vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 07:53:36 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom 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 POTCAR: PAW_PBE Si 05Jan2001 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 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.459 0.263 0.491- 6 1.64 5 1.64 2 0.531 0.492 0.366- 6 1.64 8 1.65 3 0.313 0.356 0.700- 5 1.65 7 1.65 4 0.260 0.609 0.605- 18 0.97 7 1.65 5 0.327 0.239 0.585- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.584 0.349 0.428- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.245 0.503 0.731- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.560 0.654 0.357- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.344 0.109 0.655- 5 1.49 10 0.206 0.240 0.497- 5 1.49 11 0.642 0.268 0.318- 6 1.49 12 0.683 0.377 0.536- 6 1.49 13 0.098 0.487 0.747- 7 1.49 14 0.312 0.554 0.854- 7 1.49 15 0.436 0.721 0.311- 8 1.49 16 0.672 0.681 0.262- 8 1.49 17 0.599 0.707 0.491- 8 1.50 18 0.340 0.662 0.595- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) 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 simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . 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 simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.458775690 0.263393620 0.490617910 0.530744210 0.491841530 0.366415050 0.312651560 0.355947370 0.700202890 0.260318430 0.609162400 0.605265370 0.326757950 0.239420630 0.584921540 0.583681070 0.348859530 0.428033090 0.244790140 0.503182190 0.731362540 0.560407390 0.653549040 0.356960390 0.344050450 0.109361570 0.655277510 0.206191150 0.239939690 0.496942260 0.642366420 0.267873110 0.317764920 0.683012500 0.377478480 0.536028430 0.097890040 0.487274210 0.747248410 0.311781920 0.554107500 0.854478130 0.435581730 0.720692650 0.310993100 0.672052740 0.680814190 0.262273320 0.598623190 0.707157360 0.491462610 0.340409700 0.662463030 0.594810480 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 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 4 4 10 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title 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 = 1 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 = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T 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 = -0.00050 -0.00050 -0.00050 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= -0.229E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 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 = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after 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 10 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.45877569 0.26339362 0.49061791 0.53074421 0.49184153 0.36641505 0.31265156 0.35594737 0.70020289 0.26031843 0.60916240 0.60526537 0.32675795 0.23942063 0.58492154 0.58368107 0.34885953 0.42803309 0.24479014 0.50318219 0.73136254 0.56040739 0.65354904 0.35696039 0.34405045 0.10936157 0.65527751 0.20619115 0.23993969 0.49694226 0.64236642 0.26787311 0.31776492 0.68301250 0.37747848 0.53602843 0.09789004 0.48727421 0.74724841 0.31178192 0.55410750 0.85447813 0.43558173 0.72069265 0.31099310 0.67205274 0.68081419 0.26227332 0.59862319 0.70715736 0.49146261 0.34040970 0.66246303 0.59481048 position of ions in cartesian coordinates (Angst): 4.58775690 2.63393620 4.90617910 5.30744210 4.91841530 3.66415050 3.12651560 3.55947370 7.00202890 2.60318430 6.09162400 6.05265370 3.26757950 2.39420630 5.84921540 5.83681070 3.48859530 4.28033090 2.44790140 5.03182190 7.31362540 5.60407390 6.53549040 3.56960390 3.44050450 1.09361570 6.55277510 2.06191150 2.39939690 4.96942260 6.42366420 2.67873110 3.17764920 6.83012500 3.77478480 5.36028430 0.97890040 4.87274210 7.47248410 3.11781920 5.54107500 8.54478130 4.35581730 7.20692650 3.10993100 6.72052740 6.80814190 2.62273320 5.98623190 7.07157360 4.91462610 3.40409700 6.62463030 5.94810480 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 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 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4066 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3658470E+03 (-0.1429408E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.92044514 -Hartree energ DENC = -2631.11383541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78025923 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00181121 eigenvalues EBANDS = -271.46292109 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.84695465 