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 07:25:09 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 0.262 0.491- 6 1.64 5 1.64 2 0.530 0.491 0.367- 6 1.64 8 1.65 3 0.313 0.357 0.700- 5 1.65 7 1.65 4 0.262 0.610 0.604- 18 0.97 7 1.66 5 0.327 0.239 0.585- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.584 0.348 0.428- 11 1.49 12 1.50 1 1.64 2 1.64 7 0.246 0.504 0.731- 13 1.49 14 1.49 3 1.65 4 1.66 8 0.560 0.653 0.358- 16 1.49 15 1.49 17 1.49 2 1.65 9 0.343 0.109 0.656- 5 1.49 10 0.207 0.240 0.496- 5 1.49 11 0.643 0.268 0.318- 6 1.49 12 0.683 0.377 0.536- 6 1.50 13 0.099 0.488 0.746- 7 1.49 14 0.312 0.554 0.854- 7 1.49 15 0.435 0.720 0.312- 8 1.49 16 0.671 0.681 0.262- 8 1.49 17 0.597 0.707 0.492- 8 1.49 18 0.340 0.665 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) 0.459255700 0.262087210 0.490723250 0.530119840 0.491264940 0.366790150 0.313461170 0.356530230 0.699651920 0.261516130 0.609575430 0.604286330 0.326648480 0.239197690 0.584979980 0.583588690 0.348442310 0.428328440 0.245534740 0.503740560 0.730641460 0.559728870 0.653138390 0.357517640 0.343465680 0.109054820 0.655798270 0.206697430 0.240400330 0.496266050 0.642770870 0.267828510 0.317777580 0.683442960 0.377418050 0.536102250 0.098638770 0.487923300 0.746477160 0.312429520 0.554073080 0.854282500 0.434724010 0.719677260 0.311932980 0.670650210 0.680858210 0.262379010 0.597067070 0.706501080 0.491946560 0.340346100 0.664806670 0.595176450 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) 0.45925570 0.26208721 0.49072325 0.53011984 0.49126494 0.36679015 0.31346117 0.35653023 0.69965192 0.26151613 0.60957543 0.60428633 0.32664848 0.23919769 0.58497998 0.58358869 0.34844231 0.42832844 0.24553474 0.50374056 0.73064146 0.55972887 0.65313839 0.35751764 0.34346568 0.10905482 0.65579827 0.20669743 0.24040033 0.49626605 0.64277087 0.26782851 0.31777758 0.68344296 0.37741805 0.53610225 0.09863877 0.48792330 0.74647716 0.31242952 0.55407308 0.85428250 0.43472401 0.71967726 0.31193298 0.67065021 0.68085821 0.26237901 0.59706707 0.70650108 0.49194656 0.34034610 0.66480667 0.59517645 position of ions in cartesian coordinates (Angst): 4.59255700 2.62087210 4.90723250 5.30119840 4.91264940 3.66790150 3.13461170 3.56530230 6.99651920 2.61516130 6.09575430 6.04286330 3.26648480 2.39197690 5.84979980 5.83588690 3.48442310 4.28328440 2.45534740 5.03740560 7.30641460 5.59728870 6.53138390 3.57517640 3.43465680 1.09054820 6.55798270 2.06697430 2.40400330 4.96266050 6.42770870 2.67828510 3.17777580 6.83442960 3.77418050 5.36102250 0.98638770 4.87923300 7.46477160 3.12429520 5.54073080 8.54282500 4.34724010 7.19677260 3.11932980 6.70650210 6.80858210 2.62379010 5.97067070 7.06501080 4.91946560 3.40346100 6.64806670 5.95176450 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1349 Maximum index for augmentation-charges 4062 (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) : 0.3657961E+03 (-0.1429293E+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 = 837.75863001 -Hartree energ DENC = -2633.16931719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77221854 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00026025 eigenvalues EBANDS = -271.28997933 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.79610977 eV energy without entropy = 365.79637001 energy(sigma->0) = 365.79619652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3654935E+03 (-0.3549892E+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 = 837.75863001 -Hartree energ DENC = -2633.16931719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77221854 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00373029 eigenvalues EBANDS = -636.78748446 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.30259518 eV energy without entropy = 0.29886489 energy(sigma->0) = 0.30135175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.9595553E+02 (-0.9562616E+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 = 837.75863001 -Hartree energ DENC = -2633.16931719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77221854 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02179904 eigenvalues EBANDS = -732.76108617 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.65293778 eV energy without entropy = -95.67473682 energy(sigma->0) = -95.66020412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4557132E+01 (-0.4546291E+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 = 837.75863001 -Hartree energ DENC = -2633.16931719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77221854 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02668336 eigenvalues EBANDS = -737.32310291 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21007020 eV energy without entropy = -100.23675356 energy(sigma->0) = -100.21896465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9083429E-01 (-0.9080515E-01) number of electron 50.0000097 magnetization augmentation part 2.6708945 magnetization Broyden mixing: rms(total) = 0.22143E+01 rms(broyden)= 0.22133E+01 rms(prec ) = 0.27268E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.75863001 -Hartree energ DENC = -2633.16931719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77221854 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02636377 eigenvalues EBANDS = -737.41361760 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30090448 eV energy without entropy = -100.32726825 energy(sigma->0) = -100.30969241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8637449E+01 (-0.3103405E+01) number of electron 50.0000078 magnetization augmentation part 2.1065834 magnetization Broyden mixing: rms(total) = 0.11673E+01 rms(broyden)= 0.11669E+01 rms(prec ) = 0.13000E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1619 1.1619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.75863001 -Hartree energ DENC = -2736.24245810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.54511982 PAW double counting = 3093.44147207 -3031.85106974 entropy T*S EENTRO = 0.02339837 eigenvalues EBANDS = -630.97369947 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66345585 eV energy without entropy = -91.68685422 energy(sigma->0) = -91.67125530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8098423E+00 (-0.1816116E+00) number of electron 50.0000076 magnetization augmentation part 2.0193181 magnetization Broyden mixing: rms(total) = 0.48434E+00 rms(broyden)= 0.48428E+00 rms(prec ) = 0.59074E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2560 1.1456 1.3664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.75863001 -Hartree energ DENC = -2762.16184871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.62005205 PAW double counting = 4702.23812631 -4640.75153414 entropy T*S EENTRO = 0.02204164 eigenvalues EBANDS = -606.21423194 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85361358 eV energy without entropy = -90.87565522 energy(sigma->0) = -90.86096079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3804319E+00 (-0.5558437E-01) number of electron 50.0000077 magnetization augmentation part 2.0431031 magnetization Broyden mixing: rms(total) = 0.16958E+00 rms(broyden)= 0.16957E+00 rms(prec ) = 0.23022E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4654 2.1990 1.0985 1.0985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.75863001 -Hartree energ DENC = -2776.87114074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.84692320 PAW double counting = 5401.04050290 -5339.55194710 entropy T*S EENTRO = 0.02199029 eigenvalues EBANDS = -592.35329141 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47318165 eV energy without entropy = -90.49517194 energy(sigma->0) = -90.48051175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8571167E-01 (-0.1356965E-01) number of electron 50.0000077 magnetization augmentation part 2.0461915 magnetization Broyden mixing: rms(total) = 0.42896E-01 rms(broyden)= 0.42873E-01 rms(prec ) = 0.84583E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5337 2.4001 1.1036 1.1036 1.5274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.75863001 -Hartree energ DENC = -2792.88334011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.88764092 PAW double counting = 5708.63843794 -5647.20593982 entropy T*S EENTRO = 0.02180810 eigenvalues EBANDS = -577.23985823 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38746998 eV energy without entropy = -90.40927808 energy(sigma->0) = -90.39473934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4853926E-02 (-0.4853527E-02) number of electron 50.0000077 magnetization augmentation part 2.0354895 magnetization Broyden mixing: rms(total) = 0.32867E-01 rms(broyden)= 0.32852E-01 rms(prec ) = 0.54596E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5307 2.2441 2.2441 0.9218 1.1218 1.1218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.75863001 -Hartree energ DENC = -2801.62608092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26337878 