vasp.6.4.3 19Mar24 (build May 12 2024 01:18:22) complex MD_VERSION_INFO: Compiled 2024-05-11T23:28:39-UTC in mrdevlin:/home/medea/data/ build/svnuser/vasp6.4.3/202405112235/x86_64/src/src/build/std from git 20240511 2235 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.13 08:17:52 running 64 mpi-ranks, on 1 nodes distrk: each k-point on 64 cores, 1 groups distr: one band on NCORE= 1 cores, 64 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = * (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1096926_symmetrized.cif (VASP) PREC = Accurate ENCUT = 500.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 900 ALGO = Damped TIME = 0.2 ISPIN = 2 MAGMOM = 3*0 0.001 6*0 INIWAV = 1 ISTART = 0 NELMDL = 2 NBANDS = 75 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 2.35 1.44 1.34 0.99 NPAR = 64 POTCAR: PAW_PBE Cs_sv 08Apr2002 POTCAR: PAW_PBE In_d 06Sep2000 POTCAR: PAW_PBE Ag 02Apr2005 POTCAR: PAW_PBE Cl 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Cs_sv 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE In_d 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE Ag 02Apr2005 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE Cl 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 PAW_PBE Cs_sv 08Apr2002 : energy of atom 1 EATOM= -555.6835 kinetic energy error for atom= 0.0019 (will be added to EATOM!!) PAW_PBE In_d 06Sep2000 : energy of atom 2 EATOM=-1576.8302 kinetic energy error for atom= 0.0036 (will be added to EATOM!!) PAW_PBE Ag 02Apr2005 : energy of atom 3 EATOM=-1037.2675 kinetic energy error for atom= 0.0052 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0030 (will be added to EATOM!!) POSCAR: * (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp positions in direct lattice No initial velocities read in exchange-correlation table for PE RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.250 0.250 0.250- 5 3.67 8 3.67 10 3.67 6 3.67 8 3.67 9 3.67 6 3.67 7 3.67 10 3.67 5 3.67 7 3.67 9 3.67 3 4.50 3 4.50 3 4.50 3 4.50 2 0.750 0.750 0.750- 6 3.67 8 3.67 10 3.67 5 3.67 8 3.67 9 3.67 5 3.67 7 3.67 10 3.67 6 3.67 7 3.67 9 3.67 3 4.50 3 4.50 3 4.50 3 4.50 3 0.000 0.000 0.000- 5 2.53 6 2.53 7 2.53 8 2.53 9 2.53 10 2.53 2 4.50 2 4.50 2 4.50 1 4.50 1 4.50 1 4.50 2 4.50 1 4.50 4 0.500 0.500 0.500- 5 2.66 6 2.66 7 2.66 8 2.66 9 2.66 10 2.66 5 0.756 0.244 0.244- 3 2.53 4 2.66 1 3.67 2 3.67 2 3.67 1 3.67 6 0.244 0.756 0.756- 3 2.53 4 2.66 2 3.67 2 3.67 1 3.67 1 3.67 7 0.244 0.244 0.756- 3 2.53 4 2.66 1 3.67 2 3.67 2 3.67 1 3.67 8 0.756 0.756 0.244- 3 2.53 4 2.66 2 3.67 2 3.67 1 3.67 1 3.67 9 0.244 0.756 0.244- 3 2.53 4 2.66 1 3.67 2 3.67 2 3.67 1 3.67 10 0.756 0.244 0.756- 3 2.53 4 2.66 2 3.67 2 3.67 1 3.67 1 3.67 LATTYP: Found a face centered cubic cell. ALAT = 10.3890257600 Lattice vectors: A1 = ( 0.0000000000, 5.1945128800, 5.1945128800) A2 = ( 5.1945128800, 0.0000000000, 5.1945128800) A3 = ( 5.1945128800, 5.1945128800, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a face centered cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry O_h . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a face centered cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry O_h . Analysis of structural, dynamic, and magnetic symmetry: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a face centered cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations. The overall configuration has the point symmetry O_h . Subroutine INISYM returns: Found 48 space group operations (whereof 48 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 280.3267 direct lattice vectors reciprocal lattice vectors 0.000000000 5.194512880 5.194512880 -0.096255416 0.096255416 0.096255416 5.194512880 0.000000000 5.194512880 0.096255416 -0.096255416 0.096255416 5.194512880 5.194512880 0.000000000 0.096255416 0.096255416 -0.096255416 length of vectors 7.346150565 7.346150565 7.346150565 0.166719272 0.166719272 0.166719272 position of ions in fractional coordinates (direct lattice) 0.250000000 0.250000000 0.250000000 0.750000000 0.750000000 0.750000000 0.000000000 0.000000000 0.000000000 0.500000000 0.500000000 0.500000000 0.756098260 0.243901740 0.243901740 0.243901740 0.756098260 0.756098260 0.243901740 0.243901740 0.756098260 0.756098260 0.756098260 0.243901740 0.243901740 0.756098260 0.243901740 0.756098260 0.243901740 0.756098260 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 3 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) -0.032085139 0.032085139 0.032085139 0.333333333 0.000000000 0.000000000 0.032085139 -0.032085139 0.032085139 0.000000000 0.333333333 0.000000000 0.032085139 0.032085139 -0.032085139 0.000000000 0.000000000 0.333333333 Length of vectors 0.055573091 0.055573091 0.055573091 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 8.000000 0.333333 0.333333 0.000000 6.000000 -0.333333 0.333333 0.000000 12.