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 22:50:06 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 0.310 0.446 0.518- 4 1.72 5 1.76 6 1.76 2 0.726 0.507 0.552- 8 1.74 9 1.75 7 1.76 3 0.577 0.463 0.420- 28 1.03 29 1.04 7 1.69 4 0.377 0.559 0.539- 11 1.48 12 1.48 10 1.66 1 1.72 5 0.195 0.455 0.494- 15 1.49 14 1.50 13 1.50 1 1.76 6 0.355 0.310 0.523- 16 1.49 17 1.49 18 1.50 1 1.76 7 0.687 0.489 0.415- 20 1.48 21 1.49 3 1.69 2 1.76 8 0.829 0.568 0.579- 22 1.50 23 1.50 24 1.50 2 1.74 9 0.661 0.456 0.662- 27 1.49 25 1.49 26 1.50 2 1.75 10 0.448 0.583 0.436- 19 0.95 4 1.66 11 0.319 0.658 0.553- 4 1.48 12 0.438 0.541 0.636- 4 1.48 13 0.170 0.576 0.491- 5 1.50 14 0.143 0.398 0.584- 5 1.50 15 0.170 0.402 0.385- 5 1.49 16 0.417 0.289 0.428- 6 1.49 17 0.279 0.229 0.515- 6 1.49 18 0.405 0.292 0.630- 6 1.50 19 0.427 0.601 0.363- 10 0.95 20 0.711 0.592 0.353- 7 1.48 21 0.728 0.390 0.362- 7 1.49 22 0.874 0.591 0.470- 8 1.50 23 0.888 0.493 0.647- 8 1.50 24 0.820 0.676 0.642- 8 1.50 25 0.578 0.522 0.681- 9 1.49 26 0.718 0.467 0.765- 9 1.50 27 0.637 0.337 0.648- 9 1.49 28 0.549 0.392 0.386- 3 1.03 29 0.527 0.522 0.428- 3 1.04 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) 0.310315920 0.445523100 0.517740910 0.726108360 0.506737500 0.552253830 0.576653270 0.462769990 0.419547200 0.377122700 0.559469570 0.539414350 0.194831310 0.454838510 0.494033300 0.354703440 0.309893610 0.523118580 0.686979040 0.489102830 0.415447310 0.828859260 0.568062880 0.579296310 0.661482070 0.456399580 0.662327980 0.447870160 0.582883350 0.435610730 0.319352100 0.658341240 0.552730240 0.437531280 0.540861240 0.635667510 0.170243030 0.575631110 0.491277940 0.143390850 0.397697030 0.584201750 0.170229010 0.402321070 0.385381830 0.416938030 0.288787730 0.428207670 0.278955770 0.229337510 0.515318700 0.404533960 0.291667840 0.629583430 0.427322730 0.601118540 0.363199640 0.711217590 0.591576650 0.353062730 0.728364710 0.390227490 0.361548200 0.873906790 0.591078150 0.470376100 0.887709570 0.492812430 0.646569720 0.820273240 0.675792230 0.641756490 0.578297980 0.522039320 0.681020990 0.718131150 0.467307150 0.765210600 0.637121950 0.336692230 0.647809180 0.549180410 0.391751960 0.386306160 0.526808300 0.522246500 0.428401160 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) 0.31031592 0.44552310 0.51774091 0.72610836 0.50673750 0.55225383 0.57665327 0.46276999 0.41954720 0.37712270 0.55946957 0.53941435 0.19483131 0.45483851 0.49403330 0.35470344 0.30989361 0.52311858 0.68697904 0.48910283 0.41544731 0.82885926 0.56806288 0.57929631 0.66148207 0.45639958 0.66232798 0.44787016 0.58288335 0.43561073 0.31935210 0.65834124 0.55273024 0.43753128 0.54086124 0.63566751 0.17024303 0.57563111 0.49127794 0.14339085 0.39769703 0.58420175 0.17022901 0.40232107 0.38538183 0.41693803 0.28878773 0.42820767 0.27895577 0.22933751 0.51531870 0.40453396 0.29166784 0.62958343 0.42732273 0.60111854 0.36319964 0.71121759 0.59157665 0.35306273 0.72836471 0.39022749 0.36154820 0.87390679 0.59107815 0.47037610 0.88770957 0.49281243 0.64656972 0.82027324 0.67579223 0.64175649 0.57829798 0.52203932 0.68102099 0.71813115 0.46730715 0.76521060 0.63712195 0.33669223 0.64780918 0.54918041 0.39175196 0.38630616 0.52680830 0.52224650 0.42840116 position of ions in cartesian coordinates (Angst): 4.65473880 5.34627720 6.21289092 10.89162540 6.08085000 6.62704596 8.64979905 5.55323988 5.03456640 5.65684050 6.71363484 6.47297220 2.92246965 5.45806212 5.92839960 5.32055160 3.71872332 6.27742296 10.30468560 5.86923396 4.98536772 12.43288890 6.81675456 6.95155572 9.92223105 5.47679496 7.94793576 6.71805240 6.99460020 5.22732876 4.79028150 7.90009488 6.63276288 6.56296920 6.49033488 7.62801012 2.55364545 6.90757332 5.89533528 2.15086275 4.77236436 7.01042100 2.55343515 4.82785284 4.62458196 6.25407045 3.46545276 5.13849204 4.18433655 2.75205012 6.18382440 6.06800940 3.50001408 7.55500116 6.40984095 7.21342248 4.35839568 10.66826385 7.09891980 4.23675276 10.92547065 4.68272988 4.33857840 13.10860185 7.09293780 5.64451320 13.31564355 5.91374916 7.75883664 12.30409860 8.10950676 7.70107788 8.67446970 6.26447184 8.17225188 10.77196725 5.60768580 9.18252720 9.55682925 4.04030676 7.77371016 8.23770615 4.70102352 4.63567392 7.90212450 6.26695800 5.14081392 -------------------------------------------------------------------------------------------------------- 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 411353. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3186. 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 2423 Maximum index for augmentation-charges 4329 (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 : 424 total energy-change (2. order) : 0.4121924E+03 (-0.1592007E+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 = 2080.62653194 -Hartree energ DENC = -3587.00280204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.41236131 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.02261227 eigenvalues EBANDS = -342.48644235 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 412.19241814 eV energy without entropy = 412.21503041 energy(sigma->0) = 412.19995557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4211218E+03 (-0.4026711E+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 = 2080.62653194 -Hartree energ DENC = -3587.00280204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.41236131 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00645888 eigenvalues EBANDS = -763.63727476 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.92934312 eV energy without entropy = -8.93580200 energy(sigma->0) = -8.93149608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.1315664E+03 (-0.1309370E+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 = 2080.62653194 -Hartree energ DENC = -3587.00280204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.41236131 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01336107 eigenvalues EBANDS = -895.21060986 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.49577603 eV energy without entropy = -140.50913710 energy(sigma->0) = -140.50022972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8179182E+01 (-0.8160771E+01) 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 = 2080.62653194 -Hartree energ DENC = -3587.00280204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.41236131 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01532824 eigenvalues EBANDS = -903.39175928 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.67495829 eV energy without entropy = -148.69028652 energy(sigma->0) = -148.68006770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2025269E+00 (-0.2024136E+00) number of electron 64.0000027 magnetization augmentation part 1.0406471 magnetization Broyden mixing: rms(total) = 0.24969E+01 rms(broyden)= 0.24958E+01 rms(prec ) = 0.28118E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2080.62653194 -Hartree energ DENC = -3587.00280204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.41236131 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01543165 eigenvalues EBANDS = -903.59438957 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.87748515 eV energy without entropy = -148.89291681 energy(sigma->0) = -148.88262904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) : 0.1258160E+02 (-0.3619936E+01) number of electron 64.0000025 magnetization augmentation part 0.6112604 magnetization Broyden mixing: rms(total) = 0.13244E+01 rms(broyden)= 0.13242E+01 rms(prec ) = 0.14187E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2908 1.2908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2080.62653194 -Hartree energ DENC = -3700.50277917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 82.15436972 PAW double counting = 3197.06042917 -3098.38400857 entropy T*S EENTRO = 0.01482694 eigenvalues EBANDS = -783.91124782 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.29588636 eV energy without entropy = -136.31071330 energy(sigma->0) = -136.30082868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.1523001E+01 (-0.5221808E+00) number of electron 64.0000025 magnetization augmentation part 0.4754129 magnetization Broyden mixing: rms(total) = 0.59753E+00 rms(broyden)= 0.59728E+00 rms(prec ) = 0.66062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3223 1.3223 1.3223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2080.62653194 -Hartree energ DENC = -3747.76488459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.06295265 PAW double counting = 5453.11554985 -5354.97500324 entropy T*S EENTRO = 0.01237645 eigenvalues EBANDS = -738.49639960 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.77288512 eV energy without entropy = -134.78526156 energy(sigma->0) = -134.77701060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.6262293E+00 (-0.8971280E-01) number of electron 64.0000025 magnetization augmentation part 0.5043717 magnetization Broyden mixing: rms(total) = 0.21602E+00 rms(broyden)= 0.21600E+00 rms(prec ) = 0.25938E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4937 2.2200 1.1305 1.1305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2080.62653194 -Hartree energ DENC = -3767.42032586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.78372706 PAW double counting = 6307.79598142 -6209.84509934 entropy T*S EENTRO = 0.01404026 eigenvalues EBANDS = -719.74750272 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.14665580 eV energy without entropy = -134.16069607 energy(sigma->0) = -134.15133589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.1795447E+00 (-0.2959203E-01) number of electron 64.0000025 magnetization augmentation part 0.5121392 magnetization Broyden mixing: rms(total) = 0.59155E-01 rms(broyden)= 0.59106E-01 rms(prec ) = 0.97941E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4225 2.2171 1.0438 1.2146 1.2146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2080.62653194 -Hartree energ DENC = -3789.92674387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.31510414 PAW double counting = 6781.12440464 -6683.31369924 entropy T*S EENTRO = 0.01593945 eigenvalues EBANDS = -698.45463959 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.96711110 eV energy without entropy = -133.98305055 energy(sigma->0) = -133.97242425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.2455633E-01 (-0.7112766E-02) number of electron 64.0000025 magnetization augmentation part 0.5051311 magnetization Broyden mixing: rms(total) = 0.41836E-01 rms(broyden)= 0.41816E-01 rms(prec ) = 0.69871E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5014 2.1164 2.1164 0.9378 1.1682 1.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2080.62653194 -Hartree energ DENC = -3798.70179488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.64645460 PAW double counting = 6784.49018381 -6686.67137955 entropy T*S EENTRO = 0.01693019 eigenvalues EBANDS = -689.99547232 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.94255477 eV energy without entropy = -133.95948496 energy(sigma->0) = -133.94819817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1014451E-01 (-0.1191658E-02) number of electron 64.0000025 magnetization augmentation part 0.5054666 magnetization Broyden mixing: rms(total) = 0.18880E-01 rms(broyden)= 0.18876E-01 rms(prec ) = 0.43468E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5007 2.3660 2.3660 0.9751 0.9751 1.1611 1.