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 22:27:58 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 0.286 0.462 0.520- 4 1.74 5 1.76 6 1.76 2 0.748 0.491 0.550- 8 1.74 9 1.75 7 1.75 3 0.596 0.448 0.417- 28 1.02 29 1.02 7 1.71 4 0.355 0.577 0.541- 12 1.49 11 1.49 10 1.67 1 1.74 5 0.171 0.473 0.496- 13 1.49 14 1.49 15 1.49 1 1.76 6 0.331 0.327 0.525- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.709 0.473 0.414- 21 1.50 20 1.50 3 1.71 2 1.75 8 0.851 0.552 0.577- 23 1.50 22 1.50 24 1.50 2 1.74 9 0.683 0.440 0.661- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.428 0.597 0.438- 19 0.97 4 1.67 11 0.296 0.676 0.554- 4 1.49 12 0.414 0.558 0.638- 4 1.49 13 0.147 0.593 0.493- 5 1.49 14 0.120 0.415 0.586- 5 1.49 15 0.147 0.420 0.387- 5 1.49 16 0.393 0.306 0.430- 6 1.49 17 0.255 0.247 0.518- 6 1.49 18 0.381 0.309 0.632- 6 1.49 19 0.405 0.618 0.365- 10 0.97 20 0.733 0.576 0.351- 7 1.50 21 0.750 0.374 0.359- 7 1.50 22 0.896 0.575 0.468- 8 1.50 23 0.910 0.476 0.644- 8 1.50 24 0.842 0.659 0.640- 8 1.50 25 0.600 0.506 0.679- 9 1.49 26 0.740 0.451 0.763- 9 1.50 27 0.659 0.320 0.646- 9 1.49 28 0.571 0.376 0.385- 3 1.02 29 0.548 0.507 0.427- 3 1.02 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) 0.286059780 0.462053410 0.520368450 0.748004190 0.490607930 0.550246040 0.596087470 0.447979070 0.417165890 0.354658080 0.576931890 0.540949290 0.170908590 0.472671340 0.496110790 0.331188300 0.326945710 0.525309490 0.708528710 0.473108480 0.413971950 0.851113680 0.551888900 0.577390550 0.683481060 0.440072460 0.660680620 0.427651760 0.596915100 0.437817330 0.296247910 0.676499460 0.554096900 0.414045260 0.557770160 0.638239210 0.146738530 0.593253990 0.493317030 0.119748970 0.415435740 0.586211790 0.146633690 0.419884450 0.387476740 0.393338500 0.306232300 0.430208120 0.255268430 0.246817200 0.517535540 0.380809990 0.309149930 0.631633640 0.404666860 0.618270260 0.365246220 0.733449170 0.576020420 0.350932380 0.749745900 0.373668110 0.359356720 0.895878880 0.574647140 0.468361580 0.909532030 0.476314060 0.644346200 0.842355850 0.659282550 0.639755080 0.600144630 0.505571410 0.679054470 0.740012710 0.450905140 0.763023980 0.659229850 0.320236770 0.645842150 0.570896020 0.376393080 0.384903480 0.548009160 0.507441890 0.426868980 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) 0.28605978 0.46205341 0.52036845 0.74800419 0.49060793 0.55024604 0.59608747 0.44797907 0.41716589 0.35465808 0.57693189 0.54094929 0.17090859 0.47267134 0.49611079 0.33118830 0.32694571 0.52530949 0.70852871 0.47310848 0.41397195 0.85111368 0.55188890 0.57739055 0.68348106 0.44007246 0.66068062 0.42765176 0.59691510 0.43781733 0.29624791 0.67649946 0.55409690 0.41404526 0.55777016 0.63823921 0.14673853 0.59325399 0.49331703 0.11974897 0.41543574 0.58621179 0.14663369 0.41988445 0.38747674 0.39333850 0.30623230 0.43020812 0.25526843 0.24681720 0.51753554 0.38080999 0.30914993 0.63163364 0.40466686 0.61827026 0.36524622 0.73344917 0.57602042 0.35093238 0.74974590 0.37366811 0.35935672 0.89587888 0.57464714 0.46836158 0.90953203 0.47631406 0.64434620 0.84235585 0.65928255 0.63975508 0.60014463 0.50557141 0.67905447 0.74001271 0.45090514 0.76302398 0.65922985 0.32023677 0.64584215 0.57089602 0.37639308 0.38490348 0.54800916 0.50744189 0.42686898 position of ions in cartesian coordinates (Angst): 4.29089670 5.54464092 6.24442140 11.22006285 5.88729516 6.60295248 8.94131205 5.37574884 5.00599068 5.31987120 6.92318268 6.49139148 2.56362885 5.67205608 5.95332948 4.96782450 3.92334852 6.30371388 10.62793065 5.67730176 4.96766340 12.76670520 6.62266680 6.92868660 10.25221590 5.28086952 7.92816744 6.41477640 7.16298120 5.25380796 4.44371865 8.11799352 6.64916280 6.21067890 6.69324192 7.65887052 2.20107795 7.11904788 5.91980436 1.79623455 4.98522888 7.03454148 2.19950535 5.03861340 4.64972088 5.90007750 3.67478760 5.16249744 3.82902645 2.96180640 6.21042648 5.71214985 3.70979916 7.57960368 6.07000290 7.41924312 4.38295464 11.00173755 6.91224504 4.21118856 11.24618850 4.48401732 4.31228064 13.43818320 6.89576568 5.62033896 13.64298045 5.71576872 7.73215440 12.63533775 7.91139060 7.67706096 9.00216945 6.06685692 8.14865364 11.10019065 5.41086168 9.15628776 9.88844775 3.84284124 7.75010580 8.56344030 4.51671696 4.61884176 8.22013740 6.08930268 5.12242776 -------------------------------------------------------------------------------------------------------- 