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -0.032085 0.032085 0.032085 8.000000 0.000000 0.000000 0.064170 6.000000 0.064170 -0.064170 0.000000 12.000000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The number of bands has been changed from the values supplied in | | the INCAR file. This is a result of running the parallel version. | | The orbitals not found in the WAVECAR file will be initialized with | | random numbers, which is usually adequate. For correlated | | calculations, however, you should redo the groundstate calculation. | | I found NBANDS = 75. Now, NBANDS = 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 = 157464 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 28280 dimension x,y,z NGX = 54 NGY = 54 NGZ = 54 dimension x,y,z NGXF= 108 NGYF= 108 NGZF= 108 support grid NGXF= 108 NGYF= 108 NGZF= 108 ions per type = 2 1 1 6 NGX,Y,Z is equivalent to a cutoff of 12.22, 12.22, 12.22 a.u. NGXF,Y,Z is equivalent to a cutoff of 24.44, 24.44, 24.44 a.u. SYSTEM = unknown system POSCAR = * (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 13.39 13.39 13.39*2*pi/ulx,y,z ENINI = 500.0 initial cutoff ENAUG = 449.7 eV augmentation charge cutoff NELM = 900; NELMIN= 2; NELMDL= 2 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.123E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 132.90114.82107.87 35.45 Ionic Valenz ZVAL = 9.00 13.00 11.00 7.00 Atomic Wigner-Seitz radii RWIGS = 2.35 1.44 1.34 0.99 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 84.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 53 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.20E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.20 timestep for ELM volume/ion in A,a.u. = 28.03 189.17 Fermi-wavevector in a.u.,A,eV,Ry = 1.095502 2.070198 16.328681 1.200124 Thomas-Fermi vector in A = 2.231827 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only WRT_POTENTIAL= false ! write potential to hdf5 file LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON = 1.0000000 bulk dielectric constant LVACPOTAV = F vacuum potentials using an averaging scheme for the charge density VACPOTFLAT = 0.1000000 required flatness to determine vacuum potential Exchange correlation treatment: GGA = PE functional components XC_C = 1 coefficients multiplying the functional components LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Parameters of functionals: PE: No parameter Van der Waals corrections IVDW = 0 specifies the selected vdW correction Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009)) perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 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 : 500.00 volume of cell : 280.33 direct lattice vectors reciprocal lattice vectors 0.000000000 5.194512880 5.194512880 -0.096255416 0.096255416 0.096255416 5.194512880 0.000000000 5.194512880 0.096255416 -0.096255416 0.096255416 5.194512880 5.194512880 0.000000000 0.096255416 0.096255416 -0.096255416 length of vectors 7.346150565 7.346150565 7.346150565 0.166719272 0.166719272 0.166719272 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.037 -0.03208514 0.03208514 0.03208514 0.296 0.00000000 0.00000000 0.06417028 0.222 0.06417028 -0.06417028 0.00000000 0.444 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.037 0.33333333 0.00000000 0.00000000 0.296 0.33333333 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.444 position of ions in fractional coordinates (direct lattice) 0.25000000 0.25000000 0.25000000 0.75000000 0.75000000 0.75000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.75609826 0.24390174 0.24390174 0.24390174 0.75609826 0.75609826 0.24390174 0.24390174 0.75609826 0.75609826 0.75609826 0.24390174 0.24390174 0.75609826 0.24390174 0.75609826 0.24390174 0.75609826 position of ions in cartesian coordinates (Angst): 2.59725644 2.59725644 2.59725644 7.79176932 7.79176932 7.79176932 0.00000000 0.00000000 0.00000000 5.19451288 5.19451288 5.19451288 2.53390146 5.19451288 5.19451288 7.85512430 5.19451288 5.19451288 5.19451288 5.19451288 2.53390146 