vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2022.12.29 14:44:43 running on 64 total cores 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 = Normal ENCUT = 500 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 1000 METAGGA = MBJ LASPH = .TRUE. LMIXTAU = .TRUE. ALGO = Damped TIME = 0.4 ISPIN = 2 INIWAV = 1 ISTART = 0 NBANDS = 75 ICHARG = 2 LWAVE = .FALSE. LCHARG = .TRUE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 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 !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Cs_sv 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE In_d 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE Ag 02Apr2005 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE Cl 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 PAW_PBE Cs_sv 08Apr2002 : energy of atom 1 EATOM= -555.6835 kinetic energy error for atom= 0.0019 (will be added to EATOM!!) PAW_PBE In_d 06Sep2000 : energy of atom 2 EATOM=-1576.8302 kinetic energy error for atom= 0.0036 (will be added to EATOM!!) PAW_PBE Ag 02Apr2005 : energy of atom 3 EATOM=-1037.2675 kinetic energy error for atom= 0.0052 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0030 (will be added to EATOM!!) POSCAR: (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1 positions in direct lattice No initial velocities read in METAGGA = MBJ LMAXTAU = 6 LMIXTAU = T CMBJ = 1.0000 CMBJA = -0.0120 CMBJB = 1.0230 CMBJE = 0.5000 exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.250 0.250 0.250- 5 3.71 8 3.71 10 3.71 6 3.71 8 3.71 9 3.71 6 3.71 7 3.71 10 3.71 5 3.71 7 3.71 9 3.71 3 4.54 3 4.54 3 4.54 3 4.54 2 0.750 0.750 0.750- 6 3.71 8 3.71 10 3.71 5 3.71 8 3.71 9 3.71 5 3.71 7 3.71 10 3.71 6 3.71 7 3.71 9 3.71 3 4.54 3 4.54 3 4.54 3 4.54 3 0.000 0.000 0.000- 5 2.55 6 2.55 7 2.55 8 2.55 9 2.55 10 2.55 2 4.54 2 4.54 2 4.54 1 4.54 1 4.54 1 4.54 2 4.54 1 4.54 4 0.500 0.500 0.500- 5 2.70 6 2.70 7 2.70 8 2.70 9 2.70 10 2.70 5 0.757 0.243 0.243- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71 6 0.243 0.757 0.757- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71 7 0.243 0.243 0.757- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71 8 0.757 0.757 0.243- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71 9 0.243 0.757 0.243- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71 10 0.757 0.243 0.757- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71 LATTYP: Found a face centered cubic cell. ALAT = 10.4941994200 Lattice vectors: A1 = ( 0.0000000000, 5.2470997100, 5.2470997100) A2 = ( 5.2470997100, 0.0000000000, 5.2470997100) A3 = ( 5.2470997100, 5.2470997100, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a face centered cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry O_h . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a face centered cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry O_h . Analysis of structural, dynamic, and magnetic symmetry: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a face centered cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations. The overall configuration has the point symmetry O_h . Subroutine INISYM returns: Found 48 space group operations (whereof 48 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 288.9269 direct lattice vectors reciprocal lattice vectors 0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737 5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737 5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737 length of vectors 7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398 position of ions in fractional coordinates (direct lattice) 0.250000000 0.250000000 0.250000000 0.750000000 0.750000000 0.750000000 0.000000000 0.000000000 0.000000000 0.500000000 0.500000000 0.500000000 0.757471780 0.242528220 0.242528220 0.242528220 0.757471780 0.757471780 0.242528220 0.242528220 0.757471780 0.757471780 0.757471780 0.242528220 0.242528220 0.757471780 0.242528220 0.757471780 0.242528220 0.757471780 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 3 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) -0.031763579 0.031763579 0.031763579 0.333333333 0.000000000 0.000000000 0.031763579 -0.031763579 0.031763579 0.000000000 0.333333333 0.000000000 0.031763579 0.031763579 -0.031763579 0.000000000 0.000000000 0.333333333 Length of vectors 0.055016133 0.055016133 0.055016133 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 8.000000 0.333333 0.333333 0.000000 6.000000 -0.333333 0.333333 0.000000 12.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -0.031764 0.031764 0.031764 8.000000 0.000000 0.000000 0.063527 6.000000 0.063527 -0.063527 0.000000 12.000000 ----------------------------------------------------------------------------- | | | 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 = 74088 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 13018 dimension x,y,z NGX = 42 NGY = 42 NGZ = 42 dimension x,y,z NGXF= 84 NGYF= 84 NGZF= 84 support grid NGXF= 84 NGYF= 84 NGZF= 84 ions per type = 2 1 1 6 NGX,Y,Z is equivalent to a cutoff of 9.41, 9.41, 9.41 a.u. NGXF,Y,Z is equivalent to a cutoff of 18.82, 18.82, 18.82 a.u. SYSTEM = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1 POSCAR = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1 Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 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 Electronic Relaxation 1 ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 13.53 13.53 13.53*2*pi/ulx,y,z ENINI = 500.0 initial cutoff ENAUG = 449.7 eV augmentation charge cutoff NELM = 1000; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.126E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 132.90114.82107.87 35.45 Ionic Valenz ZVAL = 9.00 13.00 11.00 7.00 Atomic Wigner-Seitz radii RWIGS = 2.35 1.44 1.34 0.99 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 84.