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 23:04:33 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 0.195 0.504 0.566- 5 2.02 6 2.23 2 0.850 0.432 0.526- 9 1.79 8 1.98 3 0.859 0.042 0.421- 4 0.084 0.802 0.682- 5 0.074 0.504 0.493- 13 1.52 14 1.65 1 2.02 8 2.35 6 0.279 0.352 0.553- 18 1.40 1 2.23 7 0.928 0.266 0.376- 29 1.11 8 0.939 0.536 0.587- 22 1.57 24 1.64 23 1.64 2 1.98 5 2.35 9 0.779 0.393 0.641- 26 1.37 2 1.79 10 0.956 0.454 0.289- 11 0.976 0.796 0.845- 12 0.270 0.631 0.532- 13 0.096 0.628 0.486- 5 1.52 14 0.030 0.445 0.604- 5 1.65 15 0.076 0.437 0.354- 16 0.323 0.332 0.415- 17 0.187 0.256 0.533- 18 0.336 0.342 0.645- 6 1.40 19 0.037 0.807 0.342- 20 0.818 0.502 0.354- 21 0.081 0.263 0.269- 22 0.955 0.550 0.459- 8 1.57 23 0.990 0.435 0.653- 8 1.64 24 0.905 0.647 0.655- 8 1.64 25 0.684 0.465 0.680- 26 0.791 0.408 0.753- 9 1.37 27 0.713 0.269 0.652- 28 0.834 0.095 0.294- 29 0.920 0.207 0.447- 7 1.11 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) 0.194567110 0.504204020 0.565950380 0.849592680 0.431517640 0.526266130 0.858903850 0.042374520 0.421140400 0.084085690 0.802102600 0.681574210 0.073727220 0.504068180 0.492501670 0.279194050 0.352220180 0.553365360 0.928167620 0.266314280 0.375795430 0.938766880 0.536367770 0.587195140 0.778757150 0.393233370 0.640505300 0.955822980 0.454289100 0.289195410 0.975873780 0.795504890 0.845336200 0.270476110 0.631472610 0.532432840 0.095946410 0.627573730 0.485675700 0.030295280 0.445312340 0.604411050 0.075643770 0.437034950 0.353807820 0.323151130 0.331784470 0.415060060 0.187376170 0.256083310 0.533485000 0.336085300 0.341851990 0.645183220 0.037175620 0.807249560 0.341844360 0.818379690 0.502219410 0.353713190 0.080576970 0.262599170 0.269461370 0.955164780 0.550319780 0.459055620 0.989743170 0.435035960 0.653481520 0.904831930 0.647152030 0.654576120 0.684173730 0.464874090 0.680228970 0.791230230 0.408376160 0.752747280 0.712765400 0.269418970 0.652061790 0.834366050 0.094933120 0.293751160 0.919594870 0.207453830 0.446616150 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) 0.19456711 0.50420402 0.56595038 0.84959268 0.43151764 0.52626613 0.85890385 0.04237452 0.42114040 0.08408569 0.80210260 0.68157421 0.07372722 0.50406818 0.49250167 0.27919405 0.35222018 0.55336536 0.92816762 0.26631428 0.37579543 0.93876688 0.53636777 0.58719514 0.77875715 0.39323337 0.64050530 0.95582298 0.45428910 0.28919541 0.97587378 0.79550489 0.84533620 0.27047611 0.63147261 0.53243284 0.09594641 0.62757373 0.48567570 0.03029528 0.44531234 0.60441105 0.07564377 0.43703495 0.35380782 0.32315113 0.33178447 0.41506006 0.18737617 0.25608331 0.53348500 0.33608530 0.34185199 0.64518322 0.03717562 0.80724956 0.34184436 0.81837969 0.50221941 0.35371319 0.08057697 0.26259917 0.26946137 0.95516478 0.55031978 0.45905562 0.98974317 0.43503596 0.65348152 0.90483193 0.64715203 0.65457612 0.68417373 0.46487409 0.68022897 0.79123023 0.40837616 0.75274728 0.71276540 0.26941897 0.65206179 0.83436605 0.09493312 0.29375116 0.91959487 0.20745383 0.44661615 position of ions in cartesian coordinates (Angst): 2.91850665 6.05044824 6.79140456 12.74389020 5.17821168 6.31519356 12.88355775 0.50849424 5.05368480 1.26128535 9.62523120 8.17889052 1.10590830 6.04881816 5.91002004 4.18791075 4.22664216 6.64038432 13.92251430 3.19577136 4.50954516 14.08150320 6.43641324 7.04634168 11.68135725 4.71880044 7.68606360 14.33734470 5.45146920 3.47034492 14.63810670 9.54605868 10.14403440 4.05714165 7.57767132 6.38919408 1.43919615 7.53088476 5.82810840 0.45442920 5.34374808 7.25293260 1.13465655 5.24441940 4.24569384 4.84726695 3.98141364 4.98072072 2.81064255 3.07299972 6.40182000 5.04127950 4.10222388 7.74219864 0.55763430 9.68699472 4.10213232 12.27569535 6.02663292 4.24455828 1.20865455 3.15119004 3.23353644 14.32747170 6.60383736 5.50866744 14.84614755 5.22043152 7.84177824 13.57247895 7.76582436 7.85491344 10.26260595 5.57848908 8.16274764 11.86845345 4.90051392 9.03296736 10.69148100 3.23302764 7.82474148 12.51549075 1.13919744 3.52501392 13.79392305 2.48944596 5.35939380 -------------------------------------------------------------------------------------------------------- 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 411355. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3188. 