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 07:27:53 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 0.463 0.258 0.479- 6 1.64 5 1.64 2 0.556 0.478 0.350- 6 1.64 8 1.65 3 0.323 0.372 0.680- 5 1.64 7 1.65 4 0.270 0.636 0.625- 18 0.97 7 1.66 5 0.327 0.250 0.570- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.596 0.338 0.426- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.254 0.512 0.733- 13 1.49 14 1.49 3 1.65 4 1.66 8 0.540 0.641 0.360- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.330 0.121 0.645- 5 1.49 10 0.209 0.259 0.479- 5 1.49 11 0.665 0.250 0.327- 6 1.49 12 0.684 0.370 0.543- 6 1.49 13 0.107 0.494 0.749- 7 1.49 14 0.323 0.544 0.862- 7 1.49 15 0.405 0.680 0.310- 8 1.49 16 0.646 0.707 0.279- 8 1.49 17 0.553 0.686 0.502- 8 1.50 18 0.358 0.676 0.613- 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) 0.463168860 0.258216820 0.478672460 0.555620060 0.477547060 0.349783910 0.322547930 0.372063930 0.679919670 0.270204360 0.636251250 0.624928360 0.326956250 0.249899980 0.570162000 0.596411160 0.337905880 0.426132190 0.254152860 0.512204470 0.733453880 0.540020950 0.641158620 0.359545850 0.330396520 0.120888620 0.644534250 0.209145980 0.259355120 0.479001930 0.664693080 0.250327140 0.327146460 0.683592420 0.370088170 0.543182530 0.107319560 0.493919380 0.749170860 0.322841330 0.544095850 0.861929110 0.405004740 0.679894850 0.309545470 0.646403590 0.706927610 0.278555040 0.553347110 0.685817340 0.502343890 0.358259150 0.675955680 0.613050030 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) 0.46316886 0.25821682 0.47867246 0.55562006 0.47754706 0.34978391 0.32254793 0.37206393 0.67991967 0.27020436 0.63625125 0.62492836 0.32695625 0.24989998 0.57016200 0.59641116 0.33790588 0.42613219 0.25415286 0.51220447 0.73345388 0.54002095 0.64115862 0.35954585 0.33039652 0.12088862 0.64453425 0.20914598 0.25935512 0.47900193 0.66469308 0.25032714 0.32714646 0.68359242 0.37008817 0.54318253 0.10731956 0.49391938 0.74917086 0.32284133 0.54409585 0.86192911 0.40500474 0.67989485 0.30954547 0.64640359 0.70692761 0.27855504 0.55334711 0.68581734 0.50234389 0.35825915 0.67595568 0.61305003 position of ions in cartesian coordinates (Angst): 4.63168860 2.58216820 4.78672460 5.55620060 4.77547060 3.49783910 3.22547930 3.72063930 6.79919670 2.70204360 6.36251250 6.24928360 3.26956250 2.49899980 5.70162000 5.96411160 3.37905880 4.26132190 2.54152860 5.12204470 7.33453880 5.40020950 6.41158620 3.59545850 3.30396520 1.20888620 6.44534250 2.09145980 2.59355120 4.79001930 6.64693080 2.50327140 3.27146460 6.83592420 3.70088170 5.43182530 1.07319560 4.93919380 7.49170860 3.22841330 5.44095850 8.61929110 4.05004740 6.79894850 3.09545470 6.46403590 7.06927610 2.78555040 5.53347110 6.85817340 5.02343890 3.58259150 6.75955680 6.13050030 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1338 Maximum index for augmentation-charges 4048 (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) : 0.3650029E+03 (-0.1429467E+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 = 831.26202153 -Hartree energ DENC = -2626.72924531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79996814 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00182244 eigenvalues EBANDS = -272.05651003 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.00287476 eV energy without entropy = 365.00105231 energy(sigma->0) = 365.00226728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3617924E+03 (-0.3486862E+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 = 831.26202153 -Hartree energ DENC = -2626.72924531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79996814 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00251346 eigenvalues EBANDS = -633.84962387 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.21045193 eV energy without entropy = 3.20793848 