5.19451288 5.19451288 7.85512430 5.19451288 2.53390146 5.19451288 5.19451288 7.85512430 5.19451288 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7119 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7150 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 7111 k-point 4 : -0.3333 0.3333 0.0000 plane waves: 7110 maximum and minimum number of plane-waves per node : 7150 7110 maximum number of plane-waves: 7150 maximum index in each direction: IXMAX= 13 IYMAX= 13 IZMAX= 13 IXMIN= -13 IYMIN= -13 IZMIN= -13 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults NGX is ok and might be reduce to 54 NGY is ok and might be reduce to 54 NGZ is ok and might be reduce to 54 serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 69966. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 17661. kBytes fftplans : 1429. kBytes grid : 14964. kBytes one-center: 311. kBytes wavefun : 5601. kBytes INWAV: cpu time 0.0001: real time 0.0038 Broyden mixing: mesh for mixing (old mesh) NGX = 27 NGY = 27 NGZ = 27 (NGX =108 NGY =108 NGZ =108) gives a total of 19683 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 84.0000000 magnetization 0.0010000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 913 (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 0.0017: real time 0.0017 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.0471: real time 0.0474 SETDIJ: cpu time 0.0069: real time 0.0069 TRIAL : cpu time 1.6172: real time 1.6290 CORREC: cpu time 0.0004: real time 0.0004 LOOP: cpu time 1.6796: real time 1.6920 eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.6114091E+03 (-0.4407914E+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 = -1635.33008905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 173.36267573 PAW double counting = 5185.44715616 -5116.74304838 entropy T*S EENTRO = -0.00364749 eigenvalues EBANDS = 217.65576584 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 611.40905462 eV energy without entropy = 611.41270211 energy(sigma->0) = 611.41027045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- TRIAL : cpu time 2.4080: real time 2.4255 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0616: real time 0.0621 LOOP: cpu time 2.4706: real time 2.4888 eigenvalue-minimisations : 4096 total energy-change (2. order) :-0.5826233E+03 (-0.5414519E+03) number of electron 84.0000009 magnetization -0.0521126 augmentation part 4.2118708 magnetization -0.0431500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1635.33008905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 173.36267573 PAW double counting = 5185.44715616 -5116.74304838 entropy T*S EENTRO = -0.00274089 eigenvalues EBANDS = -364.96841004 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 28.78578534 eV energy without entropy = 28.78852623 energy(sigma->0) = 28.78669897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- POTLOK: cpu time 0.0295: real time 0.0296 SETDIJ: cpu time 0.0053: real time 0.0053 TRIAL : cpu time 0.4142: real time 0.4183 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0599: real time 0.0601 LOOP: cpu time 0.5093: real time 0.5138 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3151717E+01 (-0.3047225E+02) number of electron 84.0000008 magnetization -0.0500442 augmentation part 3.7530080 magnetization -0.0374848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1612.93574385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 173.46607370 PAW double counting = 11105.96668972 -11042.21595997 entropy T*S EENTRO = -0.00284029 eigenvalues EBANDS = -379.36105781 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 31.93750270 eV energy without entropy = 31.94034299 energy(sigma->0) = 31.93844946 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- POTLOK: cpu time 0.0286: real time 0.0287 SETDIJ: cpu time 0.0052: real time 0.0052 TRIAL : cpu time 0.4044: real time 0.4085 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0596: real time 0.0602 LOOP: cpu time 0.4982: real time 0.5031 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2640179E+02 (-0.2798661E+02) number of electron 84.0000008 magnetization -0.0438348 augmentation part 3.1523916 magnetization -0.0247516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1611.74536561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 173.72486887 PAW double counting = 9882.70876578 -9815.75463555 entropy T*S EENTRO = -0.00227809 eigenvalues EBANDS = -410.41532313 