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 2024.09.26 23:03:20 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 = 0.75 1.11 0.73 0.32 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in 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 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 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 = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 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 = 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 = 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 N 08Apr2002 : energy of atom 1 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (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 O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 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 0.110 0.536 0.566- 5 1.64 8 1.71 6 2.14 2 0.931 0.373 0.463- 20 1.20 9 2.07 3 0.229 0.599 0.422- 4 0.768 0.992 0.935- 5 0.018 0.546 0.493- 22 0.55 8 1.26 13 1.48 1 1.64 6 0.215 0.415 0.574- 18 1.58 1 2.14 7 0.188 0.099 0.331- 8 0.000 0.504 0.586- 14 1.03 5 1.26 22 1.64 1 1.71 9 0.873 0.346 0.617- 26 1.71 2 2.07 10 0.238 0.404 0.228- 11 0.766 0.852 0.024- 12 0.138 0.710 0.428- 13 0.039 0.666 0.479- 5 1.48 14 0.941 0.479 0.620- 8 1.03 15 0.004 0.465 0.332- 16 0.243 0.362 0.410- 17 0.121 0.279 0.549- 18 0.287 0.372 0.660- 6 1.58 19 0.732 0.002 0.274- 20 0.893 0.398 0.379- 2 1.20 21 0.352 0.195 0.210- 22 0.017 0.523 0.453- 5 0.55 8 1.64 23 0.068 0.397 0.660- 24 0.974 0.625 0.664- 25 0.777 0.412 0.681- 26 0.844 0.364 0.753- 9 1.71 27 0.768 0.225 0.659- 28 0.063 0.859 0.222- 29 0.367 0.806 0.433- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.110083660 0.536002880 0.565998780 0.931403200 0.373187220 0.462905990 0.229383590 0.598702010 0.422448060 0.768008520 0.991639500 0.935313270 0.017758540 0.546024610 0.492711710 0.214550540 0.414826140 0.574014610 0.188105580 0.098930510 0.331311990 0.000330610 0.503829150 0.586422650 0.872728920 0.345583170 0.616533200 0.238257210 0.403961020 0.227825850 0.765929820 0.851810040 0.024448460 0.138255650 0.709659490 0.427856290 0.039407390 0.665513820 0.478700180 0.940615000 0.478789570 0.620093440 0.003636670 0.464959920 0.332289710 0.242965370 0.362305580 0.410115000 0.121462740 0.278881900 0.549126820 0.286887010 0.371708640 0.659910110 0.731613420 0.001834810 0.273708380 0.893147770 0.398142240 0.379040910 0.351617550 0.195069680 0.209938590 0.017292100 0.523418740 0.452928220 0.067802000 0.396779860 0.660482830 0.974175410 0.624615940 0.663631600 0.776703260 0.411774030 0.681128700 0.843562880 0.363845960 0.753252940 0.768321930 0.224937860 0.659126160 0.063132600 0.859416330 0.221791700 0.367297460 0.805783510 0.433362330 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 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 Length of vectors 0.066666667 0.041666667 0.041666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.041667 0.000000 1.000000 0.000000 0.000000 0.041667 1.000000 0.000000 0.041667 0.041667 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47 number of dos NEDOS = 301 number of ions NIONS = 29 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 288000 max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657 dimension x,y,z NGX = 80 NGY = 60 NGZ = 60 dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120 support grid NGXF= 160 NGYF= 120 NGZF= 120 ions per type = 3 6 1 19 NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.73, 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. 24.46 19.57 19.57*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 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 -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= -0.514E-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 = 14.00 28.09 16.00 1.00 Ionic Valenz ZVAL = 5.00 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.75 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 64.0000 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 = 0.53E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 74.48 502.63 Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626 Thomas-Fermi vector in A = 1.517676 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 15 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 : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.04166667 0.00000000 0.250 0.00000000 0.00000000 0.04166667 0.250 0.00000000 0.04166667 0.04166667 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.11008366 0.53600288 0.56599878 0.93140320 0.37318722 0.46290599 0.22938359 0.59870201 0.42244806 0.76800852 0.99163950 0.93531327 0.01775854 0.54602461 0.49271171 0.21455054 0.41482614 0.57401461 0.18810558 0.09893051 0.33131199 0.00033061 0.50382915 0.58642265 0.87272892 0.34558317 0.61653320 0.23825721 0.40396102 0.22782585 0.76592982 0.85181004 0.02444846 0.13825565 0.70965949 0.42785629 0.03940739 0.66551382 0.47870018 0.94061500 0.47878957 0.62009344 0.00363667 0.46495992 0.33228971 0.24296537 0.36230558 0.41011500 0.12146274 0.27888190 0.54912682 0.28688701 0.37170864 0.65991011 0.73161342 0.00183481 0.27370838 0.89314777 0.39814224 0.37904091 0.35161755 0.19506968 0.20993859 0.01729210 0.52341874 0.45292822 0.06780200 0.39677986 0.66048283 0.97417541 0.62461594 0.66363160 0.77670326 0.41177403 0.68112870 0.84356288 0.36384596 0.75325294 0.76832193 0.22493786 0.65912616 0.06313260 0.85941633 0.22179170 0.36729746 0.80578351 0.43336233 position of ions in cartesian coordinates (Angst): 1.65125490 6.43203456 6.79198536 13.97104800 4.47824664 5.55487188 3.44075385 7.18442412 5.06937672 11.52012780 11.89967400 11.22375924 0.26637810 6.55229532 5.91254052 