PAW double counting = 5747.31381415 -5685.89598083 entropy T*S EENTRO = 0.02147039 eigenvalues EBANDS = -568.85299882 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38261605 eV energy without entropy = -90.40408644 energy(sigma->0) = -90.38977285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3683153E-02 (-0.7633308E-03) number of electron 50.0000077 magnetization augmentation part 2.0386461 magnetization Broyden mixing: rms(total) = 0.11779E-01 rms(broyden)= 0.11776E-01 rms(prec ) = 0.31172E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5421 2.6563 2.0622 1.0717 1.0717 1.1954 1.1954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.75863001 -Hartree energ DENC = -2802.10879800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18786349 PAW double counting = 5690.84548664 -5629.39324195 entropy T*S EENTRO = 0.02152404 eigenvalues EBANDS = -568.33291463 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38629921 eV energy without entropy = -90.40782324 energy(sigma->0) = -90.39347388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2993619E-02 (-0.6426609E-03) number of electron 50.0000077 magnetization augmentation part 2.0422131 magnetization Broyden mixing: rms(total) = 0.13266E-01 rms(broyden)= 0.13258E-01 rms(prec ) = 0.23710E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5153 2.6391 2.6391 0.9774 1.1442 1.1442 1.0316 1.0316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.75863001 -Hartree energ DENC = -2804.59096261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26425474 PAW double counting = 5691.69803530 -5630.23456841 entropy T*S EENTRO = 0.02131261 eigenvalues EBANDS = -565.94114566 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38929282 eV energy without entropy = -90.41060543 energy(sigma->0) = -90.39639703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.2720377E-02 (-0.1879570E-03) number of electron 50.0000077 magnetization augmentation part 2.0402121 magnetization Broyden mixing: rms(total) = 0.82082E-02 rms(broyden)= 0.82061E-02 rms(prec ) = 0.15070E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6407 3.3424 2.5319 2.0536 0.9317 1.0783 1.0783 1.0548 1.0548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.75863001 -Hartree energ DENC = -2805.64481121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26210768 PAW double counting = 5675.89027625 -5614.42439888 entropy T*S EENTRO = 0.02125388 eigenvalues EBANDS = -564.89022213 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39201320 eV energy without entropy = -90.41326708 energy(sigma->0) = -90.39909783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3099247E-02 (-0.1282284E-03) number of electron 50.0000077 magnetization augmentation part 2.0389325 magnetization Broyden mixing: rms(total) = 0.68982E-02 rms(broyden)= 0.68960E-02 rms(prec ) = 0.10141E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6984 4.2396 2.4539 2.4539 1.1581 1.1581 1.0625 0.8851 0.9372 0.9372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.75863001 -Hartree energ DENC = -2807.13400055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30426192 PAW double counting = 5687.46213329 -5625.99632690 entropy T*S EENTRO = 0.02114451 eigenvalues EBANDS = -563.44610592 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39511245 eV energy without entropy = -90.41625696 energy(sigma->0) = -90.40216062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.1829517E-02 (-0.3280827E-04) number of electron 50.0000077 magnetization augmentation part 2.0382424 magnetization Broyden mixing: rms(total) = 0.49967E-02 rms(broyden)= 0.49960E-02 rms(prec ) = 0.72175E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7902 5.1757 2.6670 2.3999 1.4912 1.0522 1.0522 1.0804 1.0804 0.9517 0.9517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.75863001 -Hartree energ DENC = -2807.62096969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31564700 PAW double counting = 5689.03507028 -5627.57116165 entropy T*S EENTRO = 0.02109210 eigenvalues EBANDS = -562.97040121 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39694197 eV energy without entropy = -90.41803406 energy(sigma->0) = -90.40397266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1433552E-02 (-0.9876092E-04) number of electron 50.0000077 magnetization augmentation part 2.0405679 magnetization Broyden mixing: rms(total) = 0.40607E-02 rms(broyden)= 0.40555E-02 rms(prec ) = 