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2080.62653194 -Hartree energ DENC = -3803.81862287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.75594938 PAW double counting = 6741.07453185 -6643.22024332 entropy T*S EENTRO = 0.01647776 eigenvalues EBANDS = -685.01302644 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.93241026 eV energy without entropy = -133.94888802 energy(sigma->0) = -133.93790285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.4607863E-02 (-0.7266341E-03) number of electron 64.0000025 magnetization augmentation part 0.5060697 magnetization Broyden mixing: rms(total) = 0.14460E-01 rms(broyden)= 0.14457E-01 rms(prec ) = 0.30707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5881 3.0001 2.5619 0.9424 1.1703 1.1703 1.1360 1.1360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2080.62653194 -Hartree energ DENC = -3808.87316626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.91198086 PAW double counting = 6740.05438388 -6642.18790681 entropy T*S EENTRO = 0.01647565 eigenvalues EBANDS = -680.12209309 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.92780240 eV energy without entropy = -133.94427805 energy(sigma->0) = -133.93329428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1554596E-02 (-0.5273438E-03) number of electron 64.0000025 magnetization augmentation part 0.5055795 magnetization Broyden mixing: rms(total) = 0.10321E-01 rms(broyden)= 0.10319E-01 rms(prec ) = 0.18988E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6803 3.6617 2.3789 2.1390 1.1322 1.1322 0.9639 1.0174 1.0174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2080.62653194 -Hartree energ DENC = -3813.18184781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.98563610 PAW double counting = 6715.59212636 -6617.70815287 entropy T*S EENTRO = 0.01703653 eigenvalues EBANDS = -675.90667868 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.92935700 eV energy without entropy = -133.94639353 energy(sigma->0) = -133.93503584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.8094450E-02 (-0.4293285E-03) number of electron 64.0000025 magnetization augmentation part 0.5055192 magnetization Broyden mixing: rms(total) = 0.92711E-02 rms(broyden)= 0.92652E-02 rms(prec ) = 0.13276E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7116 4.3215 2.3974 2.3974 1.2119 1.2119 1.0213 1.0213 0.9664 0.8554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2080.62653194 -Hartree energ DENC = -3816.05238653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.03659986 PAW double counting = 6721.16452648 -6623.27964549 entropy T*S EENTRO = 0.01731491 eigenvalues EBANDS = -673.09638405 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.93745144 eV energy without entropy = -133.95476635 energy(sigma->0) = -133.94322308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4759117E-02 (-0.1510506E-03) number of electron 64.0000025 magnetization augmentation part 0.5062182 magnetization Broyden mixing: rms(total) = 0.45192E-02 rms(broyden)= 0.45156E-02 rms(prec ) = 0.73651E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7210 4.8613 2.3984 2.3984 1.1105 1.1105 1.2589 1.2589 1.0520 0.8804 0.8804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2080.62653194 -Hartree energ DENC = -3816.80320951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.03056661 PAW double counting = 6716.99353563 -6619.11110199 entropy T*S EENTRO = 0.01701267 eigenvalues EBANDS = -672.34153735 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.94221056 eV energy without entropy = -133.95922324 energy(sigma->0) = -133.94788145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3916754E-02 (-0.9870396E-04) number of electron 64.0000025 magnetization augmentation part 0.5060811 magnetization Broyden mixing: rms(total) = 0.55150E-02 rms(broyden)= 0.55121E-02 rms(prec ) = 0.72611E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7538 5.4937 2.6706 2.3832 1.0865 1.0865 1.3707 1.1827 1.1827 1.0220 1.0220 0.7907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2080.62653194 -Hartree energ DENC = -3817.08973640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.02179483 PAW double counting = 6719.48814076 -6621.60764459 entropy T*S EENTRO = 0.01699412 eigenvalues EBANDS = -672.04819940 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.94612732 