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 05:57:53 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 0.462 0.257 0.491- 6 1.64 5 1.64 2 0.529 0.488 0.369- 6 1.64 8 1.65 3 0.317 0.360 0.694- 5 1.64 7 1.65 4 0.265 0.612 0.602- 18 0.98 7 1.65 5 0.328 0.240 0.583- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.585 0.346 0.430- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.249 0.506 0.728- 13 1.48 14 1.49 4 1.65 3 1.65 8 0.555 0.650 0.360- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.340 0.111 0.656- 5 1.49 10 0.209 0.241 0.494- 5 1.49 11 0.645 0.268 0.319- 6 1.48 12 0.684 0.375 0.537- 6 1.49 13 0.102 0.490 0.743- 7 1.48 14 0.316 0.555 0.851- 7 1.49 15 0.428 0.715 0.317- 8 1.49 16 0.664 0.681 0.263- 8 1.49 17 0.592 0.704 0.496- 8 1.50 18 0.341 0.674 0.598- 4 0.98 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) 0.462208630 0.256552480 0.490866820 0.529099800 0.487789590 0.368845770 0.316728100 0.359924890 0.694453980 0.265498790 0.611900880 0.602460760 0.328035900 0.239632560 0.583319940 0.584755210 0.345774720 0.429534000 0.249058980 0.506304600 0.727588980 0.554838020 0.650285410 0.360381730 0.339822390 0.110591860 0.655866330 0.209072950 0.241396600 0.494076540 0.644706190 0.267580020 0.318807400 0.683659150 0.375046180 0.537043720 0.102420140 0.490239550 0.743427770 0.315753160 0.555158640 0.851380010 0.428369700 0.715467970 0.316508710 0.663713810 0.681213900 0.263096540 0.591828320 0.703607070 0.495500960 0.340516920 0.674051050 0.597898120 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) 0.46220863 0.25655248 0.49086682 0.52909980 0.48778959 0.36884577 0.31672810 0.35992489 0.69445398 0.26549879 0.61190088 0.60246076 0.32803590 0.23963256 0.58331994 0.58475521 0.34577472 0.42953400 0.24905898 0.50630460 0.72758898 0.55483802 0.65028541 0.36038173 0.33982239 0.11059186 0.65586633 0.20907295 0.24139660 0.49407654 0.64470619 0.26758002 0.31880740 0.68365915 0.37504618 0.53704372 0.10242014 0.49023955 0.74342777 0.31575316 0.55515864 0.85138001 0.42836970 0.71546797 0.31650871 0.66371381 0.68121390 0.26309654 0.59182832 0.70360707 0.49550096 0.34051692 0.67405105 0.59789812 position of ions in cartesian coordinates (Angst): 4.62208630 2.56552480 4.90866820 5.29099800 4.87789590 3.68845770 3.16728100 3.59924890 6.94453980 2.65498790 6.11900880 6.02460760 3.28035900 2.39632560 5.83319940 5.84755210 3.45774720 4.29534000 2.49058980 5.06304600 7.27588980 5.54838020 6.50285410 3.60381730 3.39822390 1.10591860 6.55866330 2.09072950 2.41396600 4.94076540 6.44706190 2.67580020 3.18807400 6.83659150 3.75046180 5.37043720 1.02420140 4.90239550 7.43427770 3.15753160 5.55158640 8.51380010 4.28369700 7.15467970 3.16508710 6.63713810 6.81213900 2.63096540 5.91828320 7.03607070 4.95500960 3.40516920 6.74051050 5.97898120 -------------------------------------------------------------------------------------------------------- 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 218271. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1521. 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 1352 Maximum index for augmentation-charges 4064 (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) : 0.3669857E+03 (-0.1429778E+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 = 857.28881914 -Hartree energ DENC = -2651.41571368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84947438 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00354811 eigenvalues EBANDS = -271.46526928 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.98567666 eV energy without entropy = 366.98212855 energy(sigma->0) = 366.98449396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3648822E+03 (-0.3528432E+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 = 857.28881914 -Hartree energ DENC = -2651.41571368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84947438 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00180327 eigenvalues EBANDS = -636.34572367 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.10347743 eV energy without entropy = 2.10167415 energy(sigma->0) = 2.10287634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9776019E+02 (-0.9742840E+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 = 857.28881914 -Hartree energ DENC = -2651.41571368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84947438 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02085997 eigenvalues EBANDS = -734.12497372 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.65671592 