0.55160E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8258 5.8527 2.7793 2.5561 1.7546 1.0180 1.0180 1.1277 1.1277 0.9778 0.9778 0.8940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.75863001 -Hartree energ DENC = -2807.45380541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29464214 PAW double counting = 5681.68520345 -5620.21653885 entropy T*S EENTRO = 0.02111566 eigenvalues EBANDS = -563.12277372 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39837552 eV energy without entropy = -90.41949118 energy(sigma->0) = -90.40541407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.5903115E-03 (-0.1430892E-04) number of electron 50.0000077 magnetization augmentation part 2.0401598 magnetization Broyden mixing: rms(total) = 0.24941E-02 rms(broyden)= 0.24939E-02 rms(prec ) = 0.31569E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8046 6.0995 2.8478 2.1986 2.1986 1.0473 1.0473 1.1593 1.1593 1.0246 1.0246 0.9272 0.9210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.75863001 -Hartree energ DENC = -2807.54934200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29717023 PAW double counting = 5684.28928909 -5622.82233696 entropy T*S EENTRO = 0.02112543 eigenvalues EBANDS = -563.02865284 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39896583 eV energy without entropy = -90.42009126 energy(sigma->0) = -90.40600764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2968806E-03 (-0.8272323E-05) number of electron 50.0000077 magnetization augmentation part 2.0399331 magnetization Broyden mixing: rms(total) = 0.75484E-03 rms(broyden)= 0.75331E-03 rms(prec ) = 0.11802E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9389 7.0737 3.5634 2.5579 2.2442 1.4871 1.0565 1.0565 1.1403 1.1403 1.0382 1.0382 0.9044 0.9044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.75863001 -Hartree energ DENC = -2807.50372118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29389119 PAW double counting = 5685.13760749 -5623.67035108 entropy T*S EENTRO = 0.02109797 eigenvalues EBANDS = -563.07156831 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39926271 eV energy without entropy = -90.42036068 energy(sigma->0) = -90.40629537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 585 total energy-change (2. order) :-0.1952276E-03 (-0.3493320E-05) number of electron 50.0000077 magnetization augmentation part 2.0396034 magnetization Broyden mixing: rms(total) = 0.69079E-03 rms(broyden)= 0.68999E-03 rms(prec ) = 0.91163E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9088 7.2599 3.9007 2.5902 2.1993 1.6053 1.0612 1.0612 1.0814 1.0814 1.1115 1.1115 0.9661 0.8864 0.8073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.75863001 -Hartree energ DENC = -2807.54633997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29632297 PAW double counting = 5687.45789069 -5625.99128768 entropy T*S EENTRO = 0.02108681 eigenvalues EBANDS = -563.03091196 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39945794 eV energy without entropy = -90.42054474 energy(sigma->0) = -90.40648687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3624159E-04 (-0.3360434E-06) number of electron 50.0000077 magnetization augmentation part 2.0395971 magnetization Broyden mixing: rms(total) = 0.55509E-03 rms(broyden)= 0.55505E-03 rms(prec ) = 0.71706E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9500 7.4277 4.0617 2.5303 2.5303 1.9379 1.0743 1.0743 1.3956 1.1673 1.1673 1.1159 1.1159 0.9143 0.8686 0.8686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.75863001 -Hartree energ DENC = -2807.53636620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29584046 PAW double counting = 5686.91784416 -5625.45109679 entropy T*S EENTRO = 0.02109819 eigenvalues EBANDS = -563.04059520 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39949418 eV energy without entropy = -90.42059237 energy(sigma->0) = -90.40652691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 425 total energy-change (2. order) :-0.5531423E-04 (-0.1410305E-05) number of electron 50.0000077 magnetization augmentation part 2.0396811 magnetization Broyden mixing: rms(total) = 0.30572E-03 rms(broyden)= 0.30532E-03 rms(prec ) = 0.39421E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9677 7.6860 4.4603 2.8004 2.8004 2.0720 1.6180 1.0703 1.0703 1.0381 1.0381 1.1060 1.1060 0.9232 0.9232 0.8852 0.8852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.75863001 -Hartree energ DENC = -2807.51261678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29495268 