3.21825810 4.97791368 6.88817532 2.82158370 1.18716612 3.97574388 0.00495915 6.04594980 7.03707180 13.09093380 4.14699804 7.39839840 3.57385815 4.84753224 2.73391020 11.48894730 10.22172048 0.29338152 2.07383475 8.51591388 5.13427548 0.59111085 7.98616584 5.74440216 14.10922500 5.74547484 7.44112128 0.05455005 5.57951904 3.98747652 3.64448055 4.34766696 4.92138000 1.82194110 3.34658280 6.58952184 4.30330515 4.46050368 7.91892132 10.97420130 0.02201772 3.28450056 13.39721655 4.77770688 4.54849092 5.27426325 2.34083616 2.51926308 0.25938150 6.28102488 5.43513864 1.01703000 4.76135832 7.92579396 14.61263115 7.49539128 7.96357920 11.65054890 4.94128836 8.17354440 12.65344320 4.36615152 9.03903528 11.52482895 2.69925432 7.90951392 0.94698900 10.31299596 2.66150040 5.50946190 9.66940212 5.20034796 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160 maximum and minimum number of plane-waves per node : 39297 39160 maximum number of plane-waves: 39297 maximum index in each direction: IXMAX= 24 IYMAX= 19 IZMAX= 19 IXMIN= -24 IYMIN= -20 IZMIN= -20 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 98 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 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 411356. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3189. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2430 Maximum index for augmentation-charges 4335 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) : 0.4435566E+03 (-0.1513069E+04) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2800.94464663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 64.64839649 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.01081936 eigenvalues EBANDS = -285.60899636 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 443.55658091 eV energy without entropy = 443.56740026 energy(sigma->0) = 443.56018736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.3423172E+03 (-0.3274470E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2800.94464663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 64.64839649 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.03147054 eigenvalues EBANDS = -627.96851172 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 101.23935544 eV energy without entropy = 101.20788490 energy(sigma->0) = 101.22886526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 553 total energy-change (2. order) :-0.1153086E+03 (-0.1062982E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2800.94464663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 64.64839649 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.09031620 eigenvalues EBANDS = -743.15532395 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -14.06924354 eV energy without entropy = -13.97892733 energy(sigma->0) = -14.03913814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1310808E+02 (-0.1128124E+02) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2800.94464663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 64.64839649 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.04253751 eigenvalues EBANDS = -756.31118228 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -27.17732317 eV energy without entropy = -27.13478566 energy(sigma->0) = -27.16314400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 538 total energy-change (2. order) :-0.8740997E+00 (-0.8205038E+00) number of electron 63.9999904 magnetization augmentation part 0.1842894 magnetization Broyden mixing: rms(total) = 0.12932E+02 rms(broyden)= 0.12932E+02 rms(prec ) = 0.13201E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2800.94464663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 64.64839649 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.04697662 eigenvalues EBANDS = -757.18084285 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.05142285 eV energy without entropy = -28.00444623 energy(sigma->0) = -28.03576398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1441231E+02 (-0.1524211E+02) number of electron 64.0000002 magnetization augmentation part -1.7677048 magnetization Broyden mixing: rms(total) = 0.49021E+01 rms(broyden)= 0.49000E+01 rms(prec ) = 0.62590E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0549 1.0549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2992.04695780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.71396695 PAW double counting = 15117.21918055 -15019.44878673 entropy T*S EENTRO = -0.03222175 eigenvalues EBANDS = -585.32216650 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -42.46372864 eV energy without entropy = -42.43150688 energy(sigma->0) = -42.45298805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1064237E+02 (-0.1744590E+02) number of electron 63.9999905 magnetization augmentation part 0.6872354 magnetization Broyden mixing: rms(total) = 0.40204E+01 rms(broyden)= 0.40174E+01 rms(prec ) = 0.49621E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9307 1.4065 0.4549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2796.44978788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 65.81140560 PAW double counting = 20424.60971010 -20325.97166420 entropy T*S EENTRO = -0.05516116 eigenvalues EBANDS = -786.50385974 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -53.10610063 eV energy without entropy = -53.05093947 energy(sigma->0) = -53.08771358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) : 0.3017878E+02 (-0.4145381E+01) number of electron 63.9999903 magnetization augmentation part 0.1164138 magnetization Broyden mixing: rms(total) = 0.22231E+01 rms(broyden)= 0.22219E+01 rms(prec ) = 0.29046E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6957 1.3939 0.3767 