energy(sigma->0) = 3.20961411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.9869472E+02 (-0.9834988E+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 = 831.26202153 -Hartree energ DENC = -2626.72924531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79996814 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02104240 eigenvalues EBANDS = -732.56287209 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.48426735 eV energy without entropy = -95.50530975 energy(sigma->0) = -95.49128148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4709611E+01 (-0.4697230E+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 = 831.26202153 -Hartree energ DENC = -2626.72924531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79996814 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03069478 eigenvalues EBANDS = -737.28213509 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.19387797 eV energy without entropy = -100.22457275 energy(sigma->0) = -100.20410956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9353341E-01 (-0.9348633E-01) number of electron 50.0000015 magnetization augmentation part 2.6705996 magnetization Broyden mixing: rms(total) = 0.22144E+01 rms(broyden)= 0.22134E+01 rms(prec ) = 0.27249E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 831.26202153 -Hartree energ DENC = -2626.72924531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79996814 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03026877 eigenvalues EBANDS = -737.37524249 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28741137 eV energy without entropy = -100.31768014 energy(sigma->0) = -100.29750096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8603233E+01 (-0.3103593E+01) number of electron 50.0000012 magnetization augmentation part 2.1059566 magnetization Broyden mixing: rms(total) = 0.11635E+01 rms(broyden)= 0.11631E+01 rms(prec ) = 0.12954E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1636 1.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 831.26202153 -Hartree energ DENC = -2729.58783876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.56102327 PAW double counting = 3095.11641729 -3033.52292370 entropy T*S EENTRO = 0.02302957 eigenvalues EBANDS = -631.17105892 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68417853 eV energy without entropy = -91.70720810 energy(sigma->0) = -91.69185505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7945485E+00 (-0.1823974E+00) number of electron 50.0000012 magnetization augmentation part 2.0198113 magnetization Broyden mixing: rms(total) = 0.48374E+00 rms(broyden)= 0.48368E+00 rms(prec ) = 0.58905E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2606 1.1427 1.3785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 831.26202153 -Hartree energ DENC = -2755.37595575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.62700636 PAW double counting = 4699.65265442 -4638.16184695 entropy T*S EENTRO = 0.02095363 eigenvalues EBANDS = -606.54961448 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88963005 eV energy without entropy = -90.91058368 energy(sigma->0) = -90.89661460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3756111E+00 (-0.5511983E-01) number of electron 50.0000012 magnetization augmentation part 2.0431231 magnetization Broyden mixing: rms(total) = 0.16780E+00 rms(broyden)= 0.16778E+00 rms(prec ) = 0.22731E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4680 2.2041 1.1000 1.1000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 831.26202153 -Hartree energ DENC = -2770.15347679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.85959867 PAW double counting = 5406.33105557 -5344.83935392 entropy T*S EENTRO = 0.01949609 eigenvalues EBANDS = -592.62851124 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51401891 eV energy without entropy = -90.53351500 energy(sigma->0) = -90.52051760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8349822E-01 (-0.1334288E-01) number of electron 50.0000012 magnetization augmentation part 2.0461081 magnetization Broyden mixing: rms(total) = 0.42233E-01 rms(broyden)= 0.42211E-01 rms(prec ) = 0.83375E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5347 2.3943 1.1055 1.1055 1.5334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 831.26202153 -Hartree energ DENC = -2786.04301409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.89163073 PAW double counting = 5712.06540117 -5650.62927916 entropy T*S EENTRO = 0.01878270 eigenvalues EBANDS = -577.63121476 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43052068 eV energy without entropy = -90.44930339 energy(sigma->0) = -90.43678158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4635045E-02 (-0.4670192E-02) number of electron 50.0000012 magnetization augmentation part 2.0350875 magnetization Broyden mixing: rms(total) = 0.31968E-01 rms(broyden)= 0.31954E-01 rms(prec ) = 0.53438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5494 2.2930 2.2930 0.9178 1.1216 1.1216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 831.26202153 -Hartree energ DENC = -2794.79324109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26564437 PAW double counting = 5748.43826944 -5687.01651720 entropy T*S EENTRO = 0.01827242 eigenvalues EBANDS = -569.23548630 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42588564 eV energy without entropy = -90.44415806 energy(sigma->0) = -90.43197645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3988765E-02 (-0.7164006E-03) number of electron 50.0000012 magnetization augmentation part 2.0380613 magnetization Broyden mixing: rms(total) = 0.12649E-01 rms(broyden)= 0.12647E-01 rms(prec ) = 0.30904E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5512 2.6717 1.9401 1.0144 1.2179 1.2315 1.2315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 831.26202153 -Hartree energ DENC = -2795.46552413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19931924 PAW double counting = 5692.27392864 -5630.81797183 entropy T*S EENTRO = 0.01798216 eigenvalues EBANDS = -568.53478121 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42987440 eV energy without entropy = -90.44785656 energy(sigma->0) = -90.43586846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3566593E-02 (-0.6965756E-03) number of electron 50.0000012 magnetization augmentation part 2.0424857 magnetization Broyden mixing: rms(total) = 0.13518E-01 rms(broyden)= 0.13508E-01 rms(prec ) = 0.23278E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5078 2.6020 2.6020 0.9533 1.1191 1.1191 1.0798 1.0798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 831.26202153 -Hartree energ DENC = -2797.84732061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27176520 PAW double counting = 5692.77809316 -5631.31008849 entropy T*S EENTRO = 0.01761801 eigenvalues EBANDS = -566.24068099 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43344100 eV energy without entropy = -90.45105901 energy(sigma->0) = -90.43931367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.2386499E-02 (-0.1708144E-03) number of electron 50.0000012 magnetization augmentation part 2.0404770 magnetization Broyden mixing: rms(total) = 0.74911E-02 rms(broyden)= 0.74893E-02 rms(prec ) = 0.14517E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6325 3.2445 2.5920 1.9415 0.9231 1.0848 1.0848 1.0948 1.0948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 831.26202153 -Hartree energ DENC = -2798.76853539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26711043 PAW double counting = 5677.56486716 -5616.09632757 entropy T*S EENTRO = 0.01759221 eigenvalues EBANDS = -565.31770706 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43582750 