eV energy without entropy = -95.67757589 energy(sigma->0) = -95.66366924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4589978E+01 (-0.4579666E+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 = 857.28881914 -Hartree energ DENC = -2651.41571368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84947438 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02833199 eigenvalues EBANDS = -738.72242331 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.24669349 eV energy without entropy = -100.27502548 energy(sigma->0) = -100.25613748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8974024E-01 (-0.8970307E-01) number of electron 50.0000009 magnetization augmentation part 2.6713967 magnetization Broyden mixing: rms(total) = 0.22264E+01 rms(broyden)= 0.22254E+01 rms(prec ) = 0.27373E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.28881914 -Hartree energ DENC = -2651.41571368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84947438 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02796785 eigenvalues EBANDS = -738.81179941 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33643373 eV energy without entropy = -100.36440158 energy(sigma->0) = -100.34575634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8654868E+01 (-0.3090607E+01) number of electron 50.0000007 magnetization augmentation part 2.1095616 magnetization Broyden mixing: rms(total) = 0.11735E+01 rms(broyden)= 0.11732E+01 rms(prec ) = 0.13068E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1693 1.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.28881914 -Hartree energ DENC = -2754.61583228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.62398274 PAW double counting = 3111.87444037 -3050.29336747 entropy T*S EENTRO = 0.02377063 eigenvalues EBANDS = -632.21853029 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68156598 eV energy without entropy = -91.70533661 energy(sigma->0) = -91.68948952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8248002E+00 (-0.1832868E+00) number of electron 50.0000006 magnetization augmentation part 2.0215251 magnetization Broyden mixing: rms(total) = 0.48446E+00 rms(broyden)= 0.48439E+00 rms(prec ) = 0.59082E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2602 1.1425 1.3780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.28881914 -Hartree energ DENC = -2781.02543634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.72850062 PAW double counting = 4753.36895864 -4691.90184533 entropy T*S EENTRO = 0.02253106 eigenvalues EBANDS = -606.97344474 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85676576 eV energy without entropy = -90.87929682 energy(sigma->0) = -90.86427611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3817486E+00 (-0.5564800E-01) number of electron 50.0000007 magnetization augmentation part 2.0451277 magnetization Broyden mixing: rms(total) = 0.16915E+00 rms(broyden)= 0.16914E+00 rms(prec ) = 0.22997E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4677 2.2034 1.0999 1.0999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.28881914 -Hartree energ DENC = -2795.87569162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.95944762 PAW double counting = 5466.74829830 -5405.28232126 entropy T*S EENTRO = 0.02181735 eigenvalues EBANDS = -592.97053786 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47501714 eV energy without entropy = -90.49683449 energy(sigma->0) = -90.48228959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8578322E-01 (-0.1367051E-01) number of electron 50.0000008 magnetization augmentation part 2.0486138 magnetization Broyden mixing: rms(total) = 0.43025E-01 rms(broyden)= 0.43002E-01 rms(prec ) = 0.85361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5300 2.3878 1.1074 1.1074 1.5174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.28881914 -Hartree energ DENC = -2811.89847619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99588955 PAW double counting = 5781.72257653 -5720.31257929 entropy T*S EENTRO = 0.02151559 eigenvalues EBANDS = -577.84213045 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38923392 eV energy without entropy = -90.41074951 energy(sigma->0) = -90.39640578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.5226939E-02 (-0.4938360E-02) number of electron 50.0000008 magnetization augmentation part 2.0376152 magnetization Broyden mixing: rms(total) = 0.33080E-01 rms(broyden)= 0.33065E-01 rms(prec ) = 