211 eigenvalues EBANDS = -391.27188477 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.74691615 eV energy without entropy = 23481.74241403 energy(sigma->0) = 23481.74541544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- POTLOK: cpu time 0.0101: real time 0.0101 CMBJ = 1.3459 SETDIJ: cpu time 0.7207: real time 0.7236 TRIAL : cpu time 0.1488: real time 0.1505 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0737: real time 0.0740 -------------------------------------------- LOOP: cpu time 0.9546: real time 0.9607 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1059388E-01 (-0.1683981E-05) number of electron 83.9999985 magnetization -0.0000396 augmentation part 3.4697335 magnetization -0.0000251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.54725442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.08175388 PAW double counting = 9547.11302886 13056.71714109 entropy T*S EENTRO = 0.00450260 eigenvalues EBANDS = -391.24123779 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.75751003 eV energy without entropy = 23481.75300744 energy(sigma->0) = 23481.75600917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- POTLOK: cpu time 0.0098: real time 0.0099 CMBJ = 1.3459 SETDIJ: cpu time 0.7207: real time 0.7237 TRIAL : cpu time 0.1503: real time 0.1515 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0736: real time 0.0743 -------------------------------------------- LOOP: cpu time 0.9549: real time 0.9599 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.8066774E-02 (-0.9641943E-06) number of electron 83.9999985 magnetization -0.0000327 augmentation part 3.4698001 magnetization -0.0000209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.56345986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.08048254 PAW double counting = 9548.17632923 13055.65625219 entropy T*S EENTRO = 0.00450297 eigenvalues EBANDS = -391.21810619 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.76557681 eV energy without entropy = 23481.76107383 energy(sigma->0) = 23481.76407582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- POTLOK: cpu time 0.0101: real time 0.0101 CMBJ = 1.3459 SETDIJ: cpu time 0.7209: real time 0.7236 TRIAL : cpu time 0.1486: real time 0.1502 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0748: real time 0.0752 -------------------------------------------- LOOP: cpu time 0.9548: real time 0.9596 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.6274691E-02 (-0.5460395E-06) number of electron 83.9999985 magnetization -0.0000271 augmentation part 3.4698457 magnetization -0.0000173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.57603574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.07984405 PAW double counting = 9548.99999347 13054.83422494 entropy T*S EENTRO = 0.00450327 eigenvalues EBANDS = -391.20025449 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.77185150 eV energy without entropy = 23481.76734823 energy(sigma->0) = 23481.77035041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- POTLOK: cpu time 0.0101: real time 0.0101 CMBJ = 1.3460 SETDIJ: cpu time 0.7205: real time 0.7236 TRIAL : cpu time 0.1491: real time 0.1507 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0739: real time 0.0742 -------------------------------------------- LOOP: cpu time 0.9541: real time 0.9591 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.4855980E-02 (-0.3095839E-06) number of electron 83.9999985 magnetization -0.0000225 augmentation part 3.4698797 magnetization -0.0000143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.58575356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.07955790 PAW double counting = 9549.60163049 13054.23360809 entropy T*S EENTRO = 0.00450350 eigenvalues EBANDS = -391.18641501 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.77670748 eV energy without entropy = 23481.77220398 energy(sigma->0) = 23481.77520631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- POTLOK: cpu time 0.0099: real time 0.0100 CMBJ = 1.3460 SETDIJ: cpu time 0.7234: real time 0.7265 TRIAL : cpu time 0.1520: real time 0.1532 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0735: real time 0.0742 -------------------------------------------- LOOP: cpu time 0.9593: real time 0.9643 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3738485E-02 (-0.1755611E-06) number of electron 