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 4333 (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) : 0.3473966E+03 (-0.1502897E+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 = 1148.44163592 -Hartree energ DENC = -2780.78305074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.88866223 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.01518167 eigenvalues EBANDS = -270.80085455 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 347.39659273 eV energy without entropy = 347.41177440 energy(sigma->0) = 347.40165329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.3327574E+03 (-0.3196333E+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 = 1148.44163592 -Hartree energ DENC = -2780.78305074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.88866223 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00591583 eigenvalues EBANDS = -603.57936137 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 14.63918341 eV energy without entropy = 14.63326758 energy(sigma->0) = 14.63721147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1022720E+03 (-0.9436342E+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 = 1148.44163592 -Hartree energ DENC = -2780.78305074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.88866223 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00134248 eigenvalues EBANDS = -705.84411951 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.63283303 eV energy without entropy = -87.63149056 energy(sigma->0) = -87.63238554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) :-0.1143420E+02 (-0.1050476E+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 = 1148.44163592 -Hartree energ DENC = -2780.78305074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.88866223 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.03896510 eigenvalues EBANDS = -717.31862470 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.06703064 eV energy without entropy = -99.10599575 energy(sigma->0) = -99.08001901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.4493309E+00 (-0.4463148E+00) number of electron 63.9999937 magnetization augmentation part 0.7247265 magnetization Broyden mixing: rms(total) = 0.23196E+01 rms(broyden)= 0.23182E+01 rms(prec ) = 0.29071E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1148.44163592 -Hartree energ DENC = -2780.78305074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.88866223 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.04067929 eigenvalues EBANDS = -717.76966976 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.51636151 eV energy without entropy = -99.55704081 energy(sigma->0) = -99.52992128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.9028441E+01 (-0.6112238E+01) number of electron 64.0000001 magnetization augmentation part -1.2290275 magnetization Broyden mixing: rms(total) = 0.34998E+01 rms(broyden)= 0.34976E+01 rms(prec ) = 0.45727E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3666 0.3666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1148.44163592 -Hartree energ DENC = -2900.25168548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.80589437 PAW double counting = 2345.22599303 -2246.00821242 entropy T*S EENTRO = 0.00710343 eigenvalues EBANDS = -613.41152267 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -108.54480238 eV energy without entropy = -108.55190581 energy(sigma->0) = -108.54717019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) : 0.1553266E+02 (-0.1481558E+01) number of electron 63.9999930 magnetization augmentation part -0.1711394 magnetization Broyden mixing: rms(total) = 0.19873E+01 rms(broyden)= 0.19857E+01 rms(prec ) = 0.26218E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3444 0.3444 0.3444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1148.44163592 -Hartree energ DENC = -2846.95579933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 68.68686535 PAW double counting = 2465.21926588 -2365.58193505 entropy T*S EENTRO = 0.04569447 eigenvalues EBANDS = -649.51386116 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -93.01214249 eV energy without entropy = -93.05783696 energy(sigma->0) = -93.02737398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 411 total energy-change (2. order) : 0.3325098E+01 (-0.5159865E+00) number of electron 63.9999957 magnetization augmentation part 0.0812462 magnetization Broyden mixing: rms(total) = 0.14130E+01 rms(broyden)= 0.14091E+01 rms(prec ) = 0.19233E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3953 0.6615 0.2622 0.2622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1148.44163592 -Hartree energ DENC = -2848.47506712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 68.88800396 PAW double counting = 2578.99875285 -2479.39210917 entropy T*S EENTRO = -0.08668696 eigenvalues EBANDS = -644.70756492 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.68704400 eV energy without entropy = -89.60035704 energy(sigma->0) = -89.65814835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) : 0.2284147E+01 (-0.1112477E+01) number of electron 63.9999938 magnetization augmentation part -0.1009162 magnetization Broyden mixing: rms(total) = 0.11327E+01 rms(broyden)= 0.11296E+01 rms(prec ) = 0.15363E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6261 