eV energy without entropy = -90.45341970 energy(sigma->0) = -90.44169156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3112856E-02 (-0.1416751E-03) number of electron 50.0000012 magnetization augmentation part 2.0391003 magnetization Broyden mixing: rms(total) = 0.66075E-02 rms(broyden)= 0.66043E-02 rms(prec ) = 0.98732E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7034 4.3482 2.4177 2.4177 1.1420 1.1420 1.0631 0.8872 0.9563 0.9563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 831.26202153 -Hartree energ DENC = -2800.15759992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29993972 PAW double counting = 5685.94659057 -5624.47827003 entropy T*S EENTRO = 0.01744029 eigenvalues EBANDS = -563.96421370 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43894035 eV energy without entropy = -90.45638064 energy(sigma->0) = -90.44475378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1763646E-02 (-0.3316690E-04) number of electron 50.0000012 magnetization augmentation part 2.0381226 magnetization Broyden mixing: rms(total) = 0.53869E-02 rms(broyden)= 0.53860E-02 rms(prec ) = 0.76518E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7399 4.9568 2.5741 2.4423 1.0663 1.0663 1.2812 1.0758 1.0758 0.9299 0.9299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 831.26202153 -Hartree energ DENC = -2800.69562729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31597973 PAW double counting = 5690.77285435 -5629.30719260 entropy T*S EENTRO = 0.01734149 eigenvalues EBANDS = -563.44123240 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44070400 eV energy without entropy = -90.45804548 energy(sigma->0) = -90.44648449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1376664E-02 (-0.9779056E-04) number of electron 50.0000012 magnetization augmentation part 2.0403112 magnetization Broyden mixing: rms(total) = 0.35093E-02 rms(broyden)= 0.35036E-02 rms(prec ) = 0.49561E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8543 6.0048 2.9136 2.5617 1.8233 1.0178 1.0178 1.1193 1.1193 0.9761 0.9761 0.8671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 831.26202153 -Hartree energ DENC = -2800.60275512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30032508 PAW double counting = 5684.60005688 -5623.12982582 entropy T*S EENTRO = 0.01731783 eigenvalues EBANDS = -563.52437224 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44208066 eV energy without entropy = -90.45939850 energy(sigma->0) = -90.44785327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.7966518E-03 (-0.1311170E-04) number of electron 50.0000012 magnetization augmentation part 2.0403480 magnetization Broyden mixing: rms(total) = 0.32033E-02 rms(broyden)= 0.32031E-02 rms(prec ) = 0.40124E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8817 6.5271 3.0997 2.3440 2.3440 1.0351 1.0351 1.1386 1.1386 1.0099 1.0099 1.0104 0.8885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 831.26202153 -Hartree energ DENC = -2800.64252443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29793273 PAW double counting = 5685.35543510 -5623.88558344 entropy T*S EENTRO = 0.01733376 eigenvalues EBANDS = -563.48264377 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44287731 eV energy without entropy = -90.46021108 energy(sigma->0) = -90.44865523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3248273E-03 (-0.1032888E-04) number of electron 50.0000012 magnetization augmentation part 2.0401584 magnetization Broyden mixing: rms(total) = 0.13757E-02 rms(broyden)= 0.13746E-02 rms(prec ) = 0.17759E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9366 6.9378 3.5595 2.4425 2.4425 1.6871 1.0592 1.0592 1.1295 1.1295 0.9861 0.9861 0.8788 0.8788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 831.26202153 -Hartree energ DENC = -2800.60225171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29446581 PAW double counting = 5686.35485768 -5624.88445625 entropy T*S EENTRO = 0.01732009 eigenvalues EBANDS = -563.52031050 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44320214 eV energy without entropy = -90.46052224 energy(sigma->0) = -90.44897551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1501250E-03 (-0.6001918E-05) number of electron 50.0000012 magnetization augmentation part 2.0395184 magnetization Broyden mixing: rms(total) = 0.90023E-03 rms(broyden)= 0.89901E-03 rms(prec ) = 0.11156E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9300 7.2260 3.9985 2.6560 2.1880 1.8418 1.0445 1.0445 1.1140 1.1140 1.0845 1.0845 0.9807 0.8422 0.8009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 831.26202153 -Hartree energ DENC = -2800.65664039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29848917 PAW double counting = 5689.32352442 -5627.85413722 entropy T*S EENTRO = 0.01731036 eigenvalues EBANDS = -563.46907133 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44335227 eV energy without entropy = -90.46066263 energy(sigma->0) = -90.44912239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3306757E-04 (-0.3755526E-06) number of electron 50.0000012 magnetization augmentation part 2.0394990 magnetization Broyden mixing: rms(total) = 0.93269E-03 rms(broyden)= 0.93261E-03 rms(prec ) = 0.11390E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9714 7.5868 4.1497 2.4774 2.3901 2.3901 1.0753 1.0753 1.3461 1.1230 1.1230 1.1016 1.1016 0.9356 0.8475 0.8475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 831.26202153 -Hartree energ DENC = -2800.65639788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29863347 PAW double counting = 5689.07605742 -5627.60680453 entropy T*S EENTRO = 0.01732128 eigenvalues EBANDS = -563.46936782 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44338533 eV energy without entropy = -90.46070662 energy(sigma->0) = -90.44915909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.3983117E-04 (-0.8703704E-06) number of electron 50.0000012 magnetization augmentation part 2.0395285 magnetization Broyden mixing: rms(total) = 0.53662E-03 rms(broyden)= 0.53649E-03 rms(prec ) = 0.68409E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9278 7.6062 4.3180 2.7969 2.7969 2.1138 1.4603 1.0691 1.0691 1.0529 1.0529 1.1033 1.1033 0.9245 0.8237 0.8237 0.7296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 831.26202153 -Hartree energ DENC = -2800.64232478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29818443 PAW double counting = 5687.67406303 -5626.20482165 entropy T*S EENTRO = 0.01732737 eigenvalues EBANDS = -563.48302628 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44342516 eV energy without entropy = -90.46075254 energy(sigma->0) = -90.44920096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.5560785E-05 (-0.6290279E-06) number of electron 50.0000012 magnetization augmentation part 2.0395285 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 831.26202153 -Hartree energ DENC = -2800.63078201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29749182 PAW double counting = 5687.38794519 -5625.91848415 entropy T*S EENTRO = 0.01731900 eigenvalues EBANDS = -563.49409330 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44343073 eV energy without entropy = -90.46074972 energy(sigma->0) = -90.44920372 -------------------------------------------------------------------------------------------------------- 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 -79.6891 2 -79.7291 3 -79.6481 4 -79.6032 5 -93.1306 6 -93.1337 7 -92.9763 8 -92.9011 9 -39.6532 10 -39.6394 11 -39.6516 12 -39.6317 13 -39.6187 14 -39.5716 15 -39.7844 16 -39.8413 17 -39.9561 18 -43.8656 E-fermi : -5.8179 XC(G=0): -2.6617 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1811 