83.9999985 magnetization -0.0000187 augmentation part 3.4699065 magnetization -0.0000119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.59326614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.07938022 PAW double counting = 9550.02803035 13053.80795163 entropy T*S EENTRO = 0.00450368 eigenvalues EBANDS = -391.17572990 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.78044596 eV energy without entropy = 23481.77594228 energy(sigma->0) = 23481.77894474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- POTLOK: cpu time 0.0103: real time 0.0104 CMBJ = 1.3460 SETDIJ: cpu time 0.7224: real time 0.7250 TRIAL : cpu time 0.1485: real time 0.1500 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0739: real time 0.0742 -------------------------------------------- LOOP: cpu time 0.9555: real time 0.9601 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2841424E-02 (-0.1005967E-06) number of electron 83.9999985 magnetization -0.0000155 augmentation part 3.4699269 magnetization -0.0000099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.59900117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.07916723 PAW double counting = 9550.33144177 13053.50514617 entropy T*S EENTRO = 0.00450381 eigenvalues EBANDS = -391.16754659 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.78328739 eV energy without entropy = 23481.77878357 energy(sigma->0) = 23481.78178611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- POTLOK: cpu time 0.0108: real time 0.0108 CMBJ = 1.3460 SETDIJ: cpu time 0.7208: real time 0.7237 TRIAL : cpu time 0.1489: real time 0.1505 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0739: real time 0.0741 -------------------------------------------- LOOP: cpu time 0.9548: real time 0.9596 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2135856E-02 (-0.5802331E-07) number of electron 83.9999985 magnetization -0.0000129 augmentation part 3.4699417 magnetization -0.0000082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.60331190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.07898992 PAW double counting = 9550.55250279 13053.28455606 entropy T*S EENTRO = 0.00450392 eigenvalues EBANDS = -391.16139374 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.78542324 eV energy without entropy = 23481.78091932 energy(sigma->0) = 23481.78392194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- POTLOK: cpu time 0.0101: real time 0.0102 CMBJ = 1.3460 SETDIJ: cpu time 0.7210: real time 0.7237 TRIAL : cpu time 0.1476: real time 0.1492 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0735: real time 0.0738 -------------------------------------------- LOOP: cpu time 0.9527: real time 0.9573 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1612517E-02 (-0.3355078E-07) number of electron 83.9999985 magnetization -0.0000107 augmentation part 3.4699526 magnetization -0.0000068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.60656018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.07887456 PAW double counting = 9550.71662247 13053.12077398 entropy T*S EENTRO = 0.00450400 eigenvalues EBANDS = -391.15675529 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.78703576 eV energy without entropy = 23481.78253176 energy(sigma->0) = 23481.78553443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- POTLOK: cpu time 0.0102: real time 0.0106 CMBJ = 1.3460 SETDIJ: cpu time 0.7209: real time 0.7236 TRIAL : cpu time 0.1494: real time 0.1511 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0743: real time 0.0746 -------------------------------------------- LOOP: cpu time 0.9553: real time 0.9604 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1237585E-02 (-0.1940527E-07) number of electron 83.9999985 magnetization -0.0000090 augmentation part 3.4699607 magnetization -0.0000057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.60905741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.07881308 PAW double counting = 9550.83955566 13052.99808754 entropy T*S EENTRO = 0.00450406 eigenvalues EBANDS = -391.15320582 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.78827334 eV energy without entropy = 23481.78376929 energy(sigma->0) = 23481.78677199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- POTLOK: cpu time 0.0101: real time 0.0101 CMBJ = 1.3460 SETDIJ: cpu time 0.7212: real time 0.7240 TRIAL : cpu time 0.1495: real time 0.1508 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0739: real time 0.0745 -------------------------------------------- LOOP: cpu time 0.9552: real time 0.9599 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.9487362E-03 (-0.1117456E-07) number of electron 83.9999985 magnetization -0.0000075 augmentation part 3.4699670 magnetization -0.0000048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.61097683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.07878153 PAW double counting = 9550.93226703 13052.90556270 entropy T*S EENTRO = 0.00450410 eigenvalues EBANDS = -391.15049271 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.78922208 eV energy without entropy = 23481.78471798 energy(sigma->0) = 23481.78772071 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- POTLOK: cpu time 0.0097: real time 0.0098 CMBJ = 1.3460 SETDIJ: cpu time 0.7207: real time 0.7233 TRIAL : cpu time 0.1471: real time 0.1488 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0731: real time 0.0734 -------------------------------------------- LOOP: cpu time 0.9512: real time 0.9558 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.7170844E-03 (-0.6434546E-08) number of electron 83.9999985 magnetization -0.0000062 augmentation part 3.4699717 magnetization -0.0000040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.61242832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.07875781 PAW double counting = 9551.00257543 13052.83539738 entropy T*S EENTRO = 0.00450414 eigenvalues EBANDS = -391.14844354 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.78993916 eV energy without entropy = 23481.78543503 energy(sigma->0) = 23481.78843778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- POTLOK: cpu time 0.0100: real time 0.0101 CMBJ = 1.3460 SETDIJ: cpu time 0.7206: real time 0.7234 TRIAL : cpu time 0.1483: real time 0.1500 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0735: real time 0.0739 -------------------------------------------- LOOP: cpu time 0.9530: real time 0.9579 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.5399380E-03 (-0.3748871E-08) number of electron 83.9999985 magnetization -0.0000052 augmentation part 3.4699754 magnetization -0.0000033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.61351944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.07872255 PAW double counting = 9551.05602858 13052.78205311 entropy T*S EENTRO = 0.00450417 eigenvalues EBANDS = -391.14688614 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.79047910 eV energy without entropy = 23481.78597494 energy(sigma->0) = 23481.78897771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- POTLOK: cpu time 0.0100: real time 0.0100 CMBJ = 1.3460 SETDIJ: cpu time 0.7205: real time 0.7232 TRIAL : cpu time 0.1486: real time 0.1504 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0740: real time 0.0746 -------------------------------------------- LOOP: cpu time 0.9536: real time 0.9586 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.4118082E-03 (-0.2188481E-08) number of electron 83.9999985 magnetization -0.0000044 augmentation part 3.4699782 magnetization -0.0000028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.61435416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.07869395 PAW double counting = 9551.09617020 13052.74199516 entropy T*S EENTRO = 0.00450419 eigenvalues EBANDS = -391.14569470 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.79089091 eV energy without entropy = 23481.78638673 energy(sigma->0) = 23481.78938952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- POTLOK: cpu time 0.0101: real time 0.0102 CMBJ = 1.3460 SETDIJ: cpu time 0.7208: real time 0.7234 TRIAL : cpu time 0.1500: real time 0.1516 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0741: real time 0.0744 -------------------------------------------- LOOP: cpu time 0.9554: real time 0.9601 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3165669E-03 (-0.1278425E-08) number of electron 83.9999985 magnetization -0.0000036 augmentation part 3.4699803 magnetization -0.0000023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.61499714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.07867317 PAW double counting = 9551.12665453 13052.71157559 entropy T*S EENTRO = 0.00450420 eigenvalues EBANDS = -391.14477916 