1.5364 0.4390 0.3370 0.1919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1148.44163592 -Hartree energ DENC = -2850.94033816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 69.38684669 PAW double counting = 2746.71825236 -2647.11319461 entropy T*S EENTRO = -0.05526611 eigenvalues EBANDS = -640.48682466 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.40289715 eV energy without entropy = -87.34763104 energy(sigma->0) = -87.38447512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2167444E-01 (-0.2588132E+00) number of electron 63.9999974 magnetization augmentation part -0.3494241 magnetization Broyden mixing: rms(total) = 0.13174E+01 rms(broyden)= 0.13141E+01 rms(prec ) = 0.18100E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5968 1.6619 0.4778 0.3384 0.3384 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1148.44163592 -Hartree energ DENC = -2873.95429325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.76717841 PAW double counting = 3155.04574913 -3055.52612118 entropy T*S EENTRO = -0.09243691 eigenvalues EBANDS = -618.75227515 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.42457160 eV energy without entropy = -87.33213468 energy(sigma->0) = -87.39375929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) : 0.1222585E+01 (-0.4058915E+00) number of electron 63.9999967 magnetization augmentation part -0.0201435 magnetization Broyden mixing: rms(total) = 0.77446E+00 rms(broyden)= 0.77301E+00 rms(prec ) = 0.10538E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6229 1.8517 0.4915 0.4915 0.3641 0.3641 0.1745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1148.44163592 -Hartree energ DENC = -2870.78457984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.76493695 PAW double counting = 3255.75375093 -3156.21575962 entropy T*S EENTRO = -0.02306468 eigenvalues EBANDS = -620.78489781 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.20198672 eV energy without entropy = -86.17892204 energy(sigma->0) = -86.19429850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) : 0.2733713E+00 (-0.1158843E+00) number of electron 63.9999958 magnetization augmentation part -0.1314288 magnetization Broyden mixing: rms(total) = 0.43102E+00 rms(broyden)= 0.42841E+00 rms(prec ) = 0.60194E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5950 1.8921 0.5963 0.4314 0.4314 0.3200 0.3200 0.1743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1148.44163592 -Hartree energ DENC = -2875.12415510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.01922861 PAW double counting = 3338.18297020 -3238.62197174 entropy T*S EENTRO = -0.05656415 eigenvalues EBANDS = -616.41575060 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.92861542 eV energy without entropy = -85.87205127 energy(sigma->0) = -85.90976070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.3743797E-02 (-0.2100133E+00) number of electron 63.9999962 magnetization augmentation part -0.0670375 magnetization Broyden mixing: rms(total) = 0.68079E+00 rms(broyden)= 0.67977E+00 rms(prec ) = 0.94034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6018 1.8532 0.6542 0.6542 0.5417 0.3518 0.3518 0.1776 0.2300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1148.44163592 -Hartree energ DENC = -2877.52305229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.15985387 PAW double counting = 3373.32130650 -3273.76684542 entropy T*S EENTRO = -0.01608856 eigenvalues EBANDS = -614.18767307 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.92487163 eV energy without entropy = -85.90878307 energy(sigma->0) = -85.91950877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) : 0.1566761E+00 (-0.6183038E-01) number of electron 63.9999963 magnetization augmentation part -0.2027766 magnetization Broyden mixing: rms(total) = 0.28052E+00 rms(broyden)= 0.27867E+00 rms(prec ) = 0.37052E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6247 1.7834 1.2776 0.5673 0.5673 0.3750 0.3750 0.1773 0.2652 0.2344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1148.44163592 -Hartree energ DENC = -2880.50091409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.24323442 PAW double counting = 3384.58291808 -3285.03932145 entropy T*S EENTRO = -0.05136809 eigenvalues EBANDS = -611.09037175 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.76819552 eV energy without entropy = -85.71682743 energy(sigma->0) = -85.75107282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) : 0.1807852E-01 (-0.2282177E-01) number of electron 63.9999953 magnetization augmentation part -0.1434088 magnetization Broyden mixing: rms(total) = 0.19288E+00 rms(broyden)= 0.19191E+00 rms(prec ) = 0.26233E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6905 1.8888 1.8888 0.6030 0.6030 0.5536 0.3610 