0.3165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2876.95872154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 69.86722427 PAW double counting = 26562.40169307 -26464.77907568 entropy T*S EENTRO = -0.12598931 eigenvalues EBANDS = -678.78571000 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -22.92732254 eV energy without entropy = -22.80133323 energy(sigma->0) = -22.88532610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) : 0.6780040E+01 (-0.1148392E+01) number of electron 63.9999910 magnetization augmentation part 0.1967296 magnetization Broyden mixing: rms(total) = 0.18765E+01 rms(broyden)= 0.18759E+01 rms(prec ) = 0.25829E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6214 1.3090 0.4583 0.4583 0.2599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2883.72856603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.41735167 PAW double counting = 26516.76949947 -26419.21363215 entropy T*S EENTRO = -0.07175243 eigenvalues EBANDS = -665.77343964 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -16.14728246 eV energy without entropy = -16.07553002 energy(sigma->0) = -16.12336498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) : 0.3824217E+01 (-0.8606733E+00) number of electron 63.9999910 magnetization augmentation part 0.0075088 magnetization Broyden mixing: rms(total) = 0.16062E+01 rms(broyden)= 0.16058E+01 rms(prec ) = 0.22278E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6092 1.2492 0.6484 0.6484 0.3502 0.1500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2893.31771706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.89872262 PAW double counting = 25765.10993397 -25667.59687398 entropy T*S EENTRO = -0.01695892 eigenvalues EBANDS = -652.85342840 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -12.32306514 eV energy without entropy = -12.30610622 energy(sigma->0) = -12.31741217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) : 0.4830664E+01 (-0.3846161E+00) number of electron 63.9999923 magnetization augmentation part -0.2647829 magnetization Broyden mixing: rms(total) = 0.16431E+01 rms(broyden)= 0.16416E+01 rms(prec ) = 0.22288E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5396 1.2652 0.6717 0.6717 0.3851 0.1219 0.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2914.41266073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.60223738 PAW double counting = 25180.58494337 -25083.16281687 entropy T*S EENTRO = -0.05119303 eigenvalues EBANDS = -627.50616822 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -7.49240145 eV energy without entropy = -7.44120842 energy(sigma->0) = -7.47533711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) : 0.1292430E+01 (-0.1881871E+00) number of electron 63.9999925 magnetization augmentation part -0.2950199 magnetization Broyden mixing: rms(total) = 0.14535E+01 rms(broyden)= 0.14534E+01 rms(prec ) = 0.19484E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5561 1.3642 0.7725 0.7725 0.4674 0.1929 0.1929 0.1304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2916.02240873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.68789803 PAW double counting = 25232.86321453 -25135.44236874 entropy T*S EENTRO = -0.06407497 eigenvalues EBANDS = -624.67548804 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -6.19997128 eV energy without entropy = -6.13589631 energy(sigma->0) = -6.17861295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) : 0.1734008E+01 (-0.4308178E+00) number of electron 63.9999949 magnetization augmentation part -0.5202699 magnetization Broyden mixing: rms(total) = 0.99322E+00 rms(broyden)= 0.99080E+00 rms(prec ) = 0.13296E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4962 1.3610 0.6888 0.6888 0.4327 0.2510 0.2510 0.1884 0.1075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2920.37057239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.81290896 PAW double counting = 25673.71770966 -25576.27689848 entropy T*S EENTRO = 0.05196479 eigenvalues EBANDS = -618.85433241 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -4.46596324 eV energy without entropy = -4.51792802 energy(sigma->0) = -4.48328483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1233608E+00 (-0.6412204E-01) number of electron 63.9999927 magnetization augmentation part -0.3385386 magnetization Broyden mixing: rms(total) = 0.11675E+01 rms(broyden)= 0.11666E+01 rms(prec ) = 0.16218E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5509 1.3171 0.8643 0.8643 0.6093 0.6093 0.2833 0.1402 0.1351 0.1351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2919.69120083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.77519159 PAW double counting = 25738.82937353 -25641.36791991 entropy T*S EENTRO = -0.00483305 eigenvalues EBANDS = -619.33647045 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -4.34260248 eV energy without entropy = -4.33776943 energy(sigma->0) = -4.34099147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) : 0.8891776E+00 (-0.1693746E+00) number of electron 63.9999960 magnetization augmentation part -0.7132650 magnetization Broyden mixing: rms(total) = 0.10820E+01 rms(broyden)= 0.10805E+01 rms(prec ) = 0.14194E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5875 1.4836 1.0021 1.0021 0.9442 0.5407 0.3001 0.1711 0.1711 0.1299 0.1299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2922.33212895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.77073369 PAW double counting = 25820.96328620 -25723.47446677 entropy T*S EENTRO = -0.01514908 eigenvalues EBANDS = -615.81895665 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3.45342492 eV energy without entropy = -3.43827583 energy(sigma->0) = -3.44837522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2016252E+00 (-0.5655905E+00) number of electron 63.9999926 magnetization augmentation part -0.2264616 magnetization Broyden mixing: rms(total) = 0.11670E+01 rms(broyden)= 0.11650E+01 rms(prec ) = 0.16104E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5780 1.6539 1.0186 1.0186 0.8785 0.5699 0.3212 0.3212 0.1619 0.1619 0.1261 0.1261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2918.71955006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.60263797 PAW double counting = 26569.77941737 -26472.20193342 entropy T*S EENTRO = -0.08804510 eigenvalues EBANDS = -619.48083356 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3.65505015 eV energy without entropy = -3.56700505 energy(sigma->0) = -3.62570178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) : 0.8582323E+00 (-0.1702852E+00) number of electron 63.9999952 magnetization augmentation part -0.6048353 magnetization Broyden mixing: rms(total) = 0.56162E+00 rms(broyden)= 0.56047E+00 rms(prec ) = 0.75705E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5676 1.7070 1.0466 1.0466 0.8096 0.5459 0.4055 0.4055 0.2838 0.1566 0.1566 0.1239 0.1239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2924.74305358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.77091665 PAW double counting = 26726.86942494 -26629.36474966 entropy T*S EENTRO = -0.02516607 eigenvalues EBANDS = -612.75744680 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.79681788 eV energy without entropy = -2.77165181 energy(sigma->0) = -2.78842919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2906962E+00 (-0.2743608E+00) number of electron 63.9999925 magnetization augmentation part -0.2126926 magnetization Broyden mixing: rms(total) = 0.10017E+01 rms(broyden)= 0.10009E+01 rms(prec ) = 0.13300E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5773 2.0505 1.1181 0.8035 0.8035 0.6050 0.6050 0.3414 0.3109 0.3109 0.1536 0.1536 0.1245 0.1245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2922.35098421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.59918890 PAW double counting = 26953.56344174 -26856.06741894 entropy T*S EENTRO = -0.05163690 eigenvalues EBANDS = -615.23336130 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3.08751406 eV energy without entropy = -3.03587716 energy(sigma->0) = -3.07030176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) : 0.3716369E-01 (-0.1882454E+00) number of electron 63.9999967 magnetization augmentation part -0.8349796 magnetization Broyden mixing: rms(total) = 0.13377E+01 rms(broyden)= 0.13347E+01 rms(prec ) = 0.17916E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5676 1.9725 1.3195 0.8845 0.8845 0.6321 0.6321 0.3540 0.3540 0.2718 0.1536 0.1536 0.1257 0.1257 0.0833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2924.85687079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.70165093 PAW double counting = 26935.34218576 -26837.84051087 entropy T*S EENTRO = -0.06391874 eigenvalues EBANDS = -612.78614330 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3.05035037 eV energy without entropy = -2.98643163 energy(sigma->0) = -3.02904412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) : 0.4750304E+00 (-0.1076471E+00) number of electron 63.9999942 magnetization augmentation part -0.4744568 magnetization Broyden mixing: rms(total) = 0.34079E+00 rms(broyden)= 0.33442E+00 rms(prec ) = 0.46824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5869 2.0767 1.6267 0.9112 0.9112 0.6560 0.4950 0.4950 0.4561 0.3128 0.1559 0.1559 0.1455 0.1455 0.1299 0.1299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2924.32193031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.71624942 PAW double counting = 26714.93547244 -26617.45209816 entropy T*S EENTRO = -0.01758667 eigenvalues EBANDS = -612.88868333 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.57531997 eV energy without entropy = -2.55773330 energy(sigma->0) = -2.56945774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.2557105E+00 (-0.9582265E-01) number of electron 63.9999967 magnetization augmentation part -0.8704201 magnetization Broyden mixing: rms(total) = 0.11402E+01 rms(broyden)= 0.11389E+01 rms(prec ) = 0.15598E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5949 2.2340 1.6956 0.9567 0.9567 0.8091 0.4817 0.4817 0.4066 0.4066 0.2258 0.2077 0.1537 0.1537 0.1255 0.1255 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2926.92444386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.73241819 PAW double counting = 26597.09396498 -26499.61583841 entropy T*S EENTRO = -0.05334564 eigenvalues EBANDS = -610.51704238 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.83103047 eV energy without entropy = -2.77768483 energy(sigma->0) = -2.81324859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) : 0.6566913E-01 (-0.3439404E-01) number of electron 63.9999966 magnetization augmentation part -0.8461072 magnetization Broyden mixing: rms(total) = 0.10650E+01 rms(broyden)= 0.10649E+01 rms(prec ) = 0.14191E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5878 2.5472 1.3760 0.9740 0.9740 0.9257 0.4937 0.4937 0.4676 0.4676 0.2794 0.1905 0.1545 0.1545 0.1264 0.1264 0.1399 0.1013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2927.36752134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.77041924 PAW double counting = 26480.50531386 -26383.04631098 entropy T*S EENTRO = 0.03095000 eigenvalues EBANDS = -610.11146878 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.76536135 eV energy without entropy = -2.79631135 energy(sigma->0) = -2.77567801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) : 0.1887976E+00 (-0.4188766E-01) number of electron 