eV energy without entropy = 365.84876586 energy(sigma->0) = 365.84755839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3655821E+03 (-0.3550197E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.92044514 -Hartree energ DENC = -2631.11383541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78025923 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00373998 eigenvalues EBANDS = -637.05054818 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.26487875 eV energy without entropy = 0.26113877 energy(sigma->0) = 0.26363209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.9593867E+02 (-0.9561073E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.92044514 -Hartree energ DENC = -2631.11383541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78025923 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02218694 eigenvalues EBANDS = -733.00766687 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.67379298 eV energy without entropy = -95.69597992 energy(sigma->0) = -95.68118863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4545114E+01 (-0.4534571E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.92044514 -Hartree energ DENC = -2631.11383541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78025923 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02742264 eigenvalues EBANDS = -737.55801658 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21890699 eV energy without entropy = -100.24632963 energy(sigma->0) = -100.22804787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9044156E-01 (-0.9041291E-01) number of electron 50.0000050 magnetization augmentation part 2.6713589 magnetization Broyden mixing: rms(total) = 0.22163E+01 rms(broyden)= 0.22153E+01 rms(prec ) = 0.27285E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.92044514 -Hartree energ DENC = -2631.11383541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78025923 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02710452 eigenvalues EBANDS = -737.64814003 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30934855 eV energy without entropy = -100.33645308 energy(sigma->0) = -100.31838339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8642565E+01 (-0.3103120E+01) number of electron 50.0000040 magnetization augmentation part 2.1072582 magnetization Broyden mixing: rms(total) = 0.11685E+01 rms(broyden)= 0.11681E+01 rms(prec ) = 0.13011E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1627 1.1627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.92044514 -Hartree energ DENC = -2734.20041058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.55571129 PAW double counting = 3096.54507147 -3034.95636100 entropy T*S EENTRO = 0.02362366 eigenvalues EBANDS = -631.19001422 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66678305 eV energy without entropy = -91.69040671 energy(sigma->0) = -91.67465761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8127224E+00 (-0.1808328E+00) number of electron 50.0000039 magnetization augmentation part 2.0201259 magnetization Broyden mixing: rms(total) = 0.48433E+00 rms(broyden)= 0.48426E+00 rms(prec ) = 0.59056E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2566 1.1437 1.3696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.92044514 -Hartree energ DENC = -2760.14954935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.63466013 PAW double counting = 4710.43282106 -4648.94903913 entropy T*S EENTRO = 0.02208637 eigenvalues EBANDS = -606.40063602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85406060 eV energy without entropy = -90.87614698 energy(sigma->0) = -90.86142273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3799439E+00 (-0.5551891E-01) number of electron 50.0000039 magnetization augmentation part 2.0436188 magnetization Broyden mixing: rms(total) = 0.16945E+00 rms(broyden)= 0.16944E+00 rms(prec ) = 0.22980E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4657 2.1992 1.0990 1.0990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.92044514 -Hartree energ DENC = -2774.89082875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.86478953 PAW double counting = 5412.42834499 -5350.94348895 entropy T*S EENTRO = 0.02181525 eigenvalues EBANDS = -592.51034510 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47411671 eV energy without entropy = -90.49593196 energy(sigma->0) = -90.48138846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8510689E-01 (-0.1349821E-01) number of electron 