0.3610 0.1770 0.2345 0.2345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1148.44163592 -Hartree energ DENC = -2880.00273637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.19561723 PAW double counting = 3385.49728139 -3285.92814143 entropy T*S EENTRO = -0.08060323 eigenvalues EBANDS = -611.51916194 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.75011700 eV energy without entropy = -85.66951377 energy(sigma->0) = -85.72324926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.4968180E-02 (-0.7667592E-02) number of electron 63.9999956 magnetization augmentation part -0.1609558 magnetization Broyden mixing: rms(total) = 0.12716E+00 rms(broyden)= 0.12703E+00 rms(prec ) = 0.17858E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6862 2.0462 1.6957 0.6910 0.6910 0.5254 0.5254 0.3620 0.3620 0.1770 0.2364 0.2364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1148.44163592 -Hartree energ DENC = -2881.97512068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.23100538 PAW double counting = 3390.88893620 -3291.31571737 entropy T*S EENTRO = -0.07983584 eigenvalues EBANDS = -609.58204386 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.74514882 eV energy without entropy = -85.66531298 energy(sigma->0) = -85.71853687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.3716269E-02 (-0.3593515E-02) number of electron 63.9999957 magnetization augmentation part -0.1370800 magnetization Broyden mixing: rms(total) = 0.84051E-01 rms(broyden)= 0.83500E-01 rms(prec ) = 0.11251E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7248 2.2331 1.9269 0.8898 0.6671 0.6671 0.4689 0.4689 0.3660 0.3660 0.1770 0.2333 0.2333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1148.44163592 -Hartree energ DENC = -2882.37127168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.25568957 PAW double counting = 3392.21089720 -3292.63246571 entropy T*S EENTRO = -0.07929616 eigenvalues EBANDS = -609.21261312 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.74143255 eV energy without entropy = -85.66213639 energy(sigma->0) = -85.71500050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.1004749E-01 (-0.2917590E-02) number of electron 63.9999956 magnetization augmentation part -0.1689020 magnetization Broyden mixing: rms(total) = 0.14683E+00 rms(broyden)= 0.14648E+00 rms(prec ) = 0.20293E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7441 2.3850 1.8406 1.2612 0.6249 0.6249 0.6946 0.3637 0.3637 0.4348 0.4348 0.1770 0.2340 0.2340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1148.44163592 -Hartree energ DENC = -2883.83437951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.29450937 PAW double counting = 3388.34869439 -3288.76988919 entropy T*S EENTRO = -0.08126286 eigenvalues EBANDS = -607.79677959 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.75148004 eV energy without entropy = -85.67021718 energy(sigma->0) = -85.72439242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.5509749E-02 (-0.1229870E-02) number of electron 63.9999957 magnetization augmentation part -0.1464301 magnetization Broyden mixing: rms(total) = 0.27826E-01 rms(broyden)= 0.26862E-01 rms(prec ) = 0.45454E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7907 2.3087 2.3087 1.1954 1.1954 0.6237 0.6237 0.5860 0.3641 0.3641 0.4276 0.4276 0.1770 0.2339 0.2339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1148.44163592 -Hartree energ DENC = -2884.45894359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.31038814 PAW double counting = 3382.94760549 -3283.36670429 entropy T*S EENTRO = -0.07561976 eigenvalues EBANDS = -607.19032363 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.74597029 eV energy without entropy = -85.67035053 energy(sigma->0) = -85.72076370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.7811355E-02 (-0.9971868E-03) number of electron 63.9999957 magnetization augmentation part -0.1651098 magnetization Broyden mixing: rms(total) = 0.59334E-01 rms(broyden)= 0.59227E-01 rms(prec ) = 0.85203E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8004 2.5228 2.5228 1.2662 1.2662 0.6309 0.6309 0.6137 0.4871 0.3636 0.3636 0.3893 0.1770 0.2344 0.2344 0.3033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1148.44163592 -Hartree energ DENC = -2885.41089046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.33133630 PAW double counting = 3374.81951996 -3275.23699980 entropy T*S EENTRO = -0.08601819 eigenvalues EBANDS = -606.25835680 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.75378164 eV energy without entropy = -85.66776345 energy(sigma->0) = -85.72510891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.7423760E-03 (-0.2246235E-03) number of electron 63.9999957 magnetization augmentation part -0.1563811 magnetization Broyden mixing: rms(total) = 