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 53 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.20E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 28.89 194.98 Fermi-wavevector in a.u.,A,eV,Ry = 1.084523 2.049451 16.003027 1.176189 Thomas-Fermi vector in A = 2.220615 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = T write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009)) perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 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) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 288.93 direct lattice vectors reciprocal lattice vectors 0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737 5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737 5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737 length of vectors 7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.037 -0.03176358 0.03176358 0.03176358 0.296 0.00000000 0.00000000 0.06352716 0.222 0.06352716 -0.06352716 0.00000000 0.444 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.037 0.33333333 0.00000000 0.00000000 0.296 0.33333333 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.444 position of ions in fractional coordinates (direct lattice) 0.25000000 0.25000000 0.25000000 0.75000000 0.75000000 0.75000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.75747178 0.24252822 0.24252822 0.24252822 0.75747178 0.75747178 0.24252822 0.24252822 0.75747178 0.75747178 0.75747178 0.24252822 0.24252822 0.75747178 0.24252822 0.75747178 0.24252822 0.75747178 position of ions in cartesian coordinates (Angst): 2.62354985 2.62354985 2.62354985 7.87064956 7.87064956 7.87064956 0.00000000 0.00000000 0.00000000 5.24709971 5.24709971 5.24709971 2.54513951 5.24709971 5.24709971 7.94905991 5.24709971 5.24709971 5.24709971 5.24709971 2.54513951 5.24709971 5.24709971 7.94905991 5.24709971 2.54513951 5.24709971 5.24709971 7.94905991 5.24709971 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7391 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7357 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 7311 k-point 4 : -0.3333 0.3333 0.0000 plane waves: 7320 maximum and minimum number of plane-waves per node : 7391 7311 maximum number of plane-waves: 7391 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 WARNING: aliasing errors must be expected set NGX to 54 to avoid them WARNING: aliasing errors must be expected set NGY to 54 to avoid them WARNING: aliasing errors must be expected set NGZ to 54 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 67505. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 18292. kBytes fftplans : 766. kBytes grid : 12337. kBytes one-center: 311. kBytes wavefun : 5799. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 27 NGY = 27 NGZ = 27 (NGX = 84 NGY = 84 NGZ = 84) gives a total of 19683 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 84.0000000 magnetization 10.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 597 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.268 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 --------------------------------------- Iteration 1( 1) --------------------------------------- CMBJ = 1.0000 -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.3282749E+04 (-0.4501165E+04) number of electron 84.0000000 magnetization 10.0000000 augmentation part 84.0000000 magnetization 10.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1662.32392299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -89.24281556 PAW double counting = 5195.67160377 -3485.51647609 entropy T*S EENTRO = -0.00447613 eigenvalues EBANDS = 1492.31338947 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 3282.74911327 eV energy without entropy = 3282.75358940 energy(sigma->0) = 3282.75135133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.3880808E+03 (-0.3683797E+03) number of electron 84.0000000 magnetization 10.0000000 augmentation part 84.0000000 magnetization 10.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1662.32392299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -89.24281556 PAW double counting = 5195.67160377 -3485.51647609 entropy T*S EENTRO = -0.01077458 eigenvalues EBANDS = 1104.23892750 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 2894.66835285 eV energy without entropy = 2894.67912743 energy(sigma->0) = 2894.67374014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.5142028E+02 (-0.4962009E+02) number of electron 84.0000000 magnetization 10.0000000 augmentation part 84.0000000 magnetization 10.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1662.32392299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -89.24281556 PAW double counting = 5195.67160377 -3485.51647609 entropy T*S EENTRO = -0.00199747 eigenvalues EBANDS = 1052.80986721 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 2843.24806967 eV energy without entropy = 2843.25006714 energy(sigma->0) = 2843.24906840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4096 total energy-change (2. order) :-0.8602380E+01 (-0.8470741E+01) number of electron 84.0000000 magnetization 10.0000000 augmentation part 84.0000000 magnetization 10.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1662.32392299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -89.24281556 PAW double counting = 5195.67160377 -3485.51647609 entropy T*S EENTRO = -0.01433347 eigenvalues EBANDS = 1044.21982334 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 2834.64568981 eV energy without entropy = 2834.66002327 energy(sigma->0) = 2834.65285654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.3427805E+00 (-0.3392379E+00) number of electron 83.9999994 magnetization -0.8602877 augmentation part 9.8515816 magnetization 0.3340006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1662.32392299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -89.24281556 PAW double counting = 5195.67160377 -3485.51647609 entropy T*S EENTRO = -0.01431293 eigenvalues EBANDS = 1043.87702231 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 2834.30290931 eV energy without entropy = 2834.31722224 energy(sigma->0) = 2834.31006577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- CMBJ = 2.0000 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.7716762E+03 (-0.5194176E+03) number of electron 83.9999996 magnetization -0.9733465 augmentation part 7.3582960 magnetization 0.3589251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1657.56435927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -269.11405650 PAW double counting = 132634.82220959 -130832.55027549 entropy T*S EENTRO = -0.00737402 eigenvalues EBANDS = 355.19572585 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 2062.62674204 eV energy