0.55113E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5273 2.2412 2.2412 0.9145 1.1199 1.1199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.28881914 -Hartree energ DENC = -2820.72075186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37033455 PAW double counting = 5820.43885558 -5759.04383524 entropy T*S EENTRO = 0.02123080 eigenvalues EBANDS = -569.37381114 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38400698 eV energy without entropy = -90.40523778 energy(sigma->0) = -90.39108391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3438076E-02 (-0.7456764E-03) number of electron 50.0000008 magnetization augmentation part 2.0403472 magnetization Broyden mixing: rms(total) = 0.12750E-01 rms(broyden)= 0.12748E-01 rms(prec ) = 0.32157E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5415 2.6593 2.0234 1.0766 1.0766 1.2065 1.2065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.28881914 -Hartree energ DENC = -2821.30170612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30170896 PAW double counting = 5766.22020455 -5704.79133827 entropy T*S EENTRO = 0.02116653 eigenvalues EBANDS = -568.76145104 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38744505 eV energy without entropy = -90.40861158 energy(sigma->0) = -90.39450056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3083101E-02 (-0.7124503E-03) number of electron 50.0000008 magnetization augmentation part 2.0444354 magnetization Broyden mixing: rms(total) = 0.13440E-01 rms(broyden)= 0.13430E-01 rms(prec ) = 0.24033E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5181 2.6403 2.6403 0.9711 1.1427 1.1427 1.0447 1.0447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.28881914 -Hartree energ DENC = -2823.78864574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37547701 PAW double counting = 5765.61124740 -5704.16971957 entropy T*S EENTRO = 0.02090300 eigenvalues EBANDS = -566.36376059 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39052816 eV energy without entropy = -90.41143116 energy(sigma->0) = -90.39749582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.2678548E-02 (-0.1895030E-03) number of electron 50.0000008 magnetization augmentation part 2.0425996 magnetization Broyden mixing: rms(total) = 0.82123E-02 rms(broyden)= 0.82102E-02 rms(prec ) = 0.15266E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6449 3.3961 2.5409 2.0183 0.9236 1.0792 1.0792 1.0610 1.0610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.28881914 -Hartree energ DENC = -2824.82042066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37015558 PAW double counting = 5747.85045369 -5686.40643143 entropy T*S EENTRO = 0.02089675 eigenvalues EBANDS = -565.33183097 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39320670 eV energy without entropy = -90.41410346 energy(sigma->0) = -90.40017229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3128424E-02 (-0.1336112E-03) number of electron 50.0000008 magnetization augmentation part 2.0412737 magnetization Broyden mixing: rms(total) = 0.68279E-02 rms(broyden)= 0.68255E-02 rms(prec ) = 0.10163E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6920 4.2406 2.4341 2.4341 1.1515 1.1515 1.0448 0.8857 0.9427 0.9427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.28881914 -Hartree energ DENC = -2826.32922412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41132390 PAW double counting = 5759.27210657 -5697.82839516 entropy T*S EENTRO = 0.02078407 eigenvalues EBANDS = -563.86690072 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39633513 eV energy without entropy = -90.41711920 energy(sigma->0) = -90.40326315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1947503E-02 (-0.3482576E-04) number of electron 50.0000008 magnetization augmentation part 2.0404611 magnetization Broyden mixing: rms(total) = 0.49761E-02 rms(broyden)= 0.49752E-02 rms(prec ) = 0.72413E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7876 5.1962 2.6708 2.3961 1.4850 1.0499 1.0499 1.0754 1.0754 0.9389 0.9389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.28881914 -Hartree energ DENC = -2826.83118922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42386414 PAW double counting = 5761.88504914 -5700.44351387 entropy T*S EENTRO = 0.02072443 eigenvalues EBANDS = -563.37718759 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39828263 eV energy without entropy = -90.41900706 energy(sigma->0) = -90.40519077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1490472E-02 (-0.9285820E-04) number