0.37342E-01 rms(broyden)= 0.37118E-01 rms(prec ) = 0.51866E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8372 3.0076 2.4230 1.4382 1.4382 0.6281 0.6281 0.6874 0.5048 0.5048 0.3645 0.3645 0.3800 0.3800 0.1770 0.2342 0.2342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1148.44163592 -Hartree energ DENC = -2885.78268061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.33604361 PAW double counting = 3371.72183864 -3272.13754616 entropy T*S EENTRO = -0.08246314 eigenvalues EBANDS = -605.89734372 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.75452402 eV energy without entropy = -85.67206088 energy(sigma->0) = -85.72703631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.3292012E-02 (-0.3899412E-03) number of electron 63.9999957 magnetization augmentation part -0.1580002 magnetization Broyden mixing: rms(total) = 0.33655E-01 rms(broyden)= 0.33572E-01 rms(prec ) = 0.46985E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8703 3.2425 2.5188 1.6391 1.1769 1.1769 0.6280 0.6280 0.6165 0.6165 0.3645 0.3645 0.4170 0.4170 0.1770 0.2343 0.2343 0.3433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1148.44163592 -Hartree energ DENC = -2886.21830702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.33738214 PAW double counting = 3370.84633569 -3271.25990628 entropy T*S EENTRO = -0.08019825 eigenvalues EBANDS = -605.47074965 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.75781603 eV energy without entropy = -85.67761778 energy(sigma->0) = -85.73108328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.1483656E-02 (-0.8471118E-04) number of electron 63.9999957 magnetization augmentation part -0.1556043 magnetization Broyden mixing: rms(total) = 0.12399E-01 rms(broyden)= 0.12375E-01 rms(prec ) = 0.17628E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9471 4.0858 2.5593 2.0152 1.2414 1.2414 0.9324 0.6274 0.6274 0.5831 0.5831 0.3645 0.3645 0.4124 0.4124 0.1770 0.2342 0.2342 0.3518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1148.44163592 -Hartree energ DENC = -2886.55082776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.34440997 PAW double counting = 3371.35258014 -3271.76502277 entropy T*S EENTRO = -0.08043043 eigenvalues EBANDS = -605.14763619 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.75929969 eV energy without entropy = -85.67886926 energy(sigma->0) = -85.73248955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1943871E-02 (-0.5687805E-04) number of electron 63.9999957 magnetization augmentation part -0.1527546 magnetization Broyden mixing: rms(total) = 0.10360E-01 rms(broyden)= 0.10271E-01 rms(prec ) = 0.14257E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9870 4.6589 2.5683 2.1059 1.3236 1.3236 0.9761 0.6262 0.6262 0.7413 0.6807 0.5564 0.3645 0.3645 0.4188 0.4188 0.1770 0.2342 0.2342 0.3534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1148.44163592 -Hartree energ DENC = -2886.80680279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.34695487 PAW double counting = 3372.22334875 -3272.63568349 entropy T*S EENTRO = -0.08025301 eigenvalues EBANDS = -604.89643524 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.76124356 eV energy without entropy = -85.68099055 energy(sigma->0) = -85.73449256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.9431869E-03 (-0.1187127E-04) number of electron 63.9999957 magnetization augmentation part -0.1524498 magnetization Broyden mixing: rms(total) = 0.12589E-01 rms(broyden)= 0.12578E-01 rms(prec ) = 0.17361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0428 5.2470 2.7461 2.2679 1.5630 1.3512 1.0244 1.0244 0.6266 0.6266 0.6293 0.6293 0.5606 0.3645 0.3645 0.4167 0.4167 0.1770 0.2342 0.2342 0.3523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1148.44163592 -Hartree energ DENC = -2886.93729237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.34641821 PAW double counting = 3373.05312670 -3273.46571989 entropy T*S EENTRO = -0.07954818 eigenvalues EBANDS = -604.76679857 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.76218675 eV energy without entropy = -85.68263857 energy(sigma->0) = -85.73567069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) :-0.5394723E-03 (-0.1549875E-04) number of electron 63.9999957 magnetization augmentation part -0.1549286 magnetization Broyden mixing: rms(total) = 0.65413E-02 rms(broyden)= 0.64581E-02 rms(prec ) = 0.89539E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1164 6.0131 3.1430 2.4033 1.8660 1.1847 1.1847 1.0269 1.0269 0.6263 0.6263 0.6133 0.6133 0.5562 0.3645 0.3645 0.1770 0.2342 0.2342 0.4166 0.4166 0.3521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1148.44163592 -Hartree energ DENC = -2887.03740036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.34725650 PAW double counting = 