2.00000 2 -23.9986 2.00000 3 -23.6676 2.00000 4 -23.3360 2.00000 5 -14.1098 2.00000 6 -13.3809 2.00000 7 -12.6346 2.00000 8 -11.5952 2.00000 9 -10.5989 2.00000 10 -9.7120 2.00000 11 -9.4545 2.00000 12 -9.2449 2.00000 13 -9.0423 2.00000 14 -8.6040 2.00000 15 -8.4545 2.00000 16 -8.2092 2.00000 17 -7.9262 2.00000 18 -7.7503 2.00000 19 -7.1416 2.00000 20 -6.8675 2.00000 21 -6.7369 2.00000 22 -6.5621 2.00000 23 -6.3357 2.00154 24 -6.2124 2.01747 25 -5.9781 1.98067 26 -0.0256 0.00000 27 0.0315 0.00000 28 0.5293 0.00000 29 0.6601 0.00000 30 0.7054 0.00000 31 1.0784 0.00000 32 1.3665 0.00000 33 1.4966 0.00000 34 1.6320 0.00000 35 1.6364 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1817 2.00000 2 -23.9992 2.00000 3 -23.6680 2.00000 4 -23.3364 2.00000 5 -14.1100 2.00000 6 -13.3812 2.00000 7 -12.6352 2.00000 8 -11.5955 2.00000 9 -10.5984 2.00000 10 -9.7117 2.00000 11 -9.4572 2.00000 12 -9.2452 2.00000 13 -9.0421 2.00000 14 -8.6043 2.00000 15 -8.4546 2.00000 16 -8.2088 2.00000 17 -7.9273 2.00000 18 -7.7510 2.00000 19 -7.1439 2.00000 20 -6.8693 2.00000 21 -6.7375 2.00000 22 -6.5632 2.00000 23 -6.3384 2.00145 24 -6.2062 2.01922 25 -5.9840 1.99480 26 0.0147 0.00000 27 0.1135 0.00000 28 0.5763 0.00000 29 0.6693 0.00000 30 0.7638 0.00000 31 0.9254 0.00000 32 1.2240 0.00000 33 1.4288 0.00000 34 1.6293 0.00000 35 1.6830 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1816 2.00000 2 -23.9991 2.00000 3 -23.6680 2.00000 4 -23.3364 2.00000 5 -14.1097 2.00000 6 -13.3810 2.00000 7 -12.6361 2.00000 8 -11.5958 2.00000 9 -10.5968 2.00000 10 -9.7127 2.00000 11 -9.4553 2.00000 12 -9.2458 2.00000 13 -9.0421 2.00000 14 -8.6026 2.00000 15 -8.4581 2.00000 16 -8.2111 2.00000 17 -7.9304 2.00000 18 -7.7503 2.00000 19 -7.1407 2.00000 20 -6.8698 2.00000 21 -6.7416 2.00000 22 -6.5613 2.00000 23 -6.3321 2.00168 24 -6.2132 2.01725 25 -5.9731 1.96743 26 -0.0066 0.00000 27 0.0711 0.00000 28 0.4963 0.00000 29 0.6465 0.00000 30 0.9597 0.00000 31 0.9628 0.00000 32 1.0632 0.00000 33 1.4064 0.00000 34 1.5709 0.00000 35 1.6958 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.1816 2.00000 2 -23.9992 2.00000 3 -23.6681 2.00000 4 -23.3363 2.00000 5 -14.1101 2.00000 6 -13.3809 2.00000 7 -12.6352 2.00000 8 -11.5960 2.00000 9 -10.5987 2.00000 10 -9.7126 2.00000 11 -9.4557 2.00000 12 -9.2469 2.00000 13 -9.0405 2.00000 14 -8.6027 2.00000 15 -8.4552 2.00000 16 -8.2107 2.00000 17 -7.9276 2.00000 18 -7.7507 2.00000 19 -7.1436 2.00000 20 -6.8657 2.00000 21 -6.7380 2.00000 22 -6.5615 2.00000 23 -6.3389 2.00143 24 -6.2140 2.01702 25 -5.9786 1.98195 26 0.0087 0.00000 27 0.1349 0.00000 28 0.4700 0.00000 29 0.6578 0.00000 30 0.7772 0.00000 31 1.0028 0.00000 32 1.1452 0.00000 33 1.4073 0.00000 34 1.6004 0.00000 35 1.6709 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.1816 2.00000 2 -23.9991 2.00000 3 -23.6681 2.00000 4 -23.3364 2.00000 5 -14.1097 2.00000 6 -13.3810 2.00000 7 -12.6362 2.00000 8 -11.5957 2.00000 9 -10.5961 2.00000 10 -9.7121 2.00000 11 -9.4574 2.00000 12 -9.2457 2.00000 13 -9.0413 2.00000 14 -8.6026 2.00000 15 -8.4579 2.00000 16 -8.2104 2.00000 17 -7.9307 2.00000 18 -7.7503 2.00000 19 -7.1425 2.00000 20 -6.8705 2.00000 21 -6.7411 2.00000 22 -6.5616 2.00000 23 -6.3341 2.00160 24 -6.2064 2.01917 25 -5.9779 1.98003 26 0.0323 0.00000 27 0.1179 0.00000 28 0.5804 0.00000 29 0.7128 0.00000 30 0.8416 0.00000 31 1.0274 0.00000 32 1.1950 0.00000 33 1.2643 0.00000 34 1.4534 0.00000 35 1.5273 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.1816 2.00000 2 -23.9991 2.00000 3 -23.6681 2.00000 4 -23.3363 2.00000 5 -14.1098 2.00000 6 -13.3807 2.00000 7 -12.6363 2.00000 8 -11.5959 2.00000 9 -10.5963 2.00000 10 -9.7129 2.00000 11 -9.4559 2.00000 12 -9.2476 2.00000 13 -9.0398 2.00000 14 -8.6009 2.00000 15 -8.4583 2.00000 16 -8.2122 2.00000 17 -7.9311 2.00000 18 -7.7501 2.00000 19 -7.1419 