without entropy = 2062.63411606 energy(sigma->0) = 2062.63042905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- CMBJ = 1.0579 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4012910E+03 (-0.2200149E+03) number of electron 83.9999998 magnetization -0.0000000 augmentation part 4.5558299 magnetization 0.2585844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1601.06882643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 42.93408347 PAW double counting = 79299.22909029 -77528.37429977 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -383.22872023 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1661.33576411 eV energy without entropy = 1661.33576411 energy(sigma->0) = 1661.33576411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- CMBJ = 1.1625 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1184390E+03 (-0.4469056E+02) number of electron 83.9999999 magnetization -0.0000000 augmentation part 3.6586774 magnetization 0.1661648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1620.32215805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 76.86224231 PAW double counting = 22812.37235996 -21067.70872690 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -490.15875447 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1542.89677365 eV energy without entropy = 1542.89677365 energy(sigma->0) = 1542.89677365 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- CMBJ = 1.2299 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2325244E+02 (-0.1619092E+02) number of electron 83.9999999 magnetization -0.0000000 augmentation part 3.4907968 magnetization 0.0983103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1701.61039159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.83803075 PAW double counting = 9871.76847755 -8155.01314595 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -431.19044630 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1519.64433526 eV energy without entropy = 1519.64433526 energy(sigma->0) = 1519.64433526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- CMBJ = 1.2672 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.9137655E+01 (-0.6678348E+01) number of electron 83.9999999 magnetization -0.0000000 augmentation part 3.4976504 magnetization 0.0617550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1710.32244150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.28765291 PAW double counting = 8171.77255516 -6462.27856011 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -428.80433707 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1510.50668019 eV energy without entropy = 1510.50668019 energy(sigma->0) = 1510.50668019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- CMBJ = 1.2933 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3132141E+01 (-0.2267637E+01) number of electron 83.9999999 magnetization -0.0000000 augmentation part 3.5210305 magnetization 0.0432329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1691.54782222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 101.48630812 PAW double counting = 8625.66384934 -6913.46764482 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -446.61196241 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1507.37453880 eV energy without entropy = 1507.37453880 energy(sigma->0) = 1507.37453880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- CMBJ = 1.3117 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3448967E+00 (-0.1362018E+01) number of electron 83.9999999 magnetization -0.0000000 augmentation part 3.5258774 magnetization 0.0314651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1686.40736819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.58507662 PAW double counting = 9442.60001217 -7728.74147887 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -448.85841046 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1507.02964206 eV energy without entropy = 1507.02964206 energy(sigma->0) = 1507.02964206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- CMBJ = 1.3251 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3128744E+00 (-0.6258888E+00) number of electron 83.9999999 magnetization -0.0000000 augmentation part 3.5014977 magnetization 0.0234770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1695.23947215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.25347568 PAW double counting = 10055.62535726 -8342.81721860 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -437.33143654 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1507.34251644 eV energy without entropy = 1507.34251644 energy(sigma->0) = 1507.34251644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- CMBJ = 1.3338 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.5247823E+00 (-0.2349723E+00) number of electron 83.9999999 magnetization -0.0000000 augmentation part 3.4776511 magnetization 0.0178878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1705.36838702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.40659003 PAW double counting = 10417.87364655 -8706.88177866 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -425.01458298 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1507.86729871 eV energy without entropy = 1507.86729871 energy(sigma->0) = 1507.86729871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- CMBJ = 1.3384 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3845644E+00 (-0.9245094E-01) number of electron 83.9999999 magnetization -0.0000000 augmentation part 3.4746441 magnetization 0.0138771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1711.70241339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.66277529 PAW double counting = 10635.75617828 -8925.93299853 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -417.38348937 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1508.25186308 eV energy without entropy = 1508.25186308 energy(sigma->0) = 1508.25186308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- CMBJ = 1.3406 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2222507E+00 (-0.3901075E-01) number of electron 83.9999999 magnetization -0.0000000 augmentation part 3.4840906 magnetization 0.0108472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1714.94020917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.66921951 PAW double