3373.85031076 -3274.26305020 entropy T*S EENTRO = -0.08044155 eigenvalues EBANDS = -604.66702871 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.76272622 eV energy without entropy = -85.68228467 energy(sigma->0) = -85.73591237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 392 total energy-change (2. order) :-0.4264559E-03 (-0.6614382E-05) number of electron 63.9999957 magnetization augmentation part -0.1538464 magnetization Broyden mixing: rms(total) = 0.27716E-02 rms(broyden)= 0.27509E-02 rms(prec ) = 0.39123E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1711 6.4003 3.3234 2.5576 2.0107 1.4561 1.4561 1.0256 1.0256 0.9051 0.6263 0.6263 0.6112 0.6112 0.5679 0.3645 0.3645 0.1770 0.4166 0.4166 0.2342 0.2342 0.3521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1148.44163592 -Hartree energ DENC = -2887.08626055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.34669462 PAW double counting = 3374.05170406 -3274.46434956 entropy T*S EENTRO = -0.08028207 eigenvalues EBANDS = -604.61828652 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.76315267 eV energy without entropy = -85.68287060 energy(sigma->0) = -85.73639198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 331 total energy-change (2. order) :-0.2440074E-03 (-0.4390376E-05) number of electron 63.9999957 magnetization augmentation part -0.1548480 magnetization Broyden mixing: rms(total) = 0.49485E-02 rms(broyden)= 0.49365E-02 rms(prec ) = 0.69045E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2214 6.9813 3.6072 2.6411 2.3309 1.5527 1.5527 1.0974 1.0974 0.8177 0.8177 0.6263 0.6263 0.6046 0.6046 0.5751 0.3645 0.3645 0.1770 0.2342 0.2342 0.4165 0.4165 0.3521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1148.44163592 -Hartree energ DENC = -2887.11838356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.34670545 PAW double counting = 3373.86380371 -3274.27642913 entropy T*S EENTRO = -0.08025359 eigenvalues EBANDS = -604.58646691 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.76339668 eV energy without entropy = -85.68314309 energy(sigma->0) = -85.73664549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 328 total energy-change (2. order) :-0.8222630E-04 (-0.3563223E-05) number of electron 63.9999957 magnetization augmentation part -0.1538930 magnetization Broyden mixing: rms(total) = 0.18983E-02 rms(broyden)= 0.18797E-02 rms(prec ) = 0.26371E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2500 7.2757 4.1128 2.5888 2.5163 1.6601 1.4834 1.1070 1.1070 0.9484 0.9484 0.6263 0.6263 0.6339 0.6339 0.5861 0.5861 0.3645 0.3645 0.1770 0.2342 0.2342 0.4165 0.4165 0.3521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1148.44163592 -Hartree energ DENC = -2887.12204913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.34632122 PAW double counting = 3373.53678581 -3273.94929549 entropy T*S EENTRO = -0.08035655 eigenvalues EBANDS = -604.58251213 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.76347891 eV energy without entropy = -85.68312236 energy(sigma->0) = -85.73669339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 290 total energy-change (2. order) :-0.5390931E-04 (-0.7616366E-06) number of electron 63.9999957 magnetization augmentation part -0.1542292 magnetization Broyden mixing: rms(total) = 0.43765E-03 rms(broyden)= 0.43415E-03 rms(prec ) = 0.63949E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3196 7.6027 4.5010 2.9534 2.5795 2.0730 1.5025 1.5025 1.0947 1.0947 0.9170 0.9170 0.6263 0.6263 0.6306 0.6306 0.5889 0.5889 0.3645 0.3645 0.1770 0.2342 0.2342 0.4165 0.4165 0.3521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1148.44163592 -Hartree energ DENC = -2887.13262467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.34648731 PAW double counting = 3373.51293640 -3273.92549854 entropy T*S EENTRO = -0.08033563 eigenvalues EBANDS = -604.57212504 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.76353282 eV energy without entropy = -85.68319719 energy(sigma->0) = -85.73675427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.3864164E-04 (-0.3409439E-06) number of electron 63.9999957 magnetization augmentation part -0.1543192 magnetization Broyden mixing: rms(total) = 0.54527E-03 rms(broyden)= 0.54494E-03 rms(prec ) = 0.77787E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3538 7.8720 5.1161 3.2046 2.3309 2.3309 1.6543 1.3104 1.3104 1.0446 1.0446 0.8574 0.8574 0.6263 0.6263 0.6338 0.6338 0.5925 0.5925 0.3645 0.3645 0.1770 0.2342 0.2342 0.4165 0.4165 0.3521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1148.44163592 -Hartree energ DENC = -2887.14043078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.34665296 PAW double counting = 3373.48730762 -3273.89991218 entropy T*S EENTRO = -0.08029307 eigenvalues EBANDS = -604.56452337 