63.9999941 magnetization augmentation part -0.4974293 magnetization Broyden mixing: rms(total) = 0.22912E+00 rms(broyden)= 0.21843E+00 rms(prec ) = 0.31163E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6014 2.3379 1.7330 0.9566 0.9566 0.9505 0.7557 0.5291 0.5291 0.4150 0.4150 0.2793 0.1553 0.1553 0.1519 0.1519 0.1269 0.1269 0.0996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2926.49170517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.75142751 PAW double counting = 26651.45305890 -26553.99979337 entropy T*S EENTRO = 0.00045661 eigenvalues EBANDS = -610.74326489 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.57656375 eV energy without entropy = -2.57702036 energy(sigma->0) = -2.57671595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1359183E+00 (-0.1321968E-01) number of electron 63.9999933 magnetization augmentation part -0.3800734 magnetization Broyden mixing: rms(total) = 0.48778E+00 rms(broyden)= 0.48709E+00 rms(prec ) = 0.66140E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6118 2.6327 1.2817 1.2817 0.9816 0.9816 0.6880 0.6880 0.4742 0.4742 0.4435 0.4435 0.2767 0.1551 0.1551 0.1572 0.1572 0.1267 0.1267 0.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2925.84380596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.68233840 PAW double counting = 26509.26746458 -26411.82480770 entropy T*S EENTRO = -0.00091424 eigenvalues EBANDS = -611.44601379 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.71248206 eV energy without entropy = -2.71156782 energy(sigma->0) = -2.71217731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.9599300E-01 (-0.6626071E-02) number of electron 63.9999941 magnetization augmentation part -0.4839317 magnetization Broyden mixing: rms(total) = 0.17861E+00 rms(broyden)= 0.17836E+00 rms(prec ) = 0.23884E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6357 2.6273 1.3842 1.3842 0.9724 0.9724 0.9689 0.7205 0.5958 0.5958 0.4184 0.4184 0.3989 0.2798 0.1551 0.1551 0.1567 0.1567 0.1267 0.1267 0.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2927.04296443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.72807432 PAW double counting = 26631.98995387 -26534.54946151 entropy T*S EENTRO = -0.00737854 eigenvalues EBANDS = -610.18796941 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.61648905 eV energy without entropy = -2.60911051 energy(sigma->0) = -2.61402954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.2045260E-01 (-0.7893660E-03) number of electron 63.9999938 magnetization augmentation part -0.4602365 magnetization Broyden mixing: rms(total) = 0.25336E+00 rms(broyden)= 0.25335E+00 rms(prec ) = 0.34281E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6855 2.5269 1.9110 1.9110 0.9823 0.9823 0.9230 0.9230 0.6141 0.6141 0.4553 0.4553 0.4211 0.4211 0.2783 0.1551 0.1551 0.1568 0.1568 0.1267 0.1267 0.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2927.07386905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.72180622 PAW double counting = 26657.58411494 -26560.14721682 entropy T*S EENTRO = -0.01063432 eigenvalues EBANDS = -610.16439926 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.63694165 eV energy without entropy = -2.62630733 energy(sigma->0) = -2.63339688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) : 0.5155388E-02 (-0.2965516E-02) number of electron 63.9999941 magnetization augmentation part -0.4843872 magnetization Broyden mixing: rms(total) = 0.12600E+00 rms(broyden)= 0.12568E+00 rms(prec ) = 0.17553E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6811 2.5839 1.7466 1.7466 1.1111 1.1111 0.9792 0.9792 0.6044 0.6044 0.5055 0.5055 0.4184 0.4184 0.4143 0.2785 0.1551 0.1551 0.1568 0.1568 0.1267 0.1267 0.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2927.44739755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.71433388 PAW double counting = 26739.40377465 -26641.96548541 entropy T*S EENTRO = -0.02999887 eigenvalues EBANDS = -609.76026961 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.63178626 eV energy without entropy = -2.60178739 energy(sigma->0) = -2.62178664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) :-0.3314880E-02 (-0.4939668E-03) number of electron 63.9999942 magnetization augmentation part -0.4981320 magnetization Broyden mixing: rms(total) = 0.78494E-01 rms(broyden)= 0.78343E-01 rms(prec ) = 0.11398E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6999 2.9010 1.7696 1.7696 1.1514 1.1514 0.9776 0.9776 0.6655 0.6655 0.5517 0.5517 0.4436 0.4436 0.4111 0.4111 0.2785 0.1551 0.1551 0.1568 0.1568 0.1267 0.1267 0.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2927.57872063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.70810433 PAW double counting = 26731.74608615 -26634.30690194 entropy T*S EENTRO = -0.03024545 eigenvalues EBANDS = -609.62668025 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.63510114 eV energy without entropy = -2.60485569 energy(sigma->0) = -2.62501932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1412443E-02 (-0.2550939E-03) number of electron 63.9999943 magnetization augmentation part -0.5121169 magnetization Broyden mixing: rms(total) = 0.47663E-01 rms(broyden)= 0.47591E-01 rms(prec ) = 0.66674E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7140 2.6368 2.2056 1.5782 1.3362 1.3362 0.9742 0.9742 0.7139 0.7139 0.5845 0.5845 0.4158 0.4158 0.5161 0.4810 0.4134 0.2786 0.1551 0.1551 0.1568 0.1568 0.1267 0.1267 0.