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 5.53571189 eV energy without entropy = 5.53798998 energy(sigma->0) = 5.53647125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- POTLOK: cpu time 0.0285: real time 0.0287 SETDIJ: cpu time 0.0052: real time 0.0052 TRIAL : cpu time 0.4160: real time 0.4199 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0615: real time 0.0619 LOOP: cpu time 0.5117: real time 0.5162 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2159810E+02 (-0.1340320E+02) number of electron 84.0000007 magnetization -0.0314154 augmentation part 2.7203431 magnetization -0.0096139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1603.23185839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 173.76992450 PAW double counting = 8795.76437009 -8726.01216253 entropy T*S EENTRO = 0.00055720 eigenvalues EBANDS = -443.37062793 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -16.06239054 eV energy without entropy = -16.06294774 energy(sigma->0) = -16.06257627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.0293: real time 0.0294 SETDIJ: cpu time 0.0053: real time 0.0053 TRIAL : cpu time 0.4040: real time 0.4079 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0602: real time 0.0609 LOOP: cpu time 0.4993: real time 0.5041 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.9352613E+01 (-0.4891744E+01) number of electron 84.0000007 magnetization -0.0182643 augmentation part 2.6023560 magnetization -0.0011144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1598.82921309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 173.90967086 PAW double counting = 8072.63338395 -8001.75796058 entropy T*S EENTRO = 0.00423809 eigenvalues EBANDS = -458.39168349 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -25.41500335 eV energy without entropy = -25.41924143 energy(sigma->0) = -25.41641604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.0283: real time 0.0285 SETDIJ: cpu time 0.0052: real time 0.0052 TRIAL : cpu time 0.4151: real time 0.4194 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0613: real time 0.0616 LOOP: cpu time 0.5104: real time 0.5152 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3316535E+01 (-0.2022413E+01) number of electron 84.0000007 magnetization -0.0139027 augmentation part 2.6798548 magnetization -0.0003776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1608.08248019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 174.46817155 PAW double counting = 7587.16020542 -7516.43461527 entropy T*S EENTRO = 0.00498224 eigenvalues EBANDS = -452.86729986 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -28.73153846 eV energy without entropy = -28.73652070 energy(sigma->0) = -28.73319921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.0291: real time 0.0292 SETDIJ: cpu time 0.0052: real time 0.0052 TRIAL : cpu time 0.4050: real time 0.4093 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0596: real time 0.0599 LOOP: cpu time 0.4994: real time 0.5041 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1296219E+01 (-0.7879974E+00) number of electron 84.0000007 magnetization -0.0136859 augmentation part 2.7873355 magnetization -0.0018622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1623.55927534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.15397975 PAW double counting = 7281.62283787 -7211.62904251 entropy T*S EENTRO = 0.00414699 eigenvalues EBANDS = -438.64148144 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -30.02775762 eV energy without entropy = -30.03190461 energy(sigma->0) = -30.02913995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.0279: real time 0.0284 SETDIJ: cpu time 0.0053: real time 0.0053 TRIAL : cpu time 0.4053: real time 0.4093 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0593: real time 0.0596 LOOP: cpu time 0.4982: real time 0.5031 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4915770E+00 (-0.4664782E+00) number of electron 84.0000007 magnetization -0.0126901 augmentation part 2.8487349 magnetization -0.0031755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1635.11104524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.60201245 PAW double counting = 7115.61231757 -7046.24461301 entropy T*S EENTRO = 0.00378750 eigenvalues EBANDS = -427.40239515 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -30.51933461 eV energy without entropy = -30.52312211 energy(sigma->0) = -30.52059711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.0282: real time 0.0284 SETDIJ: cpu time 0.0052: real time 0.0052 TRIAL : cpu time 0.4046: real time 0.4089 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0594: real time 0.0597 LOOP: cpu time 0.4979: real time 0.5026 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3638227E+00 (-0.4137086E+00) number of electron 84.0000007 magnetization -0.0113224 augmentation part 2.8609238 magnetization -0.0039139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1639.67820192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.73830324 PAW double counting = 7038.67009355 -6969.47598948 entropy T*S EENTRO = 0.00367746 eigenvalues EBANDS = -423.16139202 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -30.88315732 eV energy without entropy = -30.88683479 energy(sigma->0) = -30.88438314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.0286: real time 0.0287 SETDIJ: cpu time 0.0052: real time 0.0053 TRIAL : cpu time 0.4061: real time 0.4104 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0606: real time 0.0614 LOOP: cpu time 0.5011: real time 0.5063 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3396924E+00 (-0.2868340E+00) number of electron 84.0000007 magnetization -0.0099047 augmentation part 2.8492329 magnetization -0.0039353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1639.32747910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.68204665 PAW double counting = 7009.92796539 -6940.56992530 entropy T*S EENTRO = 0.00362406 eigenvalues EBANDS = -423.95937661 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.22284971 eV energy without entropy = -31.22647376 energy(sigma->0) = -31.22405772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.0284: real time 0.0285 SETDIJ: cpu time 0.0052: real time 0.0052 TRIAL : cpu time 0.4114: real time 0.4156 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0621: real time 0.0623 LOOP: cpu time 0.5075: real time 0.5121 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2265623E+00 (-0.1563408E+00) number of electron 84.0000007 magnetization -0.0085196 augmentation part 2.8373152 magnetization -0.0033662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1637.37771191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.58330044 PAW double counting = 7001.63331720 -6932.02936994 entropy T*S EENTRO = 0.00358803 eigenvalues EBANDS = -426.28281369 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.44941204 eV energy without entropy = -31.45300007 energy(sigma->0) = -31.45060805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.0299: real time 0.0300 SETDIJ: cpu time 0.0053: real time 0.0053 TRIAL : cpu time 0.4051: real time 0.4090 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0596: real time 0.0602 LOOP: cpu time 0.5004: real time 0.5051 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1221223E+00 (-0.8489564E-01) number of electron 84.0000007 magnetization -0.0072104 augmentation part 2.8355394 magnetization -0.0025504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1636.11877621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.53355843 PAW double counting = 6997.92045199 -6928.15071327 entropy T*S EENTRO = 0.00356276 eigenvalues EBANDS = -427.77988511 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.57153433 eV energy without entropy = -31.57509709 energy(sigma->0) = -31.57272191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.0283: real time 0.0284 SETDIJ: cpu time 0.0053: real time 0.0053 TRIAL : cpu time 0.4034: real time 0.4075 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0593: real time 0.0596 LOOP: cpu time 0.4968: real time 0.5012 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6761441E-01 (-0.4771282E-01) number of electron 84.0000007 magnetization -0.0060146 augmentation part 2.8413403 magnetization -0.0018196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1636.22320327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.55165409 PAW double counting = 6993.36264401 -6923.54258561 entropy T*S EENTRO = 0.00354572 eigenvalues EBANDS = -427.81146252 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.63914874 eV energy without entropy = -31.64269446 energy(sigma->0) = -31.64033065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.0281: real time 0.0283 SETDIJ: cpu time 0.0052: real time 0.0052 TRIAL : cpu time 0.4158: real time 0.4200 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0597: real time 0.0601 LOOP: cpu