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 2431 Maximum index for augmentation-charges 4332 (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) : 0.4051652E+03 (-0.1590495E+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 = 1839.98903711 -Hartree energ DENC = -3353.37733985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.59595566 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.03012389 eigenvalues EBANDS = -341.67770306 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 405.16520751 eV energy without entropy = 405.19533140 energy(sigma->0) = 405.17524881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4176351E+03 (-0.3986454E+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 = 1839.98903711 -Hartree energ DENC = -3353.37733985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.59595566 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00444493 eigenvalues EBANDS = -759.34740948 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -12.46993008 eV energy without entropy = -12.47437501 energy(sigma->0) = -12.47141172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1279075E+03 (-0.1272454E+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 = 1839.98903711 -Hartree energ DENC = -3353.37733985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.59595566 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01528953 eigenvalues EBANDS = -887.26571438 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.37739038 eV energy without entropy = -140.39267992 energy(sigma->0) = -140.38248689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8599374E+01 (-0.8579946E+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 = 1839.98903711 -Hartree energ DENC = -3353.37733985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.59595566 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01915938 eigenvalues EBANDS = -895.86895832 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.97676447 eV energy without entropy = -148.99592385 energy(sigma->0) = -148.98315093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2345480E+00 (-0.2344250E+00) number of electron 63.9999998 magnetization augmentation part 1.0280749 magnetization Broyden mixing: rms(total) = 0.24760E+01 rms(broyden)= 0.24748E+01 rms(prec ) = 0.27894E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98903711 -Hartree energ DENC = -3353.37733985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.59595566 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01939890 eigenvalues EBANDS = -896.10374585 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.21131249 eV energy without entropy = -149.23071139 energy(sigma->0) = -149.21777879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.1234777E+02 (-0.3704742E+01) number of electron 64.0000003 magnetization augmentation part 0.5854817 magnetization Broyden mixing: rms(total) = 0.13069E+01 rms(broyden)= 0.13067E+01 rms(prec ) = 0.13994E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2695 1.2695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98903711 -Hartree energ DENC = -3466.56171578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.41592157 PAW double counting = 3164.53701924 -3065.83552569 entropy T*S EENTRO = 0.02413477 eigenvalues EBANDS = -777.07840878 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.86354613 eV energy without entropy = -136.88768090 energy(sigma->0) = -136.87159106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1462934E+01 (-0.4720994E+00) number of electron 64.0000003 magnetization augmentation part 0.4632045 magnetization Broyden mixing: rms(total) = 0.59955E+00 rms(broyden)= 0.59935E+00 rms(prec ) = 0.66202E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3286 1.2553 1.4018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98903711 -Hartree energ DENC = -3510.80973124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.17873380 PAW double counting = 5303.54185721 -5205.32658200 entropy T*S EENTRO = 0.02154948 eigenvalues EBANDS = -734.64146793 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.40061215 eV energy without entropy = -135.42216162 energy(sigma->0) = -135.40779531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6298892E+00 (-0.9233379E-01) number of electron 64.0000002 magnetization augmentation part 0.4942038 magnetization Broyden mixing: rms(total) = 0.20699E+00 