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2927.73589498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.70999157 PAW double counting = 26756.34853577 -26658.90668156 entropy T*S EENTRO = -0.03648627 eigenvalues EBANDS = -609.46923476 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.63651358 eV energy without entropy = -2.60002731 energy(sigma->0) = -2.62435149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.4740320E-02 (-0.4843026E-03) number of electron 63.9999942 magnetization augmentation part -0.4998743 magnetization Broyden mixing: rms(total) = 0.79870E-01 rms(broyden)= 0.79831E-01 rms(prec ) = 0.11004E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7849 3.5863 2.4603 1.6061 1.6061 0.9769 0.9769 1.1493 1.1493 0.7146 0.7146 0.5876 0.5876 0.5538 0.4157 0.4157 0.4647 0.4015 0.2786 0.1551 0.1551 0.1568 0.1568 0.1267 0.1267 0.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2927.73724817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.70291169 PAW double counting = 26738.25516255 -26640.81147936 entropy T*S EENTRO = -0.03369846 eigenvalues EBANDS = -609.47015881 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.64125390 eV energy without entropy = -2.60755545 energy(sigma->0) = -2.63002109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.1832929E-02 (-0.3253949E-03) number of electron 63.9999943 magnetization augmentation part -0.5226045 magnetization Broyden mixing: rms(total) = 0.31469E-01 rms(broyden)= 0.31295E-01 rms(prec ) = 0.41386E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7981 3.7033 2.7030 1.6084 1.6084 1.2272 1.2272 0.9769 0.9769 0.7702 0.7702 0.5924 0.5924 0.5305 0.5305 0.4160 0.4160 0.4436 0.4020 0.2786 0.1551 0.1551 0.1568 0.1568 0.1267 0.1267 0.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2928.05052079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.70240536 PAW double counting = 26746.98720275 -26649.53900150 entropy T*S EENTRO = -0.04024355 eigenvalues EBANDS = -609.15618575 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.64308683 eV energy without entropy = -2.60284328 energy(sigma->0) = -2.62967232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2284669E-02 (-0.5307341E-03) number of electron 63.9999945 magnetization augmentation part -0.5485698 magnetization Broyden mixing: rms(total) = 0.73657E-01 rms(broyden)= 0.73427E-01 rms(prec ) = 0.98361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7963 3.8090 2.6513 1.6227 1.6227 1.3341 1.3341 0.9767 0.9767 0.7577 0.6702 0.6702 0.5869 0.5869 0.4157 0.4157 0.5118 0.4542 0.4542 0.3937 0.2786 0.1551 0.1551 0.1568 0.1568 0.1267 0.1267 0.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2928.17529602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.70418241 PAW double counting = 26725.00361499 -26627.55558366 entropy T*S EENTRO = -0.04139745 eigenvalues EBANDS = -609.03414842 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.64537150 eV energy without entropy = -2.60397405 energy(sigma->0) = -2.63157235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 383 total energy-change (2. order) : 0.1111800E-02 (-0.1907014E-03) number of electron 63.9999944 magnetization augmentation part -0.5316463 magnetization Broyden mixing: rms(total) = 0.19037E-01 rms(broyden)= 0.18862E-01 rms(prec ) = 0.25425E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8258 3.8258 2.9903 1.6585 1.6585 1.5233 1.5233 0.9771 0.9771 0.8069 0.8069 0.6122 0.6122 0.5709 0.5709 0.5349 0.5349 0.4158 0.4158 0.4543 0.3974 0.2786 0.1551 0.1551 0.1568 0.1568 0.1267 0.1267 0.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2928.13680377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.70397501 PAW double counting = 26727.87279405 -26630.42513726 entropy T*S EENTRO = -0.03972050 eigenvalues EBANDS = -609.07262388 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.64425970 eV energy without entropy = -2.60453920 energy(sigma->0) = -2.63101953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1146291E-02 (-0.6475957E-04) number of electron 63.9999943 magnetization augmentation part -0.5216908 magnetization Broyden mixing: rms(total) = 0.15672E-01 rms(broyden)= 0.15489E-01 rms(prec ) = 0.21183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8764 5.0533 2.5473 2.1520 1.6200 1.6200 1.4160 0.9773 0.9773 0.9401 0.9401 0.6729 0.6729 0.6921 0.5818 0.5818 0.5135 0.5135 0.4158 0.4158 0.4589 0.3966 0.2786 0.1551 0.1551 0.1267 0.1267 0.1568 0.1568 0.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2928.10029684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.70227299 PAW double counting = 26719.07820966 -26621.63020986 entropy T*S EENTRO = -0.03708144 eigenvalues EBANDS = -609.11155716 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.64540599 eV energy without entropy = -2.60832456 energy(sigma->0) = -2.63304551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.5023250E-03 (-0.2144819E-04) number of electron 63.9999944 magnetization augmentation part -0.5260002 magnetization Broyden mixing: rms(total) = 0.34607E-02 rms(broyden)= 0.34275E-02 rms(prec ) = 0.43481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9220 5.6865 2.5943 2.5943 1.7057 1.7057 1.2494 1.2494 0.9773 0.9773 0.8445 0.8445 0.8327 0.6424 0.6424 0.5740 0.5740 0.5127 0.5127 0.4158 0.4158 0.4552 0.3975 0.2786 0.1551 0.1551 0.1267 0.1267 0.1568 0.1568 0.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2928.15723423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.70456226 PAW double counting = 26722.72747699 -26625.27988779 entropy T*S EENTRO = -0.03762837 eigenvalues EBANDS = -609.05645383 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.64590832 eV energy without entropy = -2.60827995 energy(sigma->0) = -2.63336553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.2903166E-03 (-0.4871977E-05) number of electron 63.9999944 magnetization augmentation part -0.5261326 magnetization Broyden mixing: rms(total) = 0.20483E-02 rms(broyden)= 0.20392E-02 rms(prec ) = 0.26993E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9631 6.1935 3.0678 2.5316 1.6987 1.6987 1.4315 1.4315 0.9772 0.9772 0.9091 0.9091 0.8880 0.7087 0.6548 0.6548 0.5764 0.5764 0.5153 0.5153 0.4158 0.4158 0.4562 0.3972 0.2786 0.1551 0.1551 0.1267 0.1267 0.1568 0.1568 0.