counting = 10778.31729867 -9068.90500734 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -413.51899865 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1508.47411381 eV energy without entropy = 1508.47411381 energy(sigma->0) = 1508.47411381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- CMBJ = 1.3416 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1219923E+00 (-0.1626185E-01) number of electron 83.9999999 magnetization -0.0000000 augmentation part 3.4909462 magnetization 0.0083104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1716.44791139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.51897251 PAW double counting = 10868.40883148 -9159.03651185 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -411.69908539 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1508.59610616 eV energy without entropy = 1508.59610616 energy(sigma->0) = 1508.59610616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- CMBJ = 1.3425 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.6506930E-01 (-0.6607532E-02) number of electron 83.9999999 magnetization -0.0000000 augmentation part 3.4908853 magnetization 0.0062121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1716.98977762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.34064370 PAW double counting = 10918.12168206 -9208.72937345 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -410.93381002 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1508.66117546 eV energy without entropy = 1508.66117546 energy(sigma->0) = 1508.66117546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- CMBJ = 1.3435 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.4103870E-01 (-0.3430517E-02) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4883298 magnetization 0.0046152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1717.12973398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.19502817 PAW double counting = 10942.68296644 -9233.32171509 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -410.57614218 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1508.70221416 eV energy without entropy = 1508.70221416 energy(sigma->0) = 1508.70221416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- CMBJ = 1.3445 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.4366578E-01 (-0.1981989E-02) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4873972 magnetization 0.0034904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1717.32378866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.09552693 PAW double counting = 10957.21762961 -9247.92841421 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -410.16688452 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1508.74587994 eV energy without entropy = 1508.74587994 energy(sigma->0) = 1508.74587994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- CMBJ = 1.3453 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.5434364E-01 (-0.1099962E-02) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4884397 magnetization 0.0027084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1717.70416003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.03341863 PAW double counting = 10971.45164350 -9262.23557266 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -409.59691667 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1508.80022357 eV energy without entropy = 1508.80022357 energy(sigma->0) = 1508.80022357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- CMBJ = 1.3460 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.5609123E-01 (-0.5891982E-03) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4899892 magnetization 0.0021410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1718.13293835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.99299845 PAW double counting = 10988.50454826 -9279.33810644 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -409.02199791 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1508.85631481 eV energy without entropy = 1508.85631481 energy(sigma->0) = 1508.85631481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- CMBJ = 1.3464 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.4667106E-01 (-0.3193650E-03) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4911107 magnetization 0.0017093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1718.44964856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.96177623 PAW double counting = 11007.14921354 -9298.00612213 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -408.60404402 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1508.90298586 eV energy without entropy = 1508.90298586 energy(sigma->0) = 1508.90298586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- CMBJ = 1.3467 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3344438E-01 (-0.1742072E-03) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4917473 magnetization 0.0013622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1718.62041011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.93452888 PAW double counting = 11024.64619433 -9315.50948272 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -408.36621094 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1508.93643024 eV energy without entropy = 1508.93643024 energy(sigma->0) = 1508.93643024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- CMBJ = 1.3469 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2264131E-01 (-0.9425849E-04) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4921973 magnetization 0.0010846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1718.70349790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.91095229 PAW double counting = 11038.76791506 -9329.63154055 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -408.23656814 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1508.95907155 eV energy without entropy = 1508.95907155 energy(sigma->0) = 1508.95907155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- CMBJ = 1.3470 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1601860E-01 (-0.5343724E-04) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4926028 magnetization 0.0008690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1718.76463402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.89176068 PAW double