rms(broyden)= 0.20696E+00 rms(prec ) = 0.24812E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4866 2.2267 1.1166 1.1166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98903711 -Hartree energ DENC = -3531.54315882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.03603940 PAW double counting = 6198.21046205 -6100.19647982 entropy T*S EENTRO = 0.01940774 eigenvalues EBANDS = -714.93202207 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.77072299 eV energy without entropy = -134.79013073 energy(sigma->0) = -134.77719224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1581231E+00 (-0.2792710E-01) number of electron 64.0000002 magnetization augmentation part 0.4992951 magnetization Broyden mixing: rms(total) = 0.58792E-01 rms(broyden)= 0.58746E-01 rms(prec ) = 0.95055E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3825 2.2082 1.1617 1.1617 0.9982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98903711 -Hartree energ DENC = -3553.18426601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.53342195 PAW double counting = 6655.76696034 -6557.89010658 entropy T*S EENTRO = 0.01871175 eigenvalues EBANDS = -694.49234991 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.61259993 eV energy without entropy = -134.63131168 energy(sigma->0) = -134.61883718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.2058399E-01 (-0.4998763E-02) number of electron 64.0000003 magnetization augmentation part 0.4930539 magnetization Broyden mixing: rms(total) = 0.39968E-01 rms(broyden)= 0.39951E-01 rms(prec ) = 0.68074E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4976 2.0847 2.0847 0.9631 1.1778 1.1778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98903711 -Hartree energ DENC = -3560.61934373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.81623974 PAW double counting = 6651.87974284 -6553.99449138 entropy T*S EENTRO = 0.01834380 eigenvalues EBANDS = -687.32753575 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59201593 eV energy without entropy = -134.61035973 energy(sigma->0) = -134.59813053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.9658680E-02 (-0.9814460E-03) number of electron 64.0000003 magnetization augmentation part 0.4929934 magnetization Broyden mixing: rms(total) = 0.16218E-01 rms(broyden)= 0.16214E-01 rms(prec ) = 0.41508E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5413 2.4873 2.4873 1.0062 1.0062 1.1303 1.1303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98903711 -Hartree energ DENC = -3566.33555070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.96259285 PAW double counting = 6611.17856980 -6513.25762557 entropy T*S EENTRO = 0.01906081 eigenvalues EBANDS = -681.78443299 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58235725 eV energy without entropy = -134.60141807 energy(sigma->0) = -134.58871086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.4750668E-02 (-0.7384008E-03) number of electron 64.0000003 magnetization augmentation part 0.4929476 magnetization Broyden mixing: rms(total) = 0.13049E-01 rms(broyden)= 0.13047E-01 rms(prec ) = 0.27975E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6127 3.0200 2.5388 0.9515 1.2108 1.2108 1.1784 1.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98903711 -Hartree energ DENC = -3572.36153602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15100316 PAW double counting = 6602.83441075 -6504.89885860 entropy T*S EENTRO = 0.01901027 eigenvalues EBANDS = -675.95666469 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57760659 eV energy without entropy = -134.59661686 energy(sigma->0) = -134.58394334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.4563083E-02 (-0.6286559E-03) number of electron 64.0000003 magnetization augmentation part 0.4921790 magnetization Broyden mixing: rms(total) = 0.10673E-01 rms(broyden)= 0.10668E-01 rms(prec ) = 0.17812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7284 3.8180 2.3799 2.3799 0.9682 1.1194 1.1194 1.0213 1.0213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98903711 -Hartree energ DENC = -3576.59395297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20989079 PAW double counting = 6579.21699907 -6481.26826649 entropy T*S EENTRO = 0.01843046 eigenvalues EBANDS = -671.80029907 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58216967 eV energy without entropy = -134.60060013 