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2928.17430608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.70550786 PAW double counting = 26730.03762049 -26632.59045984 entropy T*S EENTRO = -0.03751562 eigenvalues EBANDS = -609.04030208 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.64619863 eV energy without entropy = -2.60868301 energy(sigma->0) = -2.63369343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 317 total energy-change (2. order) :-0.2009706E-03 (-0.1164374E-04) number of electron 63.9999943 magnetization augmentation part -0.5222647 magnetization Broyden mixing: rms(total) = 0.13725E-01 rms(broyden)= 0.13702E-01 rms(prec ) = 0.18325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0168 6.8369 3.1130 2.7626 2.2283 1.6969 1.6969 1.2485 1.2485 0.9773 0.9773 0.8662 0.8662 0.8012 0.7858 0.6526 0.6526 0.5778 0.5778 0.5150 0.5150 0.4158 0.4158 0.4563 0.3972 0.2786 0.1551 0.1551 0.1267 0.1267 0.1568 0.1568 0.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2928.15900986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.70493856 PAW double counting = 26734.98853170 -26637.54121776 entropy T*S EENTRO = -0.03689973 eigenvalues EBANDS = -609.05599916 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.64639961 eV energy without entropy = -2.60949987 energy(sigma->0) = -2.63409969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1250739E-04 (-0.2279600E-04) number of electron 63.9999944 magnetization augmentation part -0.5280447 magnetization Broyden mixing: rms(total) = 0.66027E-02 rms(broyden)= 0.65162E-02 rms(prec ) = 0.87428E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0266 7.1414 3.0832 3.0832 2.0805 1.7137 1.7137 1.2533 1.2533 0.9772 0.9772 0.9702 0.9013 0.9013 0.7076 0.7076 0.6439 0.6439 0.5783 0.5783 0.5147 0.5147 0.4158 0.4158 0.4563 0.3972 0.2786 0.1551 0.1551 0.1267 0.1267 0.1568 0.1568 0.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2928.17700775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.70495895 PAW double counting = 26732.63883226 -26635.19134879 entropy T*S EENTRO = -0.03766640 eigenvalues EBANDS = -609.03743703 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.64641211 eV energy without entropy = -2.60874571 energy(sigma->0) = -2.63385665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 262 total energy-change (2. order) :-0.5015154E-04 (-0.1045497E-05) number of electron 63.9999944 magnetization augmentation part -0.5281552 magnetization Broyden mixing: rms(total) = 0.64071E-02 rms(broyden)= 0.64051E-02 rms(prec ) = 0.86087E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0765 7.4121 3.7137 3.0024 1.9305 1.9305 1.7332 1.7332 1.2392 1.2392 0.9773 0.9773 0.9132 0.9132 0.8594 0.8594 0.7508 0.6453 0.6453 0.5785 0.5785 0.5148 0.5148 0.4158 0.4158 0.4564 0.3972 0.2786 0.1551 0.1551 0.1267 0.1267 0.1568 0.1568 0.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2928.17596907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.70490203 PAW double counting = 26732.09134797 -26634.64377721 entropy T*S EENTRO = -0.03774723 eigenvalues EBANDS = -609.03847540 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.64646226 eV energy without entropy = -2.60871503 energy(sigma->0) = -2.63387985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.1209712E-04 (-0.5076798E-05) number of electron 63.9999943 magnetization augmentation part -0.5256751 magnetization Broyden mixing: rms(total) = 0.25618E-02 rms(broyden)= 0.25092E-02 rms(prec ) = 0.32994E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0970 7.6238 4.3202 2.5927 2.5927 1.7416 1.7416 1.8065 1.2423 1.2423 0.9773 0.9773 0.9727 0.9135 0.9135 0.7818 0.7818 0.7580 0.6436 0.6436 0.5786 0.5786 0.5148 0.5148 0.4158 0.4158 0.4564 0.3972 0.2786 0.1551 0.1551 0.1267 0.1267 0.1568 0.1568 0.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2928.16261955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.70453928 PAW double counting = 26731.41305900 -26633.96541342 entropy T*S EENTRO = -0.03733622 eigenvalues EBANDS = -609.05196010 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.64647436 eV energy without entropy = -2.60913815 energy(sigma->0) = -2.63402896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1991184E-04 (-0.4368986E-06) number of electron 63.9999943 magnetization augmentation part -0.5252376 magnetization Broyden mixing: rms(total) = 0.37070E-02 rms(broyden)= 0.37032E-02 rms(prec ) = 0.49060E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1025 7.6894 4.4042 2.7385 2.7385 1.8393 1.7278 1.7278 0.9773 0.9773 1.1990 1.1990 0.9499 0.8993 0.8993 0.8885 0.8885 0.7634 0.7634 0.6462 0.6462 0.5784 0.5784 0.5148 0.5148 0.4158 0.4158 0.4564 0.3972 0.2786 0.1551 0.1551 0.1267 0.1267 0.1568 0.1568 0.