2.00000 20 -6.8668 2.00000 21 -6.7418 2.00000 22 -6.5599 2.00000 23 -6.3349 2.00157 24 -6.2142 2.01697 25 -5.9727 1.96621 26 0.0313 0.00000 27 0.1364 0.00000 28 0.5252 0.00000 29 0.6700 0.00000 30 0.8108 0.00000 31 0.9988 0.00000 32 1.1082 0.00000 33 1.2960 0.00000 34 1.4417 0.00000 35 1.7672 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.1814 2.00000 2 -23.9991 2.00000 3 -23.6680 2.00000 4 -23.3365 2.00000 5 -14.1101 2.00000 6 -13.3809 2.00000 7 -12.6353 2.00000 8 -11.5957 2.00000 9 -10.5980 2.00000 10 -9.7119 2.00000 11 -9.4577 2.00000 12 -9.2468 2.00000 13 -9.0398 2.00000 14 -8.6026 2.00000 15 -8.4549 2.00000 16 -8.2099 2.00000 17 -7.9280 2.00000 18 -7.7511 2.00000 19 -7.1453 2.00000 20 -6.8664 2.00000 21 -6.7375 2.00000 22 -6.5618 2.00000 23 -6.3408 2.00137 24 -6.2072 2.01895 25 -5.9835 1.99362 26 0.0265 0.00000 27 0.2118 0.00000 28 0.6111 0.00000 29 0.6533 0.00000 30 0.7995 0.00000 31 0.9858 0.00000 32 1.1797 0.00000 33 1.2645 0.00000 34 1.3818 0.00000 35 1.5763 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.1813 2.00000 2 -23.9987 2.00000 3 -23.6675 2.00000 4 -23.3360 2.00000 5 -14.1096 2.00000 6 -13.3805 2.00000 7 -12.6361 2.00000 8 -11.5953 2.00000 9 -10.5954 2.00000 10 -9.7119 2.00000 11 -9.4578 2.00000 12 -9.2470 2.00000 13 -9.0387 2.00000 14 -8.6005 2.00000 15 -8.4577 2.00000 16 -8.2110 2.00000 17 -7.9310 2.00000 18 -7.7496 2.00000 19 -7.1432 2.00000 20 -6.8670 2.00000 21 -6.7410 2.00000 22 -6.5597 2.00000 23 -6.3361 2.00153 24 -6.2068 2.01904 25 -5.9771 1.97801 26 0.0635 0.00000 27 0.1843 0.00000 28 0.5738 0.00000 29 0.6642 0.00000 30 0.9460 0.00000 31 1.0798 0.00000 32 1.1304 0.00000 33 1.2786 0.00000 34 1.4071 0.00000 35 1.5093 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.681 -16.764 -0.035 -0.019 0.001 0.044 0.023 -0.001 -16.764 20.570 0.044 0.024 -0.001 -0.056 -0.030 0.001 -0.035 0.044 -10.243 0.017 -0.040 12.653 -0.023 0.053 -0.019 0.024 0.017 -10.256 0.066 -0.023 12.670 -0.089 0.001 -0.001 -0.040 0.066 -10.343 0.053 -0.089 12.786 0.044 -0.056 12.653 -0.023 0.053 -15.548 0.031 -0.072 0.023 -0.030 -0.023 12.670 -0.089 0.031 -15.571 0.119 -0.001 0.001 0.053 -0.089 12.786 -0.072 0.119 -15.727 total augmentation occupancy for first ion, spin component: 1 3.019 0.578 0.120 0.063 -0.002 0.048 0.026 -0.001 0.578 0.140 0.112 0.060 -0.003 0.022 0.012 -0.000 0.120 0.112 2.263 -0.033 0.081 0.274 -0.023 0.055 0.063 0.060 -0.033 2.300 -0.133 -0.023 0.294 -0.091 -0.002 -0.003 0.081 -0.133 2.464 0.055 -0.091 0.411 0.048 0.022 0.274 -0.023 0.055 0.037 -0.007 0.016 0.026 0.012 -0.023 0.294 -0.091 -0.007 0.044 -0.026 -0.001 -0.000 0.055 -0.091 0.411 0.016 -0.026 0.077 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald -13.85900 854.64969 -9.53069 -37.68994 -79.52562 -598.37860 Hartree 714.50681 1310.44464 775.67836 -44.82496 -42.85623 -424.37986 E(xc) -204.00039 -203.49738 -204.27689 0.07653 -0.07916 -0.36063 Local -1274.18342 -2723.79602 -1359.62739 89.80367 117.78296 1007.58989 n-local 16.93553 16.47128 15.87354 0.39465 -0.60685 -0.23832 augment 6.84242 6.74982 8.14104 -0.52793 0.30685 0.61072 Kinetic 742.69615 728.13543 762.69377 -7.20153 4.95787 15.15344 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.5288408 -3.3095018 -3.5152246 0.0305002 -0.0201665 -0.0033656 in kB -5.6538287 -5.3024088 -5.6320131 0.0488667 -0.0323103 -0.0053923 external PRESSURE = -5.5294169 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.266E+02 0.162E+03 0.554E+02 0.270E+02 -.176E+03 -.631E+02 -.430E+00 0.142E+02 0.768E+01 -.249E-03 -.801E-03 0.193E-03 -.518E+02 -.343E+02 0.143E+03 0.470E+02 0.289E+02 -.160E+03 0.489E+01 0.539E+01 0.173E+02 0.504E-03 0.202E-03 -.112E-02 0.133E+02 0.600E+02 -.137E+03 -.980E+00 -.631E+02 0.149E+03 -.123E+02 0.304E+01 -.116E+02 -.776E-05 -.337E-03 0.444E-03 0.102E+03 -.161E+03 0.291E+02 -.135E+03 0.169E+03 -.453E+02 0.335E+02 -.806E+01 0.163E+02 -.167E-02 0.109E-02 -.787E-04 0.106E+03 0.135E+03 0.143E+01 -.109E+03 -.138E+03 -.169E+01 0.290E+01 0.231E+01 0.237E+00 -.477E-03 -.394E-03 0.432E-03 -.156E+03 0.660E+02 0.156E+02 0.159E+03 -.670E+02 -.149E+02 -.360E+01 0.961E+00 -.691E+00 0.430E-03 0.154E-03 -.213E-03 0.852E+02 -.325E+02 -.141E+03 -.867E+02 0.339E+02 0.143E+03 0.149E+01 -.142E+01 -.259E+01 -.219E-03 0.116E-02 -.605E-03 -.210E+02 -.144E+03 0.391E+02 0.205E+02 0.147E+03 -.392E+02 0.446E+00 -.307E+01 0.738E-01 0.114E-03 0.746E-04 -.281E-03 0.770E+01 0.444E+02 -.226E+02 -.764E+01 -.471E+02 0.242E+02 -.755E-01 0.275E+01 -.159E+01 -.737E-04 -.151E-03 0.935E-04 0.440E+02 0.132E+02 0.274E+02 -.465E+02 -.131E+02 -.293E+02 0.247E+01 -.199E+00 0.193E+01 -.113E-03 -.540E-04 0.466E-04 -.319E+02 0.304E+02 0.307E+02 0.334E+02 -.323E+02 -.328E+02 -.146E+01 0.188E+01 0.213E+01 0.983E-04 -.112E-03 -.138E-03 -.416E+02 -.642E+00 -.305E+02 0.434E+02 0.129E+01 0.329E+02 -.182E+01 -.657E+00 -.245E+01 0.144E-03 0.142E-04 0.142E-03 0.483E+02 0.117E+01 -.180E+02 -.514E+02 -.153E+01 0.183E+02 0.315E+01 0.378E+00 -.339E+00 -.880E-04 0.611E-04 0.716E-05 -.999E+01 -.132E+02 -.459E+02 0.114E+02 0.138E+02 0.485E+02 -.144E+01 -.664E+00 -.271E+01 0.127E-04 0.932E-04 0.976E-04 0.287E+02 -.237E+02 0.237E+02 -.315E+02 0.245E+02 -.247E+02 0.286E+01 -.802E+00 0.105E+01 -.612E-04 0.660E-04 -.792E-04 -.284E+02 -.267E+02 0.239E+02 0.307E+02 0.281E+02 -.256E+02 -.224E+01 -.138E+01 0.171E+01 0.594E-04 0.732E-04 -.108E-03 -.169E+02 -.285E+02 -.248E+02 0.172E+02 0.294E+02 0.276E+02 -.346E+00 -.902E+00 -.280E+01 0.211E-04 0.113E-03 0.117E-03 -.711E+02 -.577E+02 0.600E+01 0.784E+02 0.612E+02 -.717E+01 -.732E+01 -.352E+01 0.117E+01 -.103E-02 -.282E-03 0.167E-03 ----------------------------------------------------------------------------------------------- -.206E+02 -.103E+02 -.248E+02 0.995E-13 -.426E-13 -.103E-12 0.206E+02 0.103E+02 0.248E+02 -.261E-02 0.971E-03 -.877E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.63169 2.58217 4.78672 -0.055349 -0.001879 0.037194 5.55620 4.77547 3.49784 0.030717 -0.015231 0.018470 3.22548 3.72064 6.79920 -0.009882 -0.024223 -0.022875 2.70204 6.36251 6.24928 0.034205 -0.055629 0.044351 3.26956 2.49900 5.70162 0.062735 0.037914 -0.024006 5.96411 3.37906 4.26132 0.033028 -0.014929 0.008780 2.54153 5.12204 7.33454 0.020250 0.025067 -0.017489 5.40021 6.41159 3.59546 -0.079508 -0.023723 -0.017458 3.30397 1.20889 6.44534 -0.012136 0.045232 -0.036785 2.09146 2.59355 4.79002 0.026442 -0.022366 0.040374 6.64693 2.50327 3.27146 -0.035691 0.036078 0.047631 6.83592 3.70088 5.43183 -0.029524 -0.006636 -0.045252 1.07320 4.93919 7.49171 0.046702 0.017800 -0.016303 3.22841 5.44096 8.61929 -0.030908 -0.007222 -0.029466 4.05005 6.79895 3.09545 0.043682 0.012547 -0.004356 6.46404 7.06928 2.78555 0.001488 0.006766 0.011053 5.53347 6.85817 5.02344 -0.004512 0.007237 -0.002665 3.58259 6.75956 6.13050 -0.041741 -0.016802 0.008800 ----------------------------------------------------------------------------------- total drift: 0.019336 -0.017042 0.000593 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4434307255 eV energy without entropy= -90.4607497231 energy(sigma->0) = -90.44920372 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.979 0.005 4.217 2 1.234 2.974 0.005 4.213 3 1.236 2.973 0.005 4.213 4 1.246 2.942 0.010 4.198 5 0.670 0.953 0.306 1.929 6 0.670 0.955 0.308 1.933 7 0.674 0.958 0.297 1.929 8 0.687 0.976 0.204 1.868 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.72 1.14 26.03 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 158.961 User time (sec): 158.149 System time (sec): 0.812 Elapsed time (sec): 159.084 Maximum memory used (kb): 886392. Average memory used (kb): N/A Minor page faults: 169971 Major page faults: 0 Voluntary context switches: 2509