counting = 11048.78515735 -9339.64949985 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -408.13950482 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1508.97509015 eV energy without entropy = 1508.97509015 energy(sigma->0) = 1508.97509015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- CMBJ = 1.3471 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1208341E-01 (-0.3183299E-04) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4929276 magnetization 0.0006989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1718.82791773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.87658570 PAW double counting = 11055.26229780 -9346.12918201 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -408.04642100 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1508.98717356 eV energy without entropy = 1508.98717356 energy(sigma->0) = 1508.98717356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- CMBJ = 1.3472 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.9216512E-02 (-0.1927311E-04) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4931485 magnetization 0.0005614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1718.88640059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.86442564 PAW double counting = 11059.37232388 -9350.24250557 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -407.96326409 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1508.99639007 eV energy without entropy = 1508.99639007 energy(sigma->0) = 1508.99639007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- CMBJ = 1.3473 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.6949789E-02 (-0.1178735E-04) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4933005 magnetization 0.0004516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1718.93203438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.85474941 PAW double counting = 11062.17636372 -9353.04942868 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -407.89812101 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1509.00333986 eV energy without entropy = 1509.00333986 energy(sigma->0) = 1509.00333986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- CMBJ = 1.3474 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.5282885E-02 (-0.7299846E-05) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4934188 magnetization 0.0003660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1718.96533812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.84740466 PAW double counting = 11064.31352440 -9355.18865746 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -407.85012153 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1509.00862274 eV energy without entropy = 1509.00862274 energy(sigma->0) = 1509.00862274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- CMBJ = 1.3474 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.4089460E-02 (-0.4548637E-05) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4935122 magnetization 0.0002976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1718.99011416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.84210387 PAW double counting = 11066.05508396 -9356.93160331 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -407.81456895 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1509.01271220 eV energy without entropy = 1509.01271220 energy(sigma->0) = 1509.01271220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- CMBJ = 1.3475 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3165055E-02 (-0.2834265E-05) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4935808 magnetization 0.0002407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1719.00893565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.83830814 PAW double counting = 11067.47285106 -9358.35034301 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -407.78781408 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1509.01587726 eV energy without entropy = 1509.01587726 energy(sigma->0) = 1509.01587726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- CMBJ = 1.3475 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2412589E-02 (-0.1771864E-05) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4936312 magnetization 0.0001945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1719.02323766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.83548716 PAW double counting = 11068.58066845 -9359.45892711 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -407.76751179 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1509.01828985 eV energy without entropy = 1509.01828985 energy(sigma->0) = 1509.01828985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- CMBJ = 1.3475 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1824887E-02 (-0.1115940E-05) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4936701 magnetization 0.0001580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1719.03426129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.83330374 PAW double counting = 11069.40757198 -9360.28649021 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -407.75182029 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1509.02011473 eV energy without entropy = 1509.02011473 energy(sigma->0) = 1509.02011473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- CMBJ = 1.3475 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1383099E-02 (-0.7088489E-06) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4937001 magnetization 0.0001285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1719.04285805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.83158508 PAW double counting = 11070.01115344 -9360.89063210 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -407.73956134 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1509.02149783 eV energy without entropy = 1509.02149783 energy(sigma->0) = 1509.02149783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- CMBJ = 1.3475 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1050911E-02 (-0.4538383E-06) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4937229 magnetization 0.0001041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1719.04945809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.83023564 PAW double counting = 11070.45685745 -9361.33677764 