eV energy without entropy = -133.96312143 energy(sigma->0) = -133.95179202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2023865E-02 (-0.1681145E-04) number of electron 64.0000025 magnetization augmentation part 0.5062669 magnetization Broyden mixing: rms(total) = 0.33334E-02 rms(broyden)= 0.33330E-02 rms(prec ) = 0.47502E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8721 6.3241 3.0673 2.3522 1.6990 1.6990 1.1155 1.1155 1.1895 1.1895 0.8974 0.8974 0.9189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2080.62653194 -Hartree energ DENC = -3817.16430090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.01368498 PAW double counting = 6720.80800517 -6622.92665395 entropy T*S EENTRO = 0.01712158 eigenvalues EBANDS = -671.96853143 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.94815118 eV energy without entropy = -133.96527276 energy(sigma->0) = -133.95385837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2995623E-02 (-0.5866653E-04) number of electron 64.0000025 magnetization augmentation part 0.5059941 magnetization Broyden mixing: rms(total) = 0.22692E-02 rms(broyden)= 0.22673E-02 rms(prec ) = 0.30198E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8844 7.0145 3.4405 2.2686 2.2686 1.0721 1.0721 1.2326 1.1704 1.1704 0.9684 0.8857 0.9667 0.9667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2080.62653194 -Hartree energ DENC = -3817.32073718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.00920821 PAW double counting = 6723.85318940 -6625.97159015 entropy T*S EENTRO = 0.01718111 eigenvalues EBANDS = -671.81092157 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.95114680 eV energy without entropy = -133.96832791 energy(sigma->0) = -133.95687384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.7211359E-03 (-0.6328139E-05) number of electron 64.0000025 magnetization augmentation part 0.5060118 magnetization Broyden mixing: rms(total) = 0.15673E-02 rms(broyden)= 0.15668E-02 rms(prec ) = 0.20592E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8850 7.4253 3.4918 2.3638 2.3638 1.1317 1.1317 1.1958 1.1958 1.1943 1.1943 0.9609 0.9609 0.9621 0.8172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2080.62653194 -Hartree energ DENC = -3817.30507167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.00552458 PAW double counting = 6723.25835637 -6625.37722681 entropy T*S EENTRO = 0.01714233 eigenvalues EBANDS = -671.82311612 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.95186794 eV energy without entropy = -133.96901027 energy(sigma->0) = -133.95758205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.5513702E-03 (-0.7046932E-05) number of electron 64.0000025 magnetization augmentation part 0.5059668 magnetization Broyden mixing: rms(total) = 0.86611E-03 rms(broyden)= 0.86538E-03 rms(prec ) = 0.12671E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9638 7.7958 4.1136 2.5616 2.5616 1.8699 1.1035 1.1035 1.2001 1.2001 1.2151 1.0077 1.0077 0.9303 0.9303 0.8555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2080.62653194 -Hartree energ DENC = -3817.32550669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.00591317 PAW double counting = 6722.95749968 -6625.07661420 entropy T*S EENTRO = 0.01712465 eigenvalues EBANDS = -671.80335929 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.95241931 eV energy without entropy = -133.96954396 energy(sigma->0) = -133.95812753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 416 total energy-change (2. order) :-0.5437855E-03 (-0.3848702E-05) number of electron 64.0000025 magnetization augmentation part 0.5059631 magnetization Broyden mixing: rms(total) = 0.51316E-03 rms(broyden)= 0.51293E-03 rms(prec ) = 0.66766E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0008 8.3230 4.8567 2.7772 2.4391 1.9852 1.1020 1.1020 1.4009 1.1589 1.1589 1.0219 1.0219 0.9335 0.9335 0.9333 0.8654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2080.62653194 -Hartree energ DENC = -3817.33524471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.00605546 PAW double counting = 6722.36096662 -6624.47962600 entropy T*S EENTRO = 0.01712951 eigenvalues EBANDS = -671.79476735 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.95296310 eV energy without entropy = -133.97009261 energy(sigma->0) = -133.95867293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.9008862E-04 (-0.5848946E-06) number of electron 64.0000025 magnetization augmentation part 0.5060164 magnetization Broyden mixing: rms(total) = 0.30216E-03 rms(broyden)= 0.30203E-03 rms(prec ) = 0.41158E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0587 8.3603 5.4028 2.8437 2.5397 2.1973 2.1973 1.1056 1.1056 1.1587 1.1587 1.0318 1.0318 1.1956 0.9556 0.9556 0.9008 0.8569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2080.62653194 -Hartree energ DENC = -3817.34174395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.00610433 PAW double counting = 6722.25571305 -6624.37425071 entropy T*S EENTRO = 0.01713889 eigenvalues EBANDS = -671.78853817 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.95305318 eV energy without entropy = -133.97019207 energy(sigma->0) = -133.95876615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 313 total energy-change (2. order) :-0.9241807E-04 (-0.6658710E-06) number of electron 64.0000025 magnetization augmentation part 0.5060078 magnetization Broyden mixing: rms(total) = 0.13795E-03 rms(broyden)= 0.13775E-03 rms(prec ) = 0.18591E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0675 8.7204 5.9523 3.2364 2.4623 2.1285 2.1285 1.1070 1.1070 1.3845 1.1439 1.1439 1.0200 1.0200 1.0464 0.9567 0.9567 0.8506 0.8506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2080.62653194 -Hartree energ DENC = -3817.35441804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.00647692 PAW double counting = 6722.30845561 -6624.42701236 entropy T*S EENTRO = 0.01714901 eigenvalues EBANDS = -671.77632012 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.95314560 eV energy without entropy = -133.97029461 energy(sigma->0) = -133.95886194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1589048E-04 (-0.1906300E-06) number of electron 64.0000025 magnetization augmentation part 0.5059906 magnetization Broyden mixing: rms(total) = 0.16634E-03 rms(broyden)= 0.16629E-03 rms(prec ) = 0.19955E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0516 8.8761 6.1125 3.4388 2.4723 2.3087 1.6595 1.6595 1.1063 1.1063 1.0568 1.0568 1.1838 1.1838 1.0164 1.0164 1.0378 0.9160 0.8863 0.8863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2080.62653194 -Hartree energ DENC = -3817.35637218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.00653951 PAW double counting = 6722.32510771 -6624.44368265 entropy T*S EENTRO = 0.01714470 eigenvalues EBANDS = -671.77442196 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.95316149 eV energy without entropy = -133.97030620 energy(sigma->0) = -133.95887639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 306 total energy-change (2. order) :-0.8741529E-05 (-0.7693390E-07) number of electron 64.0000025 magnetization augmentation part 0.5059906 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2080.62653194 -Hartree energ DENC = -3817.35635704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.00646222 PAW double counting = 6722.27952708 -6624.39810973 entropy T*S EENTRO = 0.01713643 eigenvalues EBANDS = -671.77435255 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.95317023 eV energy without entropy = -133.97030666 energy(sigma->0) = -133.95888238 -------------------------------------------------------------------------------------------------------- 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 -72.6538 2 -71.6478 3 -71.3686 4 -93.5554 5 -93.1605 6 -93.2355 7 -92.2802 8 -92.4566 9 -92.4211 10 -80.9803 11 -40.4204 12 -40.3194 13 -40.3158 14 -40.2139 15 -40.2314 