PAW double counting = 5685.65692035 -5624.18987097 entropy T*S EENTRO = 0.02110869 eigenvalues EBANDS = -563.06382467 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39954949 eV energy without entropy = -90.42065818 energy(sigma->0) = -90.40658572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5732186E-05 (-0.3133908E-06) number of electron 50.0000077 magnetization augmentation part 2.0396811 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.75863001 -Hartree energ DENC = -2807.51377499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29503287 PAW double counting = 5685.68809663 -5624.22103328 entropy T*S EENTRO = 0.02109785 eigenvalues EBANDS = -563.06275551 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39955523 eV energy without entropy = -90.42065308 energy(sigma->0) = -90.40658784 -------------------------------------------------------------------------------------------------------- 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 -79.7070 2 -79.6982 3 -79.6052 4 -79.6425 5 -93.1290 6 -93.1447 7 -92.9653 8 -92.8403 9 -39.6674 10 -39.6467 11 -39.6311 12 -39.6309 13 -39.5450 14 -39.5909 15 -39.8072 16 -39.8309 17 -39.8668 18 -44.0229 E-fermi : -5.8123 XC(G=0): -2.6748 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1891 2.00000 2 -24.0014 2.00000 3 -23.6596 2.00000 4 -23.3308 2.00000 5 -14.0934 2.00000 6 -13.3481 2.00000 7 -12.6613 2.00000 8 -11.6226 2.00000 9 -10.5635 2.00000 10 -9.7155 2.00000 11 -9.4537 2.00000 12 -9.2471 2.00000 13 -9.0093 2.00000 14 -8.6125 2.00000 15 -8.4437 2.00000 16 -8.1881 2.00000 17 -7.9451 2.00000 18 -7.6502 2.00000 19 -7.1463 2.00000 20 -6.8108 2.00000 21 -6.7194 2.00000 22 -6.5462 2.00000 23 -6.4456 2.00007 24 -6.1500 2.03809 25 -5.9639 1.95699 26 -0.1011 0.00000 27 0.0825 0.00000 28 0.5154 0.00000 29 0.5989 0.00000 30 0.7018 0.00000 31 1.1028 0.00000 32 1.3981 0.00000 33 1.4864 0.00000 34 1.5445 0.00000 35 1.7100 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1896 2.00000 2 -24.0020 2.00000 3 -23.6602 2.00000 4 -23.3313 2.00000 5 -14.0936 2.00000 6 -13.3485 2.00000 7 -12.6618 2.00000 8 -11.6230 2.00000 9 -10.5631 2.00000 10 -9.7153 2.00000 11 -9.4563 2.00000 12 -9.2473 2.00000 13 -9.0089 2.00000 14 -8.6131 2.00000 15 -8.4439 2.00000 16 -8.1875 2.00000 17 -7.9459 2.00000 18 -7.6511 2.00000 19 -7.1488 2.00000 20 -6.8122 2.00000 21 -6.7200 2.00000 22 -6.5468 2.00000 23 -6.4485 2.00007 24 -6.1432 2.04113 25 -5.9706 1.97572 26 -0.0593 0.00000 27 0.1503 0.00000 28 0.5462 0.00000 29 0.6293 0.00000 30 0.7500 0.00000 31 0.8703 0.00000 32 1.2442 0.00000 33 1.4283 0.00000 34 1.6222 0.00000 35 1.7189 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 ----------------------------------------------------------------------------------------------- -.384E+02 0.157E+03 0.521E+02 0.396E+02 -.170E+03 -.582E+02 -.125E+01 0.129E+02 0.619E+01 0.208E-03 -.238E-03 0.593E-03 -.117E+02 -.411E+02 0.125E+03 -.467E+01 0.369E+02 -.135E+03 0.165E+02 0.414E+01 0.105E+02 0.104E-02 0.417E-03 0.440E-03 0.163E+02 0.707E+02 -.163E+03 -.581E+01 -.760E+02 0.179E+03 -.105E+02 0.532E+01 -.167E+02 0.136E-03 -.629E-03 0.511E-03 0.106E+03 -.145E+03 0.516E+02 -.137E+03 0.143E+03 -.724E+02 0.309E+02 0.221E+01 0.208E+02 -.831E-03 0.777E-03 -.284E-03 0.936E+02 0.145E+03 -.703E+00 -.963E+02 -.147E+03 0.468E+00 0.279E+01 0.243E+01 0.238E+00 -.852E-03 -.104E-03 0.122E-02 -.155E+03 0.626E+02 0.313E+02 0.159E+03 -.633E+02 -.313E+02 -.387E+01 0.719E+00 0.115E-01 0.139E-02 -.613E-03 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--------------------------------------------------- free energy TOTEN = -90.3995552251 eV energy without entropy= -90.4206530764 energy(sigma->0) = -90.40658784 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.981 0.004 4.218 2 1.235 2.971 0.005 4.211 3 1.238 2.967 0.005 4.210 4 1.244 2.948 0.010 4.202 5 0.670 0.952 0.304 1.926 6 0.669 0.954 0.308 1.930 7 0.674 0.957 0.296 1.928 8 0.688 0.983 0.204 1.874 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.152 12 0.151 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 0.152 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.72 1.14 26.03 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 156.542 User time (sec): 155.686 System time (sec): 0.856 Elapsed time (sec): 156.634 Maximum memory used (kb): 884916. Average memory used (kb): N/A Minor page faults: 165761 Major page faults: 0 Voluntary context switches: 2871