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -407.73011942 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1509.02254874 eV energy without entropy = 1509.02254874 energy(sigma->0) = 1509.02254874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- CMBJ = 1.3475 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.8029188E-03 (-0.2924049E-06) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4937409 magnetization 0.0000843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1719.05446942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.82919206 PAW double counting = 11070.79545671 -9361.67570463 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -407.72293386 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1509.02335166 eV energy without entropy = 1509.02335166 energy(sigma->0) = 1509.02335166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- CMBJ = 1.3476 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.6180520E-03 (-0.1892427E-06) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4937547 magnetization 0.0000683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1719.05832416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.82839863 PAW double counting = 11071.05707026 -9361.93756189 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -407.71742392 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1509.02396971 eV energy without entropy = 1509.02396971 energy(sigma->0) = 1509.02396971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- CMBJ = 1.3476 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.4742030E-03 (-0.1229725E-06) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4937651 magnetization 0.0000552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1719.06128248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.82779488 PAW double counting = 11071.25901621 -9362.13969287 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -407.71320261 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1509.02444392 eV energy without entropy = 1509.02444392 energy(sigma->0) = 1509.02444392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- CMBJ = 1.3476 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3621135E-03 (-0.8024277E-07) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4937733 magnetization 0.0000447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1719.06353516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.82733129 PAW double counting = 11071.41391088 -9362.29472824 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -407.70998353 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1509.02480603 eV energy without entropy = 1509.02480603 energy(sigma->0) = 1509.02480603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- CMBJ = 1.3476 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2778385E-03 (-0.5257023E-07) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4937795 magnetization 0.0000361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1719.06526785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.82697499 PAW double counting = 11071.53260470 -9362.41352819 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -407.70751058 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1509.02508387 eV energy without entropy = 1509.02508387 energy(sigma->0) = 1509.02508387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- CMBJ = 1.3476 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2132259E-03 (-0.3458254E-07) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4937844 magnetization 0.0000292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1719.06659354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.82670027 PAW double counting = 11071.62403187 -9362.50503522 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -407.70561708 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1509.02529710 eV energy without entropy = 1509.02529710 energy(sigma->0) = 1509.02529710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- CMBJ = 1.3476 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1637552E-03 (-0.2287900E-07) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4937881 magnetization 0.0000236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1719.06760853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.82648671 PAW double counting = 11071.69472095 -9362.57578431 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -407.70416477 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1509.02546085 eV energy without entropy = 1509.02546085 energy(sigma->0) = 1509.02546085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- CMBJ = 1.3476 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1260998E-03 (-0.1529716E-07) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4937911 magnetization 0.0000191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1719.06838815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.82632287 PAW double counting = 11071.74950073 -9362.63061043 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -407.70304888 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1509.02558695 eV energy without entropy = 1509.02558695 energy(sigma->0) = 1509.02558695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- CMBJ = 1.3476 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.9700209E-04 (-0.1044182E-07) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4937933 magnetization 0.0000154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1719.06898397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.82619444 PAW double counting = 11071.79202293 -9362.67316582 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -407.70219442 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1509.02568395 eV energy without entropy = 1509.02568395 energy(sigma->0) = 1509.02568395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- CMBJ = 1.3476 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.7508983E-04 (-0.7265715E-08) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4937952 magnetization 0.0000125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1719.06944193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.82609751 PAW double counting = 11071.82515771 -9362.70632734 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -407.70153770 