50.0000039 magnetization augmentation part 2.0468489 magnetization Broyden mixing: rms(total) = 0.42810E-01 rms(broyden)= 0.42787E-01 rms(prec ) = 0.84278E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5381 2.4064 1.1044 1.1044 1.5374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.92044514 -Hartree energ DENC = -2790.85404297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.90356177 PAW double counting = 5720.35738640 -5658.92823368 entropy T*S EENTRO = 0.02161472 eigenvalues EBANDS = -577.44489238 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38900981 eV energy without entropy = -90.41062454 energy(sigma->0) = -90.39621472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4669382E-02 (-0.4872869E-02) number of electron 50.0000039 magnetization augmentation part 2.0360988 magnetization Broyden mixing: rms(total) = 0.32886E-01 rms(broyden)= 0.32871E-01 rms(prec ) = 0.54392E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5295 2.2450 2.2450 0.9176 1.1200 1.1200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.92044514 -Hartree energ DENC = -2799.63675521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28181895 PAW double counting = 5759.96606982 -5698.55189744 entropy T*S EENTRO = 0.02133551 eigenvalues EBANDS = -569.02050840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38434043 eV energy without entropy = -90.40567595 energy(sigma->0) = -90.39145227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3682167E-02 (-0.7577720E-03) number of electron 50.0000039 magnetization augmentation part 2.0391710 magnetization Broyden mixing: rms(total) = 0.11921E-01 rms(broyden)= 0.11919E-01 rms(prec ) = 0.31132E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5407 2.6531 2.0559 1.0698 1.0698 1.1978 1.1978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.92044514 -Hartree energ DENC = -2800.07034483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20520671 PAW double counting = 5703.71237838 -5642.26410938 entropy T*S EENTRO = 0.02125027 eigenvalues EBANDS = -568.54800008 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38802260 eV energy without entropy = -90.40927287 energy(sigma->0) = -90.39510602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3058974E-02 (-0.6591253E-03) number of electron 50.0000039 magnetization augmentation part 2.0429504 magnetization Broyden mixing: rms(total) = 0.13372E-01 rms(broyden)= 0.13363E-01 rms(prec ) = 0.23759E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5150 2.6389 2.6389 0.9795 1.1450 1.1450 1.0289 1.0289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.92044514 -Hartree energ DENC = -2802.50150825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27907530 PAW double counting = 5703.86238163 -5642.40244453 entropy T*S EENTRO = 0.02097397 eigenvalues EBANDS = -566.20515602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39108157 eV energy without entropy = -90.41205554 energy(sigma->0) = -90.39807290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.2652110E-02 (-0.1857450E-03) number of electron 50.0000039 magnetization augmentation part 2.0409373 magnetization Broyden mixing: rms(total) = 0.81434E-02 rms(broyden)= 0.81414E-02 rms(prec ) = 0.15020E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6370 3.3352 2.5359 2.0257 0.9300 1.0784 1.0784 1.0562 1.0562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.92044514 -Hartree energ DENC = -2803.55158979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27730296 PAW double counting = 5688.16351415 -5626.70135118 entropy T*S EENTRO = 0.02096014 eigenvalues EBANDS = -565.15816631 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39373368 eV energy without entropy = -90.41469383 energy(sigma->0) = -90.40072040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3068052E-02 (-0.1304021E-03) number of electron 50.0000039 magnetization augmentation part 2.0396038 magnetization Broyden mixing: rms(total) = 0.69186E-02 rms(broyden)= 0.69162E-02 rms(prec ) = 0.10163E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6922 4.2113 2.4457 2.4457 1.1572 1.1572 1.0601 0.8861 0.9333 0.9333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.92044514 -Hartree energ DENC = -2805.03604637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31928924 PAW double counting = 5699.68900736 -5638.22698191 entropy T*S EENTRO = 0.02084502 eigenvalues EBANDS = -563.71851141 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39680174 eV energy without