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.76357146 eV energy without entropy = -85.68327839 energy(sigma->0) = -85.73680710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 272 total energy-change (2. order) :-0.1147225E-04 (-0.2011600E-06) number of electron 63.9999957 magnetization augmentation part -0.1541160 magnetization Broyden mixing: rms(total) = 0.51665E-03 rms(broyden)= 0.51450E-03 rms(prec ) = 0.72126E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3882 8.0037 5.4238 3.1877 2.7167 2.2850 1.6024 1.5851 1.5851 1.0940 1.0940 0.9489 0.9489 0.6263 0.6263 0.6939 0.6939 0.6105 0.5982 0.5982 0.3645 0.3645 0.1770 0.2342 0.2342 0.4165 0.4165 0.3521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1148.44163592 -Hartree energ DENC = -2887.13914838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.34650351 PAW double counting = 3373.49540782 -3273.90797331 entropy T*S EENTRO = -0.08033028 eigenvalues EBANDS = -604.56566964 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.76358293 eV energy without entropy = -85.68325265 energy(sigma->0) = -85.73680617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 251 total energy-change (2. order) :-0.5328679E-05 (-0.9869100E-07) number of electron 63.9999957 magnetization augmentation part -0.1541160 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1148.44163592 -Hartree energ DENC = -2887.14004345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.34645476 PAW double counting = 3373.53103091 -3273.94359341 entropy T*S EENTRO = -0.08030260 eigenvalues EBANDS = -604.56476182 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.76358826 eV energy without entropy = -85.68328566 energy(sigma->0) = -85.73682073 -------------------------------------------------------------------------------------------------------- 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 -73.0487 2 -72.7515 3 -73.6228 4 -96.0955 5 -93.7828 6 -94.2281 7 -95.4050 8 -95.3542 9 -92.9157 10 -79.4358 11 -39.8773 12 -40.9860 13 -40.7309 14 -44.7704 15 -40.8049 16 -40.0216 17 -39.9271 18 -41.9718 19 -40.1641 20 -41.5780 21 -40.2520 22 -42.3304 23 -43.7317 24 -42.0060 25 -38.7446 26 -40.6275 27 -39.0549 28 -40.9035 29 -45.6831 E-fermi : -4.6930 XC(G=0): -2.3017 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-------------------------------------------------------------------------------------------------------- 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 13.838 16.616 0.001 0.001 0.002 0.002 0.004 0.002 16.616 19.953 0.001 0.001 0.002 0.003 0.005 0.002 0.001 0.001 -7.257 0.007 -0.011 -10.045 0.010 -0.016 0.001 0.001 0.007 -7.220 0.006 0.010 -9.988 0.008 0.002 0.002 -0.011 0.006 -7.256 -0.016 0.008 -10.044 0.002 0.003 -10.045 0.010 -0.016 -13.253 0.016 -0.025 0.004 0.005 0.010 -9.988 0.008 0.016 -13.167 0.013 0.002 0.002 -0.016 0.008 -10.044 -0.025 0.013 -13.252 total augmentation occupancy for first ion, spin component: 1 3.893 -1.166 -0.194 -0.247 -0.127 0.044 0.053 0.062 -1.166 0.523 0.162 0.264 0.026 -0.024 -0.039 -0.034 -0.194 0.162 1.355 0.071 -0.182 -0.156 -0.002 0.022 -0.247 0.264 0.071 1.610 0.156 -0.002 -0.112 -0.029 -0.127 0.026 -0.182 0.156 1.541 0.023 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------------------------------------------------------------------------------------- Total -25.1898540 -26.3340597 -12.2551018 -2.5073476 -11.5387854 2.7187129 in kB -18.6845431 -19.5332563 -9.0902066 -1.8598220 -8.5588798 2.0166019 external PRESSURE = -15.7693353 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 ----------------------------------------------------------------------------------------------- -.116E+03 -.366E+02 -.492E+02 0.114E+03 0.399E+02 0.573E+02 0.397E+01 -.405E+01 -.928E+01 0.415E-03 -.341E-03 0.456E-03 0.101E+03 0.129E+02 0.268E+02 -.979E+02 -.151E+02 -.429E+02 -.256E+01 0.336E+01 0.178E+02 -.633E-03 -.116E-02 0.505E-03 0.425E+02 0.704E+02 0.552E+00 -.421E+02 -.754E+02 0.788E+01 -.901E+00 0.714E+01 -.118E+02 -.116E-02 0.800E-03 0.227E-03 -.257E+02 -.465E+02 -.352E+02 0.292E+02 0.474E+02 0.333E+02 -.485E+01 -.128E+01 0.306E+01 -.304E-03 0.396E-03 0.806E-03 -.408E+02 -.116E+02 0.382E+02 0.437E+02 0.123E+02 -.365E+02 0.281E+01 -.387E+00 -.495E+01 0.132E-04 -.627E-03 0.858E-03 -.749E+02 0.483E+02 -.810E+00 0.764E+02 -.506E+02 0.198E+01 -.607E+01 0.310E+01 -.592E+01 0.302E-03 -.426E-03 0.103E-03 0.619E+01 0.452E+02 0.765E+02 -.457E+01 -.494E+02 -.709E+02 0.154E+01 0.161E+02 -.196E+02 -.119E-02 -.289E-02 0.995E-03 0.144E+02 -.882E+02 -.812E+02 -.205E+02 0.879E+02 0.774E+02 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-.912E-04 -.196E-04 -.556E+00 0.289E+02 -.419E+00 0.132E+01 -.284E+02 0.881E+00 0.130E+01 0.106E+01 0.357E+00 -.238E-04 -.113E-03 0.137E-04 -.281E+02 0.898E+01 -.266E+02 0.315E+02 -.950E+01 0.310E+02 -.225E+01 0.287E+00 -.293E+01 0.869E-04 -.575E-04 0.422E-04 -.503E+01 -.941E+01 0.113E+02 0.495E+01 0.945E+01 -.110E+02 0.161E-01 -.130E-01 0.897E-01 -.215E-03 0.317E-03 0.422E-04 0.345E+02 -.158E+02 0.213E+02 -.331E+02 0.152E+02 -.208E+02 0.165E+00 -.826E-01 0.996E-01 -.304E-03 -.683E-04 0.114E-03 -.193E+02 0.150E+02 0.195E+02 0.181E+02 -.152E+02 -.188E+02 -.329E+00 -.352E-01 0.264E+00 -.158E-04 -.232E-03 0.479E-04 0.803E+01 -.303E+02 0.218E+02 -.821E+01 0.307E+02 -.246E+02 0.519E+00 -.303E+00 0.269E+01 -.231E-03 -.107E-03 0.339E-03 -.350E+01 0.214E+02 -.449E+02 -.185E+00 -.232E+02 0.502E+02 0.751E+00 0.203E+01 -.248E+01 -.101E-03 -.106E-03 0.940E-04 0.166E+02 -.316E+02 -.222E+02 -.164E+02 0.324E+02 0.229E+02 0.907E+00 -.191E+01 -.118E+01 -.908E-04 0.141E-03 0.151E-03 0.347E+02 -.135E+02 -.141E+02 -.349E+02 0.139E+02 0.133E+02 0.151E+01 -.792E+00 -.701E+00 0.391E-05 -.523E-04 0.332E-04 0.940E+01 0.186E+00 -.437E+02 -.747E+01 0.520E+00 0.499E+02 -.162E-01 -.506E+00 -.363E+01 -.598E-04 -.610E-04 -.192E-04 0.263E+02 0.250E+02 -.101E+02 -.256E+02 -.246E+02 0.954E+01 0.107E+01 0.136E+01 -.252E+00 0.490E-04 -.187E-03 -.812E-04 0.176E+02 0.374E+01 0.341E+02 -.169E+02 -.457E+01 -.318E+02 0.350E+00 -.152E+00 0.985E+00 0.131E-03 -.573E-03 0.136E-02 -.291E+00 0.237E+02 -.168E+02 -.229E+01 -.380E+02 0.339E+02 0.773E+00 0.387E+01 -.438E+01 -.515E-03 -.103E-02 0.744E-05 ----------------------------------------------------------------------------------------------- 0.870E+01 -.190E+02 0.377E+02 0.266E-13 -.142E-13 -.711E-14 -.869E+01 0.190E+02 -.377E+02 -.501E-02 -.913E-02 0.719E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.91851 6.05045 6.79140 1.839213 -0.706720 -1.164593 12.74389 5.17821 6.31519 0.992601 1.125890 1.692477 12.88356 0.50849 5.05368 -0.423440 2.144314 -3.368970 1.26129 9.62523 8.17889 -1.379850 -0.376637 1.183803 1.10591 6.04882 5.91002 5.794644 0.306686 -3.236792 4.18791 4.22664 6.64038 -4.637515 0.801789 -4.746897 13.92251 3.19577 4.50955 3.160159 11.948263 -13.984616 14.08150 6.43641 7.04634 -4.728496 -2.033504 -0.533968 11.68136 4.71880 7.68606 -4.461245 -1.196527 -1.642084 14.33734 5.45147 3.47034 -1.356023 -1.455069 1.810853 14.63811 9.54606 10.14403 1.335038 0.039033 -1.749029 4.05714 7.57767 6.38919 -1.775150 -2.451485 0.523173 1.43920 7.53088 5.82811 -0.565793 0.253164 -0.139949 0.45443 5.34375 7.25293 1.836921 0.222960 -1.464547 1.13466 5.24442 4.24569 -0.897980 0.901904 1.609073 4.84727 3.98141 4.98072 -0.630862 0.602807 2.667267 2.81064 3.07300 6.40182 2.070099 1.534899 0.820677 5.04128 4.10222 7.74220 1.119604 -0.232312 1.394375 0.55763 9.68699 4.10213 -0.062864 0.031867 0.393797 12.27570 6.02663 4.24456 1.528247 -0.717022 0.570369 1.20865 3.15119 3.23354 -1.498750 -0.179297 0.951643 14.32747 6.60384 5.50867 0.337931 0.162655 -0.145214 14.84615 5.22043 7.84178 -2.932214 0.190232 2.786612 13.57248 7.76582 7.85491 1.071130 -1.121463 -0.546006 10.26261 5.57849 8.16275 1.303583 -0.380878 -1.465444 11.86845 4.90051 9.03297 1.908349 0.199442 2.610369 10.69148 3.23303 7.82474 1.819686 1.732192 -0.786462 12.51549 1.13920 3.52501 1.044016 -0.976907 3.247979 13.79392 2.48945 5.35939 -1.811037 -10.370275 12.712105 ----------------------------------------------------------------------------------- total drift: 0.011385 0.002094 -0.010403 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -85.7635882601 eV energy without entropy= -85.6832856613 energy(sigma->0) = -85.73682073 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.064 1.753 0.003 2.819 2 1.041 1.885 0.006 2.932 3 1.127 1.598 0.001 2.727 4 0.954 0.435 0.003 1.392 5 0.746 0.845 0.117 1.709 6 0.704 0.797 0.071 1.572 7 0.863 0.721 0.085 1.669 8 0.702 0.809 0.159 1.670 9 0.680 0.927 0.134 1.741 10 1.326 2.540 0.001 3.866 11 0.103 0.000 0.000 0.103 12 0.094 0.000 0.000 0.094 13 0.141 0.001 0.000 0.142 14 0.144 0.003 0.000 0.147 15 0.105 0.000 0.000 0.106 16 0.120 0.000 0.000 0.120 17 0.121 0.000 0.000 0.122 18 0.156 0.001 0.000 0.157 19 0.099 0.000 0.000 0.099 20 0.084 0.000 0.000 0.084 21 0.099 0.000 0.000 0.099 22 0.133 0.001 0.000 0.134 23 0.153 0.002 0.000 0.155 24 0.125 0.001 0.000 0.126 25 0.129 0.000 0.000 0.130 26 0.162 0.001 0.000 0.163 27 0.123 0.000 0.000 0.123 28 0.098 0.000 0.000 0.099 29 0.205 0.002 0.000 0.207 -------------------------------------------------- tot 11.60 12.32 0.58 24.51 total amount of memory used by VASP MPI-rank0 411355. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3188. 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): 30.071 User time (sec): 28.508 System time (sec): 1.563 Elapsed time (sec): 30.185 Maximum memory used (kb): 1201688. Average memory used (kb): N/A Minor page faults: 187173 Major page faults: 0 Voluntary context switches: 417