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1509.02575904 eV energy without entropy = 1509.02575904 energy(sigma->0) = 1509.02575904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- CMBJ = 1.3476 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.5794418E-04 (-0.5046556E-08) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4937965 magnetization 0.0000100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1719.06979248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.82601922 PAW double counting = 11071.85093195 -9362.73211929 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -407.70103321 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1509.02581699 eV energy without entropy = 1509.02581699 energy(sigma->0) = 1509.02581699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- CMBJ = 1.3476 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.4483215E-04 (-0.3397249E-08) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4937977 magnetization 0.0000082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1719.07006129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.82596088 PAW double counting = 11071.87108756 -9362.75229014 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -407.70064598 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1509.02586182 eV energy without entropy = 1509.02586182 energy(sigma->0) = 1509.02586182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- CMBJ = 1.3476 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.3519669E-04 (-0.2219920E-08) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4937984 magnetization 0.0000065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1719.07027339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.82591405 PAW double counting = 11071.88687278 -9362.76808502 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -407.70034220 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1509.02589702 eV energy without entropy = 1509.02589702 energy(sigma->0) = 1509.02589702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- CMBJ = 1.3476 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2639986E-04 (-0.1438755E-08) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4937993 magnetization 0.0000054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1719.07042254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.82587751 PAW double counting = 11071.89926529 -9362.78048541 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -407.70012222 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1509.02592342 eV energy without entropy = 1509.02592342 energy(sigma->0) = 1509.02592342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- CMBJ = 1.3476 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2226459E-04 (-0.9407546E-09) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4937995 magnetization 0.0000041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1719.07056484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.82585032 PAW double counting = 11071.90901886 -9362.79024471 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -407.69992476 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1509.02594568 eV energy without entropy = 1509.02594568 energy(sigma->0) = 1509.02594568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- CMBJ = 1.3476 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1491312E-04 (-0.6216599E-09) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4938003 magnetization 0.0000036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1719.07063306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.82582653 PAW double counting = 11071.91675013 -9362.79797931 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -407.69981450 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1509.02596059 eV energy without entropy = 1509.02596059 energy(sigma->0) = 1509.02596059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- CMBJ = 1.3476 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1462380E-04 (-0.4103689E-09) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4938004 magnetization 0.0000027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1719.07073683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.82581107 PAW double counting = 11071.92281289 -9362.80404584 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -407.69967687 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1509.02597522 eV energy without entropy = 1509.02597522 energy(sigma->0) = 1509.02597522 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- CMBJ = 1.3476 -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) : 0.8617622E-05 (-0.2749466E-09) number of electron 83.9999999 magnetization 0.0000000 augmentation part 3.4938008 magnetization 0.0000023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 211.77746808 Ewald energy TEWEN = -4563.71516339 -Hartree energ DENC = -1719.07076797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.82579567 PAW double counting = 11071.92769041 -9362.80892443 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -407.69962065 atomic energy EATOM = 6183.78950611 --------------------------------------------------- free energy TOTEN = 1509.02598383 eV energy without entropy = 1509.02598383 energy(sigma->0) = 1509.02598383 -------------------------------------------------------------------------------------------------------- average scaling for gradient 1.2017 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 -30.3459 2 -30.3459 3-101.8210 4 -67.6037 5 -73.4528 6 -73.4528 7 -73.4528 8 -73.4528 9 -73.4528 10 -73.4528 E-fermi : 2.2453 XC(G=0): -6.3528 alpha+bet : -8.7441 Fermi energy: 2.2453048168 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -17.9432 1.00000 2 -17.9292 1.00000 3 -13.0027 1.00000 4 -13.0027 1.00000 5 -12.7343 1.00000 6 -12.3014 1.00000 7 -12.3014 1.00000 8 -12.3014 1.00000 9 -12.0390 1.00000 10 -12.0390 1.00000 11 -12.0390 1.00000 12 -11.3167 1.00000 13 -11.3167 1.00000 14 -4.9280 1.00000 15 -4.9280 1.00000 16 -4.9280 1.00000 17 -4.8434 1.00000 18 -4.8434 1.00000 19 -4.8434 1.00000 20 -3.6032 1.00000 21 -1.6003 1.00000 22 -1.6003 1.00000 23 -1.6003 1.00000 24 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78 16.8888 0.00000 79 17.1550 0.00000 80 17.1550 0.00000 81 