entropy = -90.41764676 energy(sigma->0) = -90.40375008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1820168E-02 (-0.3209844E-04) number of electron 50.0000039 magnetization augmentation part 2.0388613 magnetization Broyden mixing: rms(total) = 0.51651E-02 rms(broyden)= 0.51643E-02 rms(prec ) = 0.74045E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7839 5.1385 2.6602 2.4141 1.4795 1.0532 1.0532 1.0761 1.0761 0.9441 0.9441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.92044514 -Hartree energ DENC = -2805.53187121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33125401 PAW double counting = 5701.55881586 -5640.09876871 entropy T*S EENTRO = 0.02077063 eigenvalues EBANDS = -563.23441882 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39862190 eV energy without entropy = -90.41939253 energy(sigma->0) = -90.40554545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1424765E-02 (-0.9916165E-04) number of electron 50.0000039 magnetization augmentation part 2.0411735 magnetization Broyden mixing: rms(total) = 0.39370E-02 rms(broyden)= 0.39315E-02 rms(prec ) = 0.53710E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8254 5.8688 2.7809 2.5531 1.7584 1.0177 1.0177 1.1266 1.1266 0.9719 0.9719 0.8858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.92044514 -Hartree energ DENC = -2805.38583610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31124704 PAW double counting = 5694.21576166 -5632.75101706 entropy T*S EENTRO = 0.02076369 eigenvalues EBANDS = -563.36656223 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40004667 eV energy without entropy = -90.42081036 energy(sigma->0) = -90.40696790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.5882352E-03 (-0.1296092E-04) number of electron 50.0000039 magnetization augmentation part 2.0408667 magnetization Broyden mixing: rms(total) = 0.26388E-02 rms(broyden)= 0.26386E-02 rms(prec ) = 0.33380E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8033 6.1060 2.8544 2.3042 2.1056 1.0464 1.0464 1.1622 1.1622 1.0069 1.0069 0.9241 0.9144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.92044514 -Hartree energ DENC = -2805.46441579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31272031 PAW double counting = 5696.52923778 -5635.06598595 entropy T*S EENTRO = 0.02078933 eigenvalues EBANDS = -563.28857692 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40063491 eV energy without entropy = -90.42142424 energy(sigma->0) = -90.40756468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3006485E-03 (-0.1010071E-04) number of electron 50.0000039 magnetization augmentation part 2.0405710 magnetization Broyden mixing: rms(total) = 0.73783E-03 rms(broyden)= 0.73552E-03 rms(prec ) = 0.11612E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9315 7.0826 3.4908 2.5054 2.2514 1.4788 1.0635 1.0635 1.1644 1.1644 1.0224 1.0224 0.9001 0.9001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.92044514 -Hartree energ DENC = -2805.42799230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30982688 PAW double counting = 5697.56205175 -5636.09863341 entropy T*S EENTRO = 0.02077266 eigenvalues EBANDS = -563.32255747 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40093555 eV energy without entropy = -90.42170821 energy(sigma->0) = -90.40785977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 572 total energy-change (2. order) :-0.1980358E-03 (-0.3040996E-05) number of electron 50.0000039 magnetization augmentation part 2.0402799 magnetization Broyden mixing: rms(total) = 0.61759E-03 rms(broyden)= 0.61691E-03 rms(prec ) = 0.82617E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9112 7.2418 3.9012 2.6037 2.2238 1.6480 1.0599 1.0599 1.0921 1.0921 1.0960 1.0960 0.9543 0.8440 0.8440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.92044514 -Hartree energ DENC = -2805.46233326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31194968 PAW double counting = 5699.77794125 -5638.31505630 entropy T*S EENTRO = 0.02075792 eigenvalues EBANDS = -563.28998920 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40113359 eV energy without entropy = -90.42189151 energy(sigma->0) = -90.40805290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3847169E-04 (-0.3090894E-06) number of electron 50.0000039 magnetization augmentation part 2.0402711 magnetization Broyden mixing: rms(total) = 0.54082E-03 rms(broyden)= 0.54078E-03 rms(prec ) = 0.69501E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9688 7.4862 4.1510 