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.79120748 eV energy without entropy = 23481.78670328 energy(sigma->0) = 23481.78970608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- POTLOK: cpu time 0.0101: real time 0.0102 CMBJ = 1.3460 SETDIJ: cpu time 0.7210: real time 0.7238 TRIAL : cpu time 0.1485: real time 0.1497 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0736: real time 0.0743 -------------------------------------------- LOOP: cpu time 0.9536: real time 0.9585 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2403685E-03 (-0.7475207E-09) number of electron 83.9999985 magnetization -0.0000031 augmentation part 3.4699820 magnetization -0.0000019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.61548484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.07865864 PAW double counting = 9551.14993889 13052.68833881 entropy T*S EENTRO = 0.00450421 eigenvalues EBANDS = -391.14408415 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.79144785 eV energy without entropy = 23481.78694363 energy(sigma->0) = 23481.78994644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- POTLOK: cpu time 0.0099: real time 0.0100 CMBJ = 1.3460 SETDIJ: cpu time 0.7208: real time 0.7234 TRIAL : cpu time 0.1481: real time 0.1497 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0739: real time 0.0742 -------------------------------------------- LOOP: cpu time 0.9533: real time 0.9579 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1845479E-03 (-0.4377692E-09) number of electron 83.9999985 magnetization -0.0000026 augmentation part 3.4699831 magnetization -0.0000016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.61586011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.07864735 PAW double counting = 9551.16775934 13052.67055560 entropy T*S EENTRO = 0.00450422 eigenvalues EBANDS = -391.14355030 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.79163239 eV energy without entropy = 23481.78712817 energy(sigma->0) = 23481.79013099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- POTLOK: cpu time 0.0101: real time 0.0102 CMBJ = 1.3460 SETDIJ: cpu time 0.7208: real time 0.7237 TRIAL : cpu time 0.1485: real time 0.1504 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0741: real time 0.0745 -------------------------------------------- LOOP: cpu time 0.9541: real time 0.9593 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1390190E-03 (-0.2578017E-09) number of electron 83.9999985 magnetization -0.0000021 augmentation part 3.4699841 magnetization -0.0000014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.61614226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.07863893 PAW double counting = 9551.18114120 13052.65719980 entropy T*S EENTRO = 0.00450423 eigenvalues EBANDS = -391.14314677 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.79177141 eV energy without entropy = 23481.78726718 energy(sigma->0) = 23481.79027000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- POTLOK: cpu time 0.0098: real time 0.0098 CMBJ = 1.3460 SETDIJ: cpu time 0.7210: real time 0.7237 TRIAL : cpu time 0.1485: real time 0.1500 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0737: real time 0.0745 -------------------------------------------- LOOP: cpu time 0.9535: real time 0.9584 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1099768E-03 (-0.1520776E-09) number of electron 83.9999985 magnetization -0.0000018 augmentation part 3.4699847 magnetization -0.0000011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.61636710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.07863254 PAW double counting = 9551.19125909 13052.64710549 entropy T*S EENTRO = 0.00450423 eigenvalues EBANDS = -391.14282916 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.79188139 eV energy without entropy = 23481.78737716 energy(sigma->0) = 23481.79037998 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- POTLOK: cpu time 0.0102: real time 0.0102 CMBJ = 1.3460 SETDIJ: cpu time 0.7215: real time 0.7241 TRIAL : cpu time 0.1497: real time 0.1513 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0743: real time 0.0747 -------------------------------------------- LOOP: cpu time 0.9561: real time 0.9608 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.7751788E-04 (-0.9106828E-10) number of electron 83.9999985 magnetization -0.0000015 augmentation part 3.4699854 