17.3381 0.00000 82 17.3381 0.00000 83 17.3381 0.00000 84 17.4415 0.00000 85 17.4416 0.00000 86 17.4416 0.00000 87 17.9286 0.00000 88 17.9312 0.00000 89 17.9312 0.00000 90 17.9312 0.00000 91 17.9520 0.00000 92 17.9831 0.00000 93 18.4134 0.00000 94 18.4134 0.00000 95 18.4134 0.00000 96 18.5221 0.00000 97 18.5221 0.00000 98 18.5221 0.00000 99 19.3907 0.00000 100 19.3907 0.00000 101 19.3907 0.00000 102 20.4034 0.00000 103 20.4034 0.00000 104 20.4034 0.00000 105 21.1147 0.00000 106 21.2078 0.00000 107 21.2078 0.00000 108 21.2078 0.00000 109 21.6877 0.00000 110 21.6877 0.00000 111 21.6877 0.00000 112 22.6471 0.00000 113 22.7529 0.00000 114 22.9923 0.00000 115 22.9979 0.00000 116 22.9980 0.00000 117 23.0158 0.00000 118 23.2912 0.00000 119 23.3194 0.00000 120 25.0379 0.00000 121 25.3783 0.00000 122 25.3897 0.00000 123 25.4617 0.00000 124 26.0208 0.00000 125 26.2301 0.00000 126 27.1170 0.00000 127 28.6322 0.00000 128 29.1345 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -17.9389 1.00000 2 -17.9319 1.00000 3 -13.0116 1.00000 4 -13.0116 1.00000 5 -12.6749 1.00000 6 -12.3878 1.00000 7 -12.2804 1.00000 8 -12.2804 1.00000 9 -12.0389 1.00000 10 -12.0389 1.00000 11 -12.0388 1.00000 12 -11.3337 1.00000 13 -11.3337 1.00000 14 -4.8835 1.00000 15 -4.8835 1.00000 16 -4.8396 1.00000 17 -4.8396 1.00000 18 -4.8255 1.00000 19 -4.7847 1.00000 20 -3.3190 1.00000 21 -1.9568 1.00000 22 -1.7568 1.00000 23 -1.7568 1.00000 24 -0.6887 1.00000 25 -0.5841 1.00000 26 -0.5841 1.00000 27 -0.5538 1.00000 28 -0.5538 1.00000 29 -0.2506 1.00000 30 -0.1538 1.00000 31 -0.1538 1.00000 32 0.2029 1.00000 33 0.2549 1.00000 34 0.2549 1.00000 35 0.4423 1.00000 36 0.4423 1.00000 37 0.4788 1.00000 38 0.9176 1.00000 39 0.9495 1.00000 40 0.9495 1.00000 41 1.6677 1.00000 42 1.6677 1.00000 43 5.2144 0.00000 44 7.7698 0.00000 45 9.2859 0.00000 46 9.2859 0.00000 47 9.3775 0.00000 48 9.3775 0.00000 49 9.5653 0.00000 50 9.7702 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-------------------------------------------------------------------------------------- Alpha Z 211.77747 211.77747 211.77747 Ewald -1521.24114 -1521.24114 -1521.24114 0.00000 -0.00000 -0.00000 Hartree 573.02361 573.02361 573.02361 0.00000 0.00000 0.00000 E(xc) -161.72029 -161.72029 -161.72029 -0.00000 -0.00000 -0.00000 Local -737.44536 -737.44536 -737.44536 0.00006 0.00006 0.00006 n-local 491.45261 491.45261 489.37347 0.98463 -0.41317 0.41328 augment 40.52537 40.52537 40.52537 -0.00004 -0.00004 -0.00004 Kinetic 1193.87439 1193.87440 1187.23986 3.23255 -1.33687 1.33682 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 87.3421022 87.3421022 87.3421022 0.0000000 0.0000000 0.0000000 in kB 484.3354704 484.3354704 484.3354704 0.0000000 0.0000000 0.0000000 external PRESSURE = 484.3354704 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 288.93 direct lattice vectors reciprocal lattice vectors 0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737 5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737 5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737 length of vectors 7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398 FORCES acting on ions: Electron-Ion Ewald-Force Non-Local-Force ----------------------------------------------------------------------------------------------- -.828E-09 -.829E-09 -.510E-07 -.132E-13 -.933E-14 -.229E-13 -.108E-18 -.108E-18 0.163E-18 0.827E-09 0.831E-09 0.510E-07 0.140E-13 0.933E-14 0.235E-13 0.325E-18 -.108E-18 0.678E-20 -.191E-13 -.654E-14 0.230E-14 0.111E-15 0.000E+00 0.580E-13 0.620E-24 0.207E-24 0.569E-24 -.822E-12 -.169E-11 0.776E-12 0.137E-13 -.142E-13 0.598E-20 0.000E+00 0.000E+00 0.000E+00 -.615E+02 -.448E-05 -.492E-05 0.624E+02 0.000E+00 -.518E-15 -.134E+01 0.694E-17 -.520E-17 0.615E+02 0.448E-05 0.492E-05 -.624E+02 0.000E+00 0.206E-15 0.134E+01 0.000E+00 0.867E-17 -.510E-05 -.510E-05 -.615E+02 -.116E-13 0.178E-14 0.624E+02 0.347E-17 0.000E+00 -.134E+01 0.510E-05 0.510E-05 0.615E+02 0.709E-14 0.888E-15 -.624E+02 0.347E-17 0.000E+00 0.134E+01 -.448E-05 -.615E+02 -.492E-05 -.119E-14 0.624E+02 -.348E-14 0.173E-17 -.134E+01 0.000E+00 0.448E-05 0.615E+02 0.492E-05 0.564E-14 -.624E+02 0.310E-14 -.173E-17 0.134E+01 0.000E+00 ----------------------------------------------------------------------------------------------- -.114E-10 -.952E-11 0.548E-11 -.733E-16 0.000E+00 -.748E-14 0.694E-17 0.000E+00 -.222E-15 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.62355 2.62355 2.62355 0.000000 0.000000 0.000000 7.87065 7.87065 7.87065 -0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 5.24710 5.24710 5.24710 -0.000000 0.000000 0.000000 2.54514 5.24710 5.24710 -0.433961 0.000000 0.000000 7.94906 5.24710 5.24710 0.433961 0.000000 0.000000 5.24710 5.24710 2.54514 0.000000 0.000000 -0.433961 5.24710 5.24710 7.94906 0.000000 0.000000 0.433961 5.24710 2.54514 5.24710 0.000000 -0.433961 0.000000 5.24710 7.94906 5.24710 0.000000 0.433961 0.000000 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = 1509.0259838347 eV energy without entropy= 1509.0259838347 energy(sigma->0) = 1509.02598383 -------------------------------------------------------------------------------------------------------- CMBJ = 1.3476 -------------------------------------------------------------------------------------------------------- volume of typ 1: 37.6 % volume of typ 2: 4.3 % volume of typ 3: 3.5 % volume of typ 4: 8.4 % total charge # of ion s p d tot ------------------------------------------ 1 1.962 5.831 0.151 7.945 2 1.962 5.831 0.151 7.945 3 0.498 0.449 9.946 10.893 4 0.095 0.083 9.219 9.396 5 1.315 2.943 0.008 4.265 6 1.315 2.943 0.008 4.265 7 1.316 2.926 0.008 4.250 8 1.316 2.926 0.008 4.250 9 1.315 2.943 0.008 4.265 10 1.315 2.943 0.008 4.265 -------------------------------------------------- tot 12.41 29.82 19.51 61.74 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 67505. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 18292. kBytes fftplans : 766. kBytes grid : 12337. kBytes one-center: 311. kBytes wavefun : 5799. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 195.548 User time (sec): 189.673 System time (sec): 5.874 Elapsed time (sec): 216.117 Maximum memory used (kb): 197648. Average memory used (kb): N/A Minor page faults: 124858 Major page faults: 56 Voluntary context switches: 401857