2.5478 2.5478 1.7860 1.5970 1.0751 1.0751 1.2040 1.2040 1.0943 1.0943 0.9394 0.8653 0.8653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.92044514 -Hartree energ DENC = -2805.45274113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31146064 PAW double counting = 5699.40119914 -5637.93818035 entropy T*S EENTRO = 0.02076988 eigenvalues EBANDS = -563.29927657 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40117206 eV energy without entropy = -90.42194194 energy(sigma->0) = -90.40809536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.5432654E-04 (-0.1296509E-05) number of electron 50.0000039 magnetization augmentation part 2.0403458 magnetization Broyden mixing: rms(total) = 0.35256E-03 rms(broyden)= 0.35228E-03 rms(prec ) = 0.45412E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9559 7.6457 4.4671 2.8131 2.8131 2.0632 1.5795 1.0662 1.0662 1.0630 1.0630 1.0916 1.0916 0.9153 0.8507 0.8525 0.8525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.92044514 -Hartree energ DENC = -2805.42843112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31055223 PAW double counting = 5698.02532217 -5636.56203322 entropy T*S EENTRO = 0.02078304 eigenvalues EBANDS = -563.32301583 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40122639 eV energy without entropy = -90.42200943 energy(sigma->0) = -90.40815407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.4309235E-05 (-0.3647523E-06) number of electron 50.0000039 magnetization augmentation part 2.0403458 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 835.92044514 -Hartree energ DENC = -2805.43098906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31074414 PAW double counting = 5698.07684228 -5636.61355433 entropy T*S EENTRO = 0.02077175 eigenvalues EBANDS = -563.32064180 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40123070 eV energy without entropy = -90.42200245 energy(sigma->0) = -90.40815461 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.7172 2 -79.7093 3 -79.6052 4 -79.6454 5 -93.1165 6 -93.1521 7 -92.9616 8 -92.8488 9 -39.6611 10 -39.6317 11 -39.6541 12 -39.6446 13 -39.5472 14 -39.6013 15 -39.8165 16 -39.8131 17 -39.8442 18 -44.0152 E-fermi : -5.8139 XC(G=0): -2.6756 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1957 2.00000 2 -24.0122 2.00000 3 -23.6685 2.00000 4 -23.3387 2.00000 5 -14.1065 2.00000 6 -13.3515 2.00000 7 -12.6633 2.00000 8 -11.6285 2.00000 9 -10.5652 2.00000 10 -9.7148 2.00000 11 -9.4615 2.00000 12 -9.2528 2.00000 13 -9.0151 2.00000 14 -8.6240 2.00000 15 -8.4418 2.00000 16 -8.1976 2.00000 17 -7.9508 2.00000 18 -7.6557 2.00000 19 -7.1507 2.00000 20 -6.8180 2.00000 21 -6.7261 2.00000 22 -6.5485 2.00000 23 -6.4371 2.00010 24 -6.1558 2.03627 25 -5.9661 1.95882 26 -0.1091 0.00000 27 0.0841 0.00000 28 0.5170 0.00000 29 0.5963 0.00000 30 0.7061 0.00000 31 1.1038 0.00000 32 1.3994 0.00000 33 1.4800 0.00000 34 1.5450 0.00000 35 1.7090 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1962 2.00000 2 -24.0127 2.00000 3 -23.6690 2.00000 4 -23.3392 2.00000 5 -14.1067 2.00000 6 -13.3519 2.00000 7 -12.6638 2.00000 8 -11.6289 2.00000 9 -10.5648 2.00000 10 -9.7145 2.00000 11 -9.4641 2.00000 12 -9.2531 2.00000 13 -9.0147 2.00000 14 -8.6246 2.00000 15 -8.4421 2.00000 16 -8.1969 2.00000 17 -7.9516 2.00000 18 -7.6566 2.00000 19 -7.1532 2.00000 20 -6.8194 2.00000 21 -6.7266 2.00000 22 -6.5492 2.00000 23 -6.4400 2.00009 24 -6.1489 2.03928 25 -5.9728 1.97739 26 -0.0696 0.00000 27 0.1553 0.00000 28 0.5470 0.00000 29 0.6262 0.00000 30 0.7553 0.00000 31 0.8704 0.00000 32 1.2451 0.00000 33 1.4251 0.00000 34 1.6236 0.00000 35 1.7150 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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(eV) --------------------------------------------------- free energy TOTEN = -90.4012306970 eV energy without entropy= -90.4220024471 energy(sigma->0) = -90.40815461 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.233 2.982 0.004 4.219 2 1.235 2.972 0.005 4.212 3 1.238 2.967 0.005 4.210 4 1.244 2.948 0.010 4.202 5 0.670 0.954 0.306 1.930 6 0.669 0.955 0.308 1.931 7 0.675 0.958 0.297 1.930 8 0.687 0.981 0.204 1.873 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.73 1.14 26.04 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 157.599 User time (sec): 156.799 System time (sec): 0.800 Elapsed time (sec): 157.688 Maximum memory used (kb): 891768. Average memory used (kb): N/A Minor page faults: 156666 Major page faults: 0 Voluntary context switches: 2231