time 0.5094: real time 0.5140 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3743928E-01 (-0.2411491E-01) number of electron 84.0000007 magnetization -0.0049585 augmentation part 2.8481250 magnetization -0.0013109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1637.13644429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.60643593 PAW double counting = 6989.13963853 -6919.34037890 entropy T*S EENTRO = 0.00353471 eigenvalues EBANDS = -426.96962680 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.67658802 eV energy without entropy = -31.68012273 energy(sigma->0) = -31.67776625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.0288: real time 0.0293 SETDIJ: cpu time 0.0052: real time 0.0053 TRIAL : cpu time 0.4057: real time 0.4099 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0593: real time 0.0596 LOOP: cpu time 0.4996: real time 0.5046 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1861061E-01 (-0.1229837E-01) number of electron 84.0000007 magnetization -0.0040527 augmentation part 2.8518739 magnetization -0.0010164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1638.04215367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.65908507 PAW double counting = 6987.78279208 -6918.01560447 entropy T*S EENTRO = 0.00352785 eigenvalues EBANDS = -426.10309415 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.69519863 eV energy without entropy = -31.69872647 energy(sigma->0) = -31.69637457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.0285: real time 0.0287 SETDIJ: cpu time 0.0052: real time 0.0052 TRIAL : cpu time 0.4051: real time 0.4094 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0592: real time 0.0596 LOOP: cpu time 0.4985: real time 0.5033 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.9889552E-02 (-0.7514207E-02) number of electron 84.0000007 magnetization -0.0032933 augmentation part 2.8526118 magnetization -0.0008653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1638.49263415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.68896573 PAW double counting = 6990.06302243 -6920.30550824 entropy T*S EENTRO = 0.00352373 eigenvalues EBANDS = -425.68270359 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.70508818 eV energy without entropy = -31.70861191 energy(sigma->0) = -31.70626275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 0.0282: real time 0.0283 SETDIJ: cpu time 0.0052: real time 0.0052 TRIAL : cpu time 0.4021: real time 0.4061 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0591: real time 0.0597 LOOP: cpu time 0.4950: real time 0.4998 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6222933E-02 (-0.4608809E-02) number of electron 84.0000007 magnetization -0.0026668 augmentation part 2.8521421 magnetization -0.0007819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1638.50850673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.69686949 PAW double counting = 6994.75189484 -6924.98106158 entropy T*S EENTRO = 0.00352141 eigenvalues EBANDS = -425.69427266 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.71131111 eV energy without entropy = -31.71483252 energy(sigma->0) = -31.71248491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- POTLOK: cpu time 0.0284: real time 0.0285 SETDIJ: cpu time 0.0052: real time 0.0053 TRIAL : cpu time 0.4058: real time 0.4098 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0594: real time 0.0597 LOOP: cpu time 0.4993: real time 0.5038 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3760204E-02 (-0.2545369E-02) number of electron 84.0000007 magnetization -0.0021553 augmentation part 2.8519006 magnetization -0.0007120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1638.32018667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.69323167 PAW double counting = 6999.87998898 -6930.08844470 entropy T*S EENTRO = 0.00352024 eigenvalues EBANDS = -425.90342381 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.71507131 eV energy without entropy = -31.71859156 energy(sigma->0) = -31.71624473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- POTLOK: cpu time 0.0284: real time 0.0286 SETDIJ: cpu time 0.0052: real time 0.0052 TRIAL : cpu time 0.4048: real time 0.4089 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0592: real time 0.0598 LOOP: cpu time 0.4982: real time 0.5030 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2064719E-02 (-0.1405558E-02) number of electron 84.0000007 magnetization -0.0017403 