16 -40.3497 17 -40.4637 18 -40.2984 19 -45.5029 20 -39.4221 21 -39.2856 22 -39.7105 23 -39.5950 24 -39.5716 25 -39.5996 26 -39.5643 27 -39.5990 28 -42.3007 29 -41.9184 E-fermi : -4.7330 XC(G=0): -1.8415 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occupation 1 -25.6367 2.00000 2 -20.4600 2.00000 3 -19.8685 2.00000 4 -19.2194 2.00000 5 -14.2832 2.00000 6 -13.2134 2.00000 7 -12.7880 2.00000 8 -12.4853 2.00000 9 -12.4632 2.00000 10 -11.8640 2.00000 11 -10.9750 2.00000 12 -10.7910 2.00000 13 -9.6416 2.00000 14 -9.3756 2.00000 15 -9.2768 2.00000 16 -8.7702 2.00000 17 -8.6426 2.00000 18 -8.4361 2.00000 19 -8.2537 2.00000 20 -8.0791 2.00000 21 -7.8531 2.00000 22 -7.7230 2.00000 23 -7.6721 2.00000 24 -7.4913 2.00000 25 -7.1670 2.00000 26 -7.0072 2.00000 27 -6.9483 2.00000 28 -6.7872 2.00000 29 -6.6135 2.00000 30 -6.0871 2.00000 31 -5.1185 2.02008 32 -4.8928 1.97954 33 -0.7095 -0.00000 34 -0.4366 -0.00000 35 -0.0253 -0.00000 36 0.1794 -0.00000 37 0.2727 -0.00000 38 0.4209 -0.00000 39 0.4865 -0.00000 40 0.5874 -0.00000 41 0.6753 0.00000 42 0.7562 0.00000 43 0.8809 0.00000 44 1.0264 0.00000 45 1.0803 0.00000 46 1.1024 0.00000 47 1.1355 0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -25.6366 2.00000 2 -20.4600 2.00000 3 -19.8685 2.00000 4 -19.2194 2.00000 5 -14.2832 2.00000 6 -13.2134 2.00000 7 -12.7880 2.00000 8 -12.4852 2.00000 9 -12.4632 2.00000 10 -11.8638 2.00000 11 -10.9749 2.00000 12 -10.7908 2.00000 13 -9.6414 2.00000 14 -9.3756 2.00000 15 -9.2767 2.00000 16 -8.7701 2.00000 17 -8.6426 2.00000 18 -8.4361 2.00000 19 -8.2535 2.00000 20 -8.0790 2.00000 21 -7.8532 2.00000 22 -7.7229 2.00000 23 -7.6720 2.00000 24 -7.4913 2.00000 25 -7.1670 2.00000 26 -7.0072 2.00000 27 -6.9482 2.00000 28 -6.7871 2.00000 29 -6.6133 2.00000 30 -6.0871 2.00000 31 -5.1183 2.02014 32 -4.8928 1.97944 33 -0.7168 -0.00000 34 -0.3831 -0.00000 35 0.0293 -0.00000 36 0.1805 -0.00000 37 0.2828 -0.00000 38 0.4476 -0.00000 39 0.4678 -0.00000 40 0.5943 0.00000 41 0.7108 0.00000 42 0.8285 0.00000 43 0.8508 0.00000 44 0.9375 0.00000 45 0.9722 0.00000 46 1.0326 0.00000 47 1.1081 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.827 16.601 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 16.601 19.934 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -7.176 -0.003 -0.002 -9.916 -0.004 -0.003 -0.000 -0.000 -0.003 -7.126 -0.008 -0.004 -9.838 -0.013 -0.000 -0.000 -0.002 -0.008 -7.174 -0.003 -0.013 -9.914 -0.000 -0.000 -9.916 -0.004 -0.003 -13.048 -0.007 -0.005 -0.000 -0.000 -0.004 -9.838 -0.013 -0.007 -12.927 -0.021 -0.001 -0.001 -0.003 -0.013 -9.914 -0.005 -0.021 -13.045 total augmentation occupancy for first ion, spin component: 1 7.585 -3.482 0.011 0.018 0.034 -0.004 -0.007 -0.010 -3.482 1.675 0.009 -0.011 -0.020 0.001 0.004 0.006 0.011 0.009 2.377 0.017 0.033 -0.437 -0.010 -0.009 0.018 -0.011 0.017 2.067 0.056 -0.010 -0.246 -0.033 0.034 -0.020 0.033 0.056 2.357 -0.010 -0.033 -0.431 -0.004 0.001 -0.437 -0.010 -0.010 0.088 0.003 0.003 -0.007 0.004 -0.010 -0.246 -0.033 0.003 0.034 0.010 -0.010 0.006 -0.009 -0.033 -0.431 0.003 0.010 0.086 ------------------------ 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 2197.55710 -50.93552 -65.99704 217.74939 -74.52369 42.94196 Hartree 2507.36635 668.53549 641.45450 136.79720 -56.79517 38.09793 E(xc) -230.72915 -231.62160 -231.60576 -0.01574 -0.00365 0.10477 Local -5343.79883 -1274.59962 -1227.03429 -350.50554 131.09054 -76.59319 n-local 109.23615 106.84369 104.16008 2.61363 0.50710 0.37965 augment -20.36949 -19.95455 -20.97572 -0.02619 0.24256 -0.28403 Kinetic 778.32134 795.59013 792.69615 -9.21742 -0.59341 -5.37678 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 3.0527649 -0.6726932 -1.8327950 -2.6046555 -0.0757088 -0.7296809 in kB 2.2643846 -0.4989693 -1.3594734 -1.9320000 -0.0561569 -0.5412399 external PRESSURE = 0.1353140 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 ----------------------------------------------------------------------------------------------- 0.853E+02 0.316E+02 -.196E+02 -.857E+02 -.308E+02 0.195E+02 0.254E-01 -.122E+01 0.300E-02 -.197E-03 0.583E-04 0.633E-04 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0.143E+01 0.457E+02 -.165E+02 -.220E+01 -.487E+02 0.162E+02 0.748E+00 0.294E+01 0.369E+00 0.432E-05 0.128E-04 0.171E-04 0.211E+02 0.751E+02 0.453E+02 -.234E+02 -.805E+02 -.477E+02 0.281E+01 0.572E+01 0.263E+01 0.372E-04 0.606E-04 -.361E-05 0.844E+01 -.287E+02 0.106E+02 -.119E+02 0.325E+02 -.996E+01 0.431E+01 -.421E+01 -.668E+00 0.123E-03 -.903E-04 -.223E-04 ----------------------------------------------------------------------------------------------- 0.182E+02 0.933E+00 0.151E+02 -.622E-13 0.426E-13 0.160E-13 -.183E+02 -.921E+00 -.151E+02 -.250E-03 0.121E-03 0.393E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.65474 5.34628 6.21289 -0.311121 -0.426773 -0.081886 10.89163 6.08085 6.62705 0.036234 0.044543 -0.001902 8.64980 5.55324 5.03457 0.103347 -1.150574 -0.273320 5.65684 6.71363 6.47297 -0.219835 0.234409 0.559931 2.92247 5.45806 5.92840 -0.132043 0.126627 0.002526 5.32055 3.71872 6.27742 0.123388 -0.120030 0.094611 10.30469 5.86923 4.98537 0.381602 -0.293355 0.120544 12.43289 6.81675 6.95156 0.073511 0.042564 0.056761 9.92223 5.47679 7.94794 0.136618 0.019010 0.019980 6.71805 6.99460 5.22733 -1.141737 1.110099 0.848207 4.79028 7.90009 6.63276 -0.139558 0.153670 0.047810 6.56297 6.49033 7.62801 -0.019213 0.011233 -0.067951 2.55365 6.90757 5.89534 0.031177 -0.073549 -0.005034 2.15086 4.77236 7.01042 0.063607 0.010452 -0.024279 2.55344 4.82785 4.62458 0.036547 -0.014192 0.006723 6.25407 3.46545 5.13849 -0.034394 0.005149 -0.014955 4.18434 2.75205 6.18382 -0.009998 0.056659 0.001631 6.06801 3.50001 7.55500 -0.047447 0.031192 -0.063502 6.40984 7.21342 4.35840 -0.519370 0.378348 -1.121076 10.66826 7.09892 4.23675 0.076523 0.190993 -0.093487 10.92547 4.68273 4.33858 0.232092 -0.078048 -0.096199 13.10860 7.09294 5.64451 -0.013058 -0.001721 0.016829 13.31564 5.91375 7.75884 -0.019355 0.029827 -0.028105 12.30410 8.10951 7.70108 0.007863 -0.043764 -0.022891 8.67447 6.26447 8.17225 0.034398 -0.005916 0.023031 10.77197 5.60769 9.18253 -0.055006 -0.011248 -0.065503 9.55683 4.04031 7.77371 -0.020737 -0.025584 0.017426 8.23771 4.70102 4.63567 0.462955 0.234669 0.152829 7.90212 6.26696 5.14081 0.883011 -0.434688 -0.008748 ----------------------------------------------------------------------------------- total drift: -0.027249 0.011876 0.001943 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -133.9531702338 eV energy without entropy= -133.9703066596 energy(sigma->0) = -133.95888238 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.969 2.202 0.006 3.177 2 0.970 2.200 0.006 3.175 3 0.967 2.257 0.012 3.236 4 0.685 0.989 0.270 1.943 5 0.693 0.985 0.165 1.843 6 0.693 0.990 0.163 1.846 7 0.681 1.000 0.252 1.933 8 0.690 0.991 0.171 1.852 9 0.690 0.986 0.170 1.846 10 1.246 2.995 0.011 4.252 11 0.153 0.001 0.000 0.154 12 0.151 0.001 0.000 0.152 13 0.149 0.001 0.000 0.150 14 0.150 0.001 0.000 0.150 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 18 0.149 0.001 0.000 0.150 19 0.160 0.006 0.000 0.167 20 0.153 0.001 0.000 0.154 21 0.153 0.001 0.000 0.154 22 0.150 0.001 0.000 0.151 23 0.150 0.001 0.000 0.151 24 0.150 0.001 0.000 0.151 25 0.151 0.001 0.000 0.152 26 0.150 0.001 0.000 0.150 27 0.150 0.001 0.000 0.151 28 0.158 0.004 0.000 0.162 29 0.150 0.006 0.000 0.156 -------------------------------------------------- tot 11.16 15.62 1.23 28.01 total amount of memory used by VASP MPI-rank0 411353. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3186. 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): 23.276 User time (sec): 21.890 System time (sec): 1.386 Elapsed time (sec): 23.393 Maximum memory used (kb): 1186404. Average memory used (kb): N/A Minor page faults: 159863 Major page faults: 0 Voluntary context switches: 344