magnetization -0.0000010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.61652285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.07862838 PAW double counting = 9551.19896674 13052.63940844 entropy T*S EENTRO = 0.00450424 eigenvalues EBANDS = -391.14260235 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.79195891 eV energy without entropy = 23481.78745467 energy(sigma->0) = 23481.79045750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- POTLOK: cpu time 0.0101: real time 0.0101 CMBJ = 1.3460 SETDIJ: cpu time 0.7203: real time 0.7231 TRIAL : cpu time 0.1477: real time 0.1490 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0733: real time 0.0740 -------------------------------------------- LOOP: cpu time 0.9518: real time 0.9566 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.6986186E-04 (-0.5402507E-10) number of electron 83.9999985 magnetization -0.0000013 augmentation part 3.4699856 magnetization -0.0000008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.61666834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.07862398 PAW double counting = 9551.20476612 13052.63362848 entropy T*S EENTRO = 0.00450424 eigenvalues EBANDS = -391.14240202 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.79202877 eV energy without entropy = 23481.78752453 energy(sigma->0) = 23481.79052736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- POTLOK: cpu time 0.0098: real time 0.0098 CMBJ = 1.3460 SETDIJ: cpu time 0.7205: real time 0.7232 TRIAL : cpu time 0.1481: real time 0.1498 CORREC: cpu time 0.0004: real time 0.0004 CHARGE: cpu time 0.0742: real time 0.0745 -------------------------------------------- LOOP: cpu time 0.9532: real time 0.9580 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3967549E-04 (-0.4291574E-10) number of electron 83.9999985 magnetization -0.0000011 augmentation part 3.4699862 magnetization -0.0000007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.61674513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.07862374 PAW double counting = 9551.20927528 13052.62911928 entropy T*S EENTRO = 0.00450424 eigenvalues EBANDS = -391.14228527 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.79206845 eV energy without entropy = 23481.78756420 energy(sigma->0) = 23481.79056703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- POTLOK: cpu time 0.0098: real time 0.0098 CMBJ = 1.3460 SETDIJ: cpu time 0.7206: real time 0.7236 TRIAL : cpu time 0.1481: real time 0.1497 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0736: real time 0.0739 -------------------------------------------- LOOP: cpu time 0.9525: real time 0.9575 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.4438987E-04 (-0.3958473E-10) number of electron 83.9999985 magnetization -0.0000009 augmentation part 3.4699862 magnetization -0.0000006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.61683940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.07862024 PAW double counting = 9551.21249058 13052.62591940 entropy T*S EENTRO = 0.00450424 eigenvalues EBANDS = -391.14215852 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.79211284 eV energy without entropy = 23481.78760859 energy(sigma->0) = 23481.79061142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- POTLOK: cpu time 0.0099: real time 0.0099 CMBJ = 1.3460 SETDIJ: cpu time 0.7200: real time 0.7228 TRIAL : cpu time 0.1485: real time 0.1499 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0735: real time 0.0741 -------------------------------------------- LOOP: cpu time 0.9525: real time 0.9573 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2229775E-04 (-0.5233650E-10) number of electron 83.9999985 magnetization -0.0000008 augmentation part 3.4699865 magnetization -0.0000005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.61688189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.07862291 PAW double counting = 9551.21504704 13052.62336225 entropy T*S EENTRO = 0.00450425 eigenvalues EBANDS = -391.14209574 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.79213513 eV energy without entropy = 23481.78763089 energy(sigma->0) = 23481.79063372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- POTLOK: cpu time 0.0101: real time 0.0101 CMBJ = 1.3460 SETDIJ: cpu time 0.7205: real time 0.7231 TRIAL : cpu time 0.1479: real time 0.1495 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0742: real time 0.0745 -------------------------------------------- LOOP: cpu time 0.9531: real time 0.9577 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2236855E-04 (-0.4330113E-10) number of electron 83.9999985 magnetization -0.0000006 augmentation part 3.4699866 magnetization -0.0000004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.61692792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.07861737 PAW double counting = 9551.21686620 13052.62154898 entropy T*S EENTRO = 0.00450425 eigenvalues EBANDS = -391.14202769 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.79215750 eV energy without entropy = 23481.78765325 energy(sigma->0) = 23481.79065609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- POTLOK: cpu time 0.0101: real time 0.0102 CMBJ = 1.3460 SETDIJ: cpu time 0.7201: real time 0.7229 TRIAL : cpu time 0.1491: real time 0.1505 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0740: real time 0.0747 -------------------------------------------- LOOP: cpu time 0.9537: real time 0.9587 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1594864E-04 (-0.2176656E-10) number of electron 83.9999985 magnetization -0.0000005 augmentation part 3.4699867 magnetization -0.0000003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.61696021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.07862078 PAW double counting = 9551.21837760 13052.62004219 entropy T*S EENTRO = 0.00450425 eigenvalues EBANDS = -391.14198746 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.79217345 eV energy without entropy = 23481.78766920 energy(sigma->0) = 23481.79067203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- POTLOK: cpu time 0.0097: real time 0.0098 CMBJ = 1.3460 SETDIJ: cpu time 0.7200: real time 0.7227 TRIAL : cpu time 0.1459: real time 0.1476 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0749: real time 0.0753 -------------------------------------------- LOOP: cpu time 0.9511: real time 0.9558 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1029293E-04 (-0.9731195E-11) number of electron 83.9999985 magnetization -0.0000004 augmentation part 3.4699868 magnetization -0.0000003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.61697983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.07861947 PAW double counting = 9551.21938322 13052.61903687 entropy T*S EENTRO = 0.00450425 eigenvalues EBANDS = -391.14195654 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.79218374 eV energy without entropy = 23481.78767949 energy(sigma->0) = 23481.79068233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- POTLOK: cpu time 0.0098: real time 0.0098 CMBJ = 1.3460 SETDIJ: cpu time 0.7199: real time 0.7227 TRIAL : cpu time 0.1478: real time 0.1493 CORREC: cpu time 0.0003: real time 0.0003 EDDIAG: cpu time 0.0485: real time 0.0494 CHARGE: cpu time 0.0746: real time 0.0750 -------------------------------------------- LOOP: cpu time 1.0010: real time 1.0067 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.8654431E-05 (-0.3737761E-10) number of electron 83.9999985 magnetization -0.0000004 augmentation part 3.4699869 magnetization -0.0000002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1689.61699654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1172.07861416 PAW double counting = 9551.22017070 13052.61825241 entropy T*S EENTRO = 0.00450425 eigenvalues EBANDS = -391.14192889 atomic energy EATOM = 6183.39884060 --------------------------------------------------- free energy TOTEN = 23481.79219240 eV energy without entropy = 23481.78768815 energy(sigma->0) = 23481.79069098 -------------------------------------------------------------------------------------------------------- average scaling for gradient 1.2793 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 -30.0737 2 -30.0737 3-101.5026 4 -67.3217 5 -73.2385 6 -73.2385 7 -73.2385 8 -73.2385 9 -73.2385 10 -73.2385 E-fermi : 2.4990 XC(G=0): -6.5382 alpha+bet : -9.0124 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -17.6808 1.00000 2 -17.6638 1.00000 3 -12.8234 1.00000 4 -12.8234 1.00000 5 -12.6179 1.00000 6 -12.1613 1.00000 7 -12.1613 1.00000 8 -12.1613 1.00000 9 -11.7892 1.00000 10 -11.7891 1.00000 11 -11.7891 1.00000 12 -11.1000 1.00000 13 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reached ---------------------------------------- FORLOC: cpu time 0.0003: real time 0.0003 FORNL : cpu time 0.0378: real time 0.0379 STRESS: cpu time 0.1468: real time 0.1480 FORCOR: cpu time 0.0067: real time 0.0068 OFIELD: cpu time 0.0001: real time 0.0001 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 218.27461 218.27461 218.27461 Ewald -1538.35073 -1538.35073 -1538.35073 -0.00000 -0.00000 -0.00000 Hartree 563.20567 563.20567 563.20567 0.00000 0.00000 0.00000 E(xc) -1239.17393 -1239.17393 -1239.17393 0.00015 0.00015 0.00015 Local -716.77429 -716.77429 -716.77427 0.00435 0.00435 0.00435 n-local 492.69493 492.69480 490.45731 1.04680 -0.45402 0.43122 augment 40.15410 40.15410 40.15410 -0.00080 -0.00080 -0.00080 Kinetic 1194.52915 1194.52850 1187.33020 3.49946 -1.45868 1.44529 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -988.5862695 -988.5862695 -988.5862695 0.0000000 0.0000000 -0.0000000 in kB -5650.1591201 -5650.1591201 -5650.1591201 0.0000000 0.0000000 -0.0000000 external PRESSURE = -5650.1591201 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 262.47 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 FORCES acting on ions: Electron-Ion Ewald-Force Non-Local-Force ----------------------------------------------------------------------------------------------- 0.782E-06 0.782E-06 0.101E-05 -.819E-14 0.766E-14 -.327E-14 -.271E-18 -.434E-18 -.427E-18 -.782E-06 -.782E-06 -.101E-05 0.874E-14 -.622E-14 0.968E-14 0.325E-18 0.867E-18 0.373E-18 -.688E-13 -.118E-12 0.781E-13 0.295E-13 0.000E+00 0.290E-13 0.132E-22 -.132E-22 0.132E-22 0.201E-11 0.502E-12 0.135E-11 -.152E-13 0.284E-13 0.423E-13 -.827E-24 0.000E+00 -.827E-24 -.554E+02 0.203E-03 0.208E-03 0.562E+02 -.311E-14 -.107E-15 -.128E+01 -.347E-17 -.173E-17 0.554E+02 -.203E-03 -.208E-03 -.562E+02 0.711E-14 -.389E-14 0.128E+01 0.000E+00 -.173E-17 0.209E-03 0.209E-03 -.554E+02 0.163E-14 -.178E-14 0.562E+02 0.000E+00 0.121E-16 -.128E+01 -.209E-03 -.209E-03 0.554E+02 -.463E-14 -.444E-15 -.562E+02 0.000E+00 0.520E-17 0.128E+01 0.203E-03 -.554E+02 0.208E-03 -.613E-15 0.562E+02 -.446E-14 -.173E-17 -.128E+01 -.694E-17 -.203E-03 0.554E+02 -.208E-03 -.163E-14 -.562E+02 0.398E-14 -.173E-17 0.128E+01 -.347E-17 ----------------------------------------------------------------------------------------------- -.694E-12 -.359E-11 0.429E-11 -.525E-14 0.711E-14 -.479E-15 -.448E-15 0.222E-15 -.104E-16 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 -0.522062 -0.000000 -0.000000 7.85512 5.19451 5.19451 0.522062 -0.000000 -0.000000 5.19451 5.19451 2.53390 0.000000 -0.000000 -0.522062 5.19451 5.19451 7.85512 0.000000 -0.000000 0.522062 5.19451 2.53390 5.19451 0.000000 -0.522062 -0.000000 5.19451 7.85512 5.19451 0.000000 0.522062 -0.000000 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = 23481.7921923974 eV energy without entropy= 23481.7876881487 energy(sigma->0) = 23481.79069098 -------------------------------------------------------------------------------------------------------- CMBJ = 1.3460 POTLOK: cpu time 0.7307: real time 0.7337 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 59.9693: real time 60.2912 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 1.968 5.842 0.172 7.983 2 1.968 5.842 0.172 7.983 3 0.501 0.460 9.952 10.913 4 0.104 0.095 9.213 9.412 5 1.318 2.947 0.009 4.273 6 1.318 2.947 0.009 4.273 7 1.318 2.931 0.009 4.257 8 1.318 2.931 0.009 4.257 9 1.318 2.947 0.009 4.273 10 1.318 2.947 0.009 4.273 -------------------------------------------------- tot 12.45 29.89 19.56 61.90 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 -0.000 0.000 -0.000 2 -0.000 -0.000 0.000 -0.000 3 0.000 0.000 -0.000 0.000 4 0.000 0.000 -0.000 -0.000 5 -0.000 -0.000 0.000 -0.000 6 -0.000 -0.000 0.000 -0.000 7 -0.000 -0.000 0.000 -0.000 8 -0.000 -0.000 0.000 -0.000 9 -0.000 -0.000 0.000 -0.000 10 -0.000 -0.000 0.000 -0.000 -------------------------------------------------- tot 0.00 -0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 42101. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 6780. kBytes fftplans : 255. kBytes grid : 2544. kBytes one-center: 311. kBytes wavefun : 2211. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 60.982 User time (sec): 60.670 System time (sec): 0.311 Elapsed time (sec): 61.730 Maximum memory used (kb): 395464. Average memory used (kb): 0. Minor page faults: 107377 Major page faults: 44 Voluntary context switches: 1728