of electron 50.0000008 magnetization augmentation part 2.0426753 magnetization Broyden mixing: rms(total) = 0.38451E-02 rms(broyden)= 0.38400E-02 rms(prec ) = 0.52714E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8353 5.8639 2.7978 2.5974 1.7538 1.0164 1.0164 1.1304 1.1304 1.0228 0.9765 0.8827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.28881914 -Hartree energ DENC = -2826.70324952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40466691 PAW double counting = 5754.92773986 -5693.48144249 entropy T*S EENTRO = 0.02071861 eigenvalues EBANDS = -563.49217680 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39977310 eV energy without entropy = -90.42049172 energy(sigma->0) = -90.40667931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.6812964E-03 (-0.1476465E-04) number of electron 50.0000008 magnetization augmentation part 2.0423516 magnetization Broyden mixing: rms(total) = 0.23119E-02 rms(broyden)= 0.23117E-02 rms(prec ) = 0.29250E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8290 6.1993 2.9015 2.2448 2.2448 1.0420 1.0420 1.1690 1.1690 1.0601 1.0601 0.9259 0.8898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.28881914 -Hartree energ DENC = -2826.78738907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40622257 PAW double counting = 5757.57598630 -5696.13112355 entropy T*S EENTRO = 0.02074194 eigenvalues EBANDS = -563.40886292 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40045440 eV energy without entropy = -90.42119634 energy(sigma->0) = -90.40736838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3036672E-03 (-0.8130226E-05) number of electron 50.0000008 magnetization augmentation part 2.0421600 magnetization Broyden mixing: rms(total) = 0.72441E-03 rms(broyden)= 0.72287E-03 rms(prec ) = 0.10966E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9377 7.0476 3.5219 2.5329 2.2736 1.4965 1.0481 1.0481 1.1683 1.1683 1.0532 1.0532 0.8894 0.8894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.28881914 -Hartree energ DENC = -2826.73408877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40258033 PAW double counting = 5758.15179741 -5696.70663108 entropy T*S EENTRO = 0.02072179 eigenvalues EBANDS = -563.45910807 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40075807 eV energy without entropy = -90.42147985 energy(sigma->0) = -90.40766533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 538 total energy-change (2. order) :-0.1692120E-03 (-0.2554981E-05) number of electron 50.0000008 magnetization augmentation part 2.0419019 magnetization Broyden mixing: rms(total) = 0.54438E-03 rms(broyden)= 0.54375E-03 rms(prec ) = 0.73880E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9310 7.3189 3.9577 2.6246 2.2015 1.6123 1.0593 1.0593 1.1503 1.1503 1.1129 1.1129 0.9615 0.8559 0.8559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.28881914 -Hartree energ DENC = -2826.76976365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40474134 PAW double counting = 5760.19267533 -5698.74802079 entropy T*S EENTRO = 0.02071350 eigenvalues EBANDS = -563.42524334 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40092728 eV energy without entropy = -90.42164078 energy(sigma->0) = -90.40783178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3891609E-04 (-0.3628912E-06) number of electron 50.0000008 magnetization augmentation part 2.0418794 magnetization Broyden mixing: rms(total) = 0.47841E-03 rms(broyden)= 0.47836E-03 rms(prec ) = 0.61965E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9909 7.4989 4.2439 2.6050 2.6050 2.0568 1.0562 1.0562 1.4855 1.1899 1.1899 1.1072 1.1072 0.9252 0.8685 0.8685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.28881914 -Hartree energ DENC = -2826.76260353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40447157 PAW double counting = 5759.84749442 -5698.40276442 entropy T*S EENTRO = 0.02072503 eigenvalues EBANDS = -563.43225959 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40096619 eV energy without entropy = -90.42169122 energy(sigma->0) = -90.40787454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.5356265E-04 (-0.1107800E-05) number of electron 50.0000008 magnetization augmentation part 2.0419021 magnetization Broyden mixing: rms(total) = 0.29053E-03 rms(broyden)= 0.29033E-03 rms(prec ) = 0.37240E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9752 7.7241 4.5393 2.7814 2.7814 2.0800 1.6095 1.0565 1.0565 1.0668 1.0668 1.1056 1.1056 0.9341 0.9341 0.8980 