augmentation part 2.8523851 magnetization -0.0006342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1638.12903833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.68748828 PAW double counting = 7003.95208601 -6934.14498636 entropy T*S EENTRO = 0.00351978 eigenvalues EBANDS = -426.10644767 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.71713603 eV energy without entropy = -31.72065581 energy(sigma->0) = -31.71830929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- POTLOK: cpu time 0.0283: real time 0.0284 SETDIJ: cpu time 0.0052: real time 0.0052 TRIAL : cpu time 0.4066: real time 0.4106 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0595: real time 0.0598 LOOP: cpu time 0.5001: real time 0.5046 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1161671E-02 (-0.8209227E-03) number of electron 84.0000007 magnetization -0.0014049 augmentation part 2.8533399 magnetization -0.0005474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1638.02773311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.68442448 PAW double counting = 7006.43993091 -6936.62654362 entropy T*S EENTRO = 0.00351969 eigenvalues EBANDS = -426.21213793 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.71829770 eV energy without entropy = -31.72181740 energy(sigma->0) = -31.71947094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- POTLOK: cpu time 0.0285: real time 0.0287 SETDIJ: cpu time 0.0052: real time 0.0053 TRIAL : cpu time 0.4051: real time 0.4088 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0617: real time 0.0620 LOOP: cpu time 0.5011: real time 0.5052 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6816347E-03 (-0.4607263E-03) number of electron 84.0000007 magnetization -0.0011346 augmentation part 2.8542416 magnetization -0.0004590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1638.01288499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.68453118 PAW double counting = 7007.60303456 -6937.79007225 entropy T*S EENTRO = 0.00351977 eigenvalues EBANDS = -426.22734933 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.71897934 eV energy without entropy = -31.72249911 energy(sigma->0) = -31.72015260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- POTLOK: cpu time 0.0308: real time 0.0313 SETDIJ: cpu time 0.0054: real time 0.0054 TRIAL : cpu time 0.4040: real time 0.4080 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0613: real time 0.0615 LOOP: cpu time 0.5019: real time 0.5067 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3782374E-03 (-0.2442382E-03) number of electron 84.0000007 magnetization -0.0009169 augmentation part 2.8547461 magnetization -0.0003758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1638.03647279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.68611673 PAW double counting = 7008.00116652 -6938.19053975 entropy T*S EENTRO = 0.00351990 eigenvalues EBANDS = -426.20338986 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.71935758 eV energy without entropy = -31.72287748 energy(sigma->0) = -31.72053088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- POTLOK: cpu time 0.0285: real time 0.0287 SETDIJ: cpu time 0.0052: real time 0.0053 TRIAL : cpu time 0.4025: real time 0.4064 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0593: real time 0.0596 LOOP: cpu time 0.4961: real time 0.5004 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2019409E-03 (-0.1357466E-03) number of electron 84.0000007 magnetization -0.0007418 augmentation part 2.8548418 magnetization -0.0003031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1638.05640607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.68748857 PAW double counting = 7008.11824207 -6938.30857548 entropy T*S EENTRO = 0.00352001 eigenvalues EBANDS = -426.18407032 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.71955952 eV energy without entropy = -31.72307953 energy(sigma->0) = -31.72073286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- POTLOK: cpu time 0.0292: real time 0.0293 SETDIJ: cpu time 0.0052: real time 0.0052 TRIAL : cpu time 0.4225: real time 0.4264 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0603: real time 0.0611 LOOP: cpu time 0.5177: real time 0.5226 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1142542E-03 (-0.7920418E-04) number of electron 84.0000007 magnetization -0.0006009 augmentation part 2.8547335 magnetization -0.0002446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1638.05809038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.68798474 PAW double counting = 7008.21557475 -6938.40489262 entropy T*S EENTRO = 0.00352010 eigenvalues EBANDS = -426.18401208 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.71967377 eV energy without entropy = -31.72319387 energy(sigma->0) = -31.72084714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- POTLOK: cpu time 0.0286: real time 0.0288 SETDIJ: cpu time 0.0052: real time 0.0052 TRIAL : cpu time 0.4033: real time 0.4072 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0594: real time 0.0597 LOOP: cpu time 0.4970: real time 0.5014 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6628536E-04 (-0.4427295E-04) number of electron 84.0000007 magnetization -0.0004874 augmentation part 2.8546191 magnetization -0.0001998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1638.04884993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.68785830 PAW double counting = 7008.35690277 -6938.54435234 entropy T*S EENTRO = 0.00352017 eigenvalues EBANDS = -426.19506076 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.71974006 eV energy without entropy = -31.72326022 energy(sigma->0) = -31.72091345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- POTLOK: cpu time 0.0282: real time 0.0283 SETDIJ: cpu time 0.0051: real time 0.0052 TRIAL : cpu time 0.3991: real time 0.4030 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0589: real time 0.0595 LOOP: cpu time 0.4918: real time 0.4964 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3659789E-04 (-0.2412118E-04) number of electron 84.0000007 magnetization -0.0003960 augmentation part 2.8545918 magnetization -0.0001661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1638.03982022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.68756840 PAW double counting = 7008.51654638 -6938.70249884 entropy T*S EENTRO = 0.00352022 eigenvalues EBANDS = -426.20533434 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.71977666 eV energy without entropy = -31.72329687 energy(sigma->0) = -31.72095006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- POTLOK: cpu time 0.0283: real time 0.0284 SETDIJ: cpu time 0.0051: real time 0.0052 TRIAL : cpu time 0.4012: real time 0.4052 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0594: real time 0.0597 LOOP: cpu time 0.4946: real time 0.4991 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2010714E-04 (-0.1378651E-04) number of electron 84.0000007 magnetization -0.0003222 augmentation part 2.8546495 magnetization -0.0001403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1638.03662928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.68739228 PAW double counting = 7008.66179297 -6938.84714991 entropy T*S EENTRO = 0.00352026 eigenvalues EBANDS = -426.20896484 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.71979676 eV energy without entropy = -31.72331702 energy(sigma->0) = -31.72097018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- POTLOK: cpu time 0.0282: real time 0.0284 SETDIJ: cpu time 0.0052: real time 0.0052 TRIAL : cpu time 0.4028: real time 0.4071 CORREC: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 0.0592: real time 0.0595 LOOP: cpu time 0.4960: real time 0.5007 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1169704E-04 (-0.8107183E-05) number of electron 84.0000007 magnetization -0.0002626 augmentation part 2.8547384 magnetization -0.0001191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1638.03875860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.68737475 PAW double counting = 7008.78331051 -6938.96880843 entropy T*S EENTRO = 0.00352030 eigenvalues EBANDS = -426.20668876 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = -31.71980846 eV energy without entropy = -31.72332876 energy(sigma->0) = -31.72098189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- POTLOK: cpu time 0.0282: real time 0.0286 SETDIJ: cpu time 0.0052: real time 0.0052 TRIAL : cpu time 0.4057: real time 0.4098 CORREC: cpu time 0.0003: real time 0.0003 EDDIAG: cpu time 0.1360: real time 0.1372 CHARGE: cpu time 0.0590: real time 0.0593 LOOP: cpu time 0.6347: real time 0.6406 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6907363E-05 (-0.4699463E-05) number of electron 84.0000007 magnetization -0.0002144 augmentation part 2.8548069 magnetization -0.0001006 Free energy of the ion-electron system (eV) 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