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2928.15691645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.70431751 PAW double counting = 26730.91938366 -26633.47172782 entropy T*S EENTRO = -0.03732998 eigenvalues EBANDS = -609.05747784 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.64649427 eV energy without entropy = -2.60916430 energy(sigma->0) = -2.63405095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) : 0.2002718E-05 (-0.1329831E-05) number of electron 63.9999943 magnetization augmentation part -0.5252376 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1278.80726521 -Hartree energ DENC = -2928.16140985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.70447184 PAW double counting = 26730.40855947 -26632.96097386 entropy T*S EENTRO = -0.03755322 eigenvalues EBANDS = -609.05284331 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.64649227 eV energy without entropy = -2.60893905 energy(sigma->0) = -2.63397453 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.6914 2 -73.4077 3 -74.0920 4 -95.9655 5-100.7147 6 -95.3885 7 -96.2440 8 -97.6922 9 -94.2991 10 -79.0278 11 -40.1087 12 -40.7621 13 -40.9533 14 -47.7479 15 -41.5010 16 -40.6074 17 -40.3097 18 -41.9299 19 -40.1231 20 -42.3146 21 -40.2828 22 -91.8299 23 -40.6658 24 -40.1716 25 -40.3863 26 -40.9924 27 -39.6482 28 -39.9510 29 -40.4230 E-fermi : -4.7635 XC(G=0): -2.4885 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.3793 2.00000 2 -19.7197 2.00000 3 -18.9946 2.00000 4 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one line pseudopotential strength for first ion, spin component: 1 13.929 16.726 0.001 0.002 0.008 0.005 0.006 0.021 16.726 20.087 0.001 0.003 0.009 0.006 0.008 0.026 0.001 0.001 -7.281 0.006 0.001 -10.085 0.009 0.001 0.002 0.003 0.006 -7.279 -0.011 0.009 -10.081 -0.017 0.008 0.009 0.001 -0.011 -7.335 0.001 -0.017 -10.169 0.005 0.006 -10.085 0.009 0.001 -13.317 0.014 0.001 0.006 0.008 0.009 -10.081 -0.017 0.014 -13.312 -0.027 0.021 0.026 0.001 -0.017 -10.169 0.001 -0.027 -13.447 total augmentation occupancy for first ion, spin component: 1 6.628 -3.037 -0.366 -0.342 -1.220 0.101 0.094 0.388 -3.037 1.707 0.373 0.290 0.994 -0.075 -0.062 -0.274 -0.366 0.373 1.788 0.010 -0.014 -0.219 0.006 0.007 -0.342 0.290 0.010 1.925 0.117 0.007 -0.234 -0.049 -1.220 0.994 -0.014 0.117 2.232 0.012 -0.050 -0.458 0.101 -0.075 -0.219 0.007 0.012 0.039 -0.004 -0.002 0.094 -0.062 0.006 -0.234 -0.050 -0.004 0.037 0.013 0.388 -0.274 0.007 -0.049 -0.458 -0.002 0.013 0.107 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 309.89116 481.30531 487.60851 275.99517 -90.84418 -352.84996 Hartree 830.97831 1122.58982 974.45949 195.35764 -21.09014 -298.97965 E(xc) -215.53975 -215.55927 -218.03079 0.00614 -0.77051 0.18575 Local -1810.55469 -2274.49336 -2037.12900 -460.38015 99.08834 637.37291 n-local 179.95960 177.87589 223.71365 6.02440 4.52797 -9.49511 augment -37.61101 -37.17379 -34.11448 0.31477 -1.22975 -0.78993 Kinetic 736.19542 760.75169 747.08003 1.30149 9.00749 -1.00825 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.2116635 20.7655716 149.0567105 18.6194528 -1.3107809 -25.5642297 in kB -0.8987499 15.4028371 110.5626308 13.8109561 -0.9722701 -18.9622358 external PRESSURE = 41.6889060 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.148E+03 -.691E+02 -.106E+03 0.171E+03 0.796E+02 0.114E+03 -.189E+02 -.127E+02 -.696E+01 0.520E-02 -.111E-02 -.239E-02 0.915E+02 0.107E+03 0.788E+02 -.785E+02 -.118E+03 -.761E+02 -.150E+02 0.110E+02 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6.04595 7.03707 0.016274 -31.338909 79.504540 13.09093 4.14700 7.39840 -2.652650 -0.993926 1.023516 3.57386 4.84753 2.73391 -0.048651 -0.622833 1.389795 11.48895 10.22172 0.29338 0.049074 2.184003 -1.499103 2.07383 8.51591 5.13428 1.616656 -2.195663 -0.012250 0.59111 7.98617 5.74440 0.008355 1.747773 -0.961241 14.10923 5.74547 7.44112 -21.307451 -7.770014 10.197943 0.05455 5.57952 3.98748 0.108026 0.095010 0.995176 3.64448 4.34767 4.92138 -0.360231 1.127290 0.968325 1.82194 3.34658 6.58952 1.453646 1.685470 0.739205 4.30331 4.46050 7.91892 -1.062254 0.871062 -0.090890 10.97420 0.02202 3.28450 0.058406 0.029518 -0.402750 13.39722 4.77771 4.54849 1.256745 -0.951633 3.460457 5.27426 2.34084 2.51926 -1.118975 -0.319730 0.583973 0.25938 6.28102 5.43514 -1.998962 -89.289833 -161.293923 1.01703 4.76136 7.92579 -0.922143 0.129570 -0.413681 14.61263 7.49539 7.96358 0.446917 -1.125403 -0.656464 11.65055 4.94129 8.17354 0.926410 -0.121055 -0.906529 12.65344 4.36615 9.03904 1.482253 0.413272 -1.371611 11.52483 2.69925 7.90951 1.531957 1.122009 -1.442990 0.94699 10.31300 2.66150 0.333177 0.516766 0.230135 5.50946 9.66940 5.20035 -0.406691 -0.374829 0.009951 ----------------------------------------------------------------------------------- total drift: 0.004456 0.004000 -0.024369 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -2.6464922704 eV energy without entropy= -2.6089390485 energy(sigma->0) = -2.63397453 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.045 2.011 0.016 3.072 2 1.042 1.841 0.006 2.889 3 1.141 1.554 0.001 2.695 4 0.937 0.471 0.007 1.416 5 1.150 1.797 0.539 3.486 6 0.738 0.639 0.053 1.430 7 0.966 0.410 0.001 1.377 8 0.939 1.562 0.490 2.991 9 0.707 0.707 0.069 1.483 10 1.326 2.513 0.000 3.839 11 0.113 0.000 0.000 0.114 12 0.092 0.000 0.000 0.092 13 0.148 0.001 0.000 0.149 14 0.236 0.002 0.000 0.238 15 0.098 0.000 0.000 0.098 16 0.095 0.000 0.000 0.095 17 0.106 0.000 0.000 0.106 18 0.131 0.001 0.000 0.132 19 0.100 0.000 0.000 0.100 20 0.123 0.002 0.000 0.126 21 0.096 0.000 0.000 0.096 22 0.420 0.004 0.000 0.424 23 0.117 0.000 0.000 0.118 24 0.124 0.000 0.000 0.125 25 0.118 0.000 0.000 0.119 26 0.118 0.001 0.000 0.119 27 0.107 0.000 0.000 0.108 28 0.101 0.000 0.000 0.101 29 0.097 0.000 0.000 0.097 -------------------------------------------------- tot 12.53 13.52 1.18 27.23 total amount of memory used by VASP MPI-rank0 411356. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3189. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 37.229 User time (sec): 35.347 System time (sec): 1.882 Elapsed time (sec): 37.348 Maximum memory used (kb): 1231732. Average memory used (kb): N/A Minor page faults: 214331 Major page faults: 0 Voluntary context switches: 487