0.8629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.28881914 -Hartree energ DENC = -2826.74310016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40382984 PAW double counting = 5758.69388198 -5697.24898569 entropy T*S EENTRO = 0.02073367 eigenvalues EBANDS = -563.45134973 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40101976 eV energy without entropy = -90.42175343 energy(sigma->0) = -90.40793098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.3029007E-05 (-0.2988210E-06) number of electron 50.0000008 magnetization augmentation part 2.0419021 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.28881914 -Hartree energ DENC = -2826.74274315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40379798 PAW double counting = 5758.77704951 -5697.33208843 entropy T*S EENTRO = 0.02072303 eigenvalues EBANDS = -563.45173207 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40102279 eV energy without entropy = -90.42174582 energy(sigma->0) = -90.40793046 -------------------------------------------------------------------------------------------------------- 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 -79.7111 2 -79.6917 3 -79.6152 4 -79.6620 5 -93.0924 6 -93.1007 7 -92.9398 8 -92.8418 9 -39.6725 10 -39.6377 11 -39.6314 12 -39.6427 13 -39.5313 14 -39.6164 15 -39.7762 16 -39.8002 17 -39.8461 18 -43.9461 E-fermi : -5.7983 XC(G=0): -2.6671 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2129 2.00000 2 -24.0164 2.00000 3 -23.6691 2.00000 4 -23.3482 2.00000 5 -14.0978 2.00000 6 -13.3669 2.00000 7 -12.6635 2.00000 8 -11.6255 2.00000 9 -10.5619 2.00000 10 -9.7459 2.00000 11 -9.4627 2.00000 12 -9.2874 2.00000 13 -9.0122 2.00000 14 -8.6142 2.00000 15 -8.4629 2.00000 16 -8.1866 2.00000 17 -7.9396 2.00000 18 -7.6522 2.00000 19 -7.1491 2.00000 20 -6.8261 2.00000 21 -6.7180 2.00000 22 -6.5397 2.00000 23 -6.4622 2.00003 24 -6.1404 2.03616 25 -5.9508 1.95963 26 -0.0811 0.00000 27 0.0828 0.00000 28 0.5219 0.00000 29 0.6077 0.00000 30 0.7200 0.00000 31 1.1243 0.00000 32 1.4025 0.00000 33 1.5114 0.00000 34 1.5399 0.00000 35 1.7213 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2134 2.00000 2 -24.0170 2.00000 3 -23.6696 2.00000 4 -23.3487 2.00000 5 -14.0980 2.00000 6 -13.3673 2.00000 7 -12.6640 2.00000 8 -11.6258 2.00000 9 -10.5614 2.00000 10 -9.7457 2.00000 11 -9.4653 2.00000 12 -9.2877 2.00000 13 -9.0119 2.00000 14 -8.6148 2.00000 15 -8.4629 2.00000 16 -8.1861 2.00000 17 -7.9404 2.00000 18 -7.6529 2.00000 19 -7.1517 2.00000 20 -6.8274 2.00000 21 -6.7189 2.00000 22 -6.5399 2.00000 23 -6.4654 2.00003 24 -6.1337 2.03909 25 -5.9574 1.97778 26 -0.0271 0.00000 27 0.1316 0.00000 28 0.5449 0.00000 29 0.6467 0.00000 30 0.7695 0.00000 31 0.8867 0.00000 32 1.2652 0.00000 33 1.4354 0.00000 34 1.6350 0.00000 35 1.7249 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.419E+02 0.165E+03 0.510E+02 0.440E+02 -.179E+03 -.572E+02 -.209E+01 0.146E+02 0.613E+01 0.720E-04 -.413E-03 0.378E-03 -.138E+02 -.409E+02 0.127E+03 -.229E+01 0.365E+02 -.137E+03 0.161E+02 0.442E+01 0.105E+02 0.495E-03 0.462E-03 -.123E-03 0.168E+02 0.677E+02 -.161E+03 -.588E+01 -.722E+02 0.176E+03 -.108E+02 0.453E+01 -.156E+02 0.191E-03 -.501E-03 0.746E-03 0.104E+03 -.144E+03 0.531E+02 -.133E+03 0.140E+03 -.761E+02 0.287E+02 0.451E+01 0.229E+02 -.704E-03 0.704E-03 -.273E-03 0.976E+02 0.144E+03 -.254E+01 -.100E+03 -.146E+03 0.222E+01 0.273E+01 0.240E+01 0.346E+00 -.836E-03 -.623E-05 0.118E-02 -.157E+03 0.609E+02 0.315E+02 0.161E+03 -.617E+02 -.316E+02 -.391E+01 0.769E+00 0.783E-01 0.116E-02 -.307E-03 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(eV) --------------------------------------------------- free energy TOTEN = -90.4010227861 eV energy without entropy= -90.4217458209 energy(sigma->0) = -90.40793046 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.982 0.005 4.221 2 1.235 2.973 0.005 4.213 3 1.237 2.972 0.005 4.214 4 1.243 2.949 0.010 4.202 5 0.671 0.959 0.309 1.940 6 0.670 0.961 0.311 1.943 7 0.675 0.965 0.303 1.944 8 0.687 0.979 0.204 1.870 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 9.17 15.75 1.15 26.08 total amount of memory used by VASP MPI-rank0 218271. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1521. 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): 160.282 User time (sec): 159.526 System time (sec): 0.756 Elapsed time (sec): 160.444 Maximum memory used (kb): 882756. Average memory used (kb): N/A Minor page faults: 150596 Major page faults: 0 Voluntary context switches: 2746