energy(sigma->0) = -134.58831315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.6303135E-02 (-0.2740088E-03) number of electron 64.0000003 magnetization augmentation part 0.4929064 magnetization Broyden mixing: rms(total) = 0.57033E-02 rms(broyden)= 0.56996E-02 rms(prec ) = 0.93961E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7737 4.7546 2.4337 2.4337 1.0384 1.0384 1.1951 1.1951 0.9127 0.9617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98903711 -Hartree energ DENC = -3579.02444059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.24784154 PAW double counting = 6582.92785588 -6484.97880393 entropy T*S EENTRO = 0.01881272 eigenvalues EBANDS = -669.41476697 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58847280 eV energy without entropy = -134.60728553 energy(sigma->0) = -134.59474371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3798028E-02 (-0.1271378E-03) number of electron 64.0000003 magnetization augmentation part 0.4935445 magnetization Broyden mixing: rms(total) = 0.52597E-02 rms(broyden)= 0.52561E-02 rms(prec ) = 0.77200E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7639 5.3031 2.4793 2.3454 1.1974 1.1974 0.9659 1.0958 1.0958 0.9796 0.9796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98903711 -Hartree energ DENC = -3579.55423171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.24044104 PAW double counting = 6580.35491199 -6482.40621811 entropy T*S EENTRO = 0.01894078 eigenvalues EBANDS = -668.88114336 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59227083 eV energy without entropy = -134.61121161 energy(sigma->0) = -134.59858442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4017682E-02 (-0.4097368E-04) number of electron 64.0000003 magnetization augmentation part 0.4932334 magnetization Broyden mixing: rms(total) = 0.24722E-02 rms(broyden)= 0.24706E-02 rms(prec ) = 0.45311E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8613 6.0848 2.8984 2.1720 1.8958 1.2225 1.2225 1.0945 0.9492 0.9492 0.9929 0.9929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98903711 -Hartree energ DENC = -3579.71899249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.22856802 PAW double counting = 6583.97920072 -6486.03076612 entropy T*S EENTRO = 0.01878210 eigenvalues EBANDS = -668.70810928 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59628851 eV energy without entropy = -134.61507061 energy(sigma->0) = -134.60254921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3250287E-02 (-0.2700315E-04) number of electron 64.0000003 magnetization augmentation part 0.4930030 magnetization Broyden mixing: rms(total) = 0.15040E-02 rms(broyden)= 0.15035E-02 rms(prec ) = 0.27635E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9618 7.0908 3.2160 2.2912 2.2912 1.2048 1.2048 1.1905 1.1905 0.9529 0.9529 0.9782 0.9782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98903711 -Hartree energ DENC = -3579.88132025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.21976190 PAW double counting = 6586.24281971 -6488.29536488 entropy T*S EENTRO = 0.01883366 eigenvalues EBANDS = -668.53929749 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59953880 eV energy without entropy = -134.61837246 energy(sigma->0) = -134.60581669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1802083E-02 (-0.1621941E-04) number of electron 64.0000003 magnetization augmentation part 0.4928125 magnetization Broyden mixing: rms(total) = 0.12194E-02 rms(broyden)= 0.12191E-02 rms(prec ) = 0.18975E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9729 7.4314 3.5992 2.3490 2.3490 1.3686 1.3686 0.9898 0.9898 1.1607 1.1607 1.0219 0.9297 0.9297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98903711 -Hartree energ DENC = -3580.00776047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.21981526 PAW double counting = 6587.06958706 -6489.12269658 entropy T*S EENTRO = 0.01881795 eigenvalues EBANDS = -668.41413264 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60134088 eV energy without entropy = -134.62015883 energy(sigma->0) = -134.60761353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.8717498E-03 (-0.5481719E-05) number of electron 64.0000003 magnetization augmentation part 0.4929282 magnetization Broyden mixing: rms(total) = 0.61930E-03 rms(broyden)= 0.61875E-03 rms(prec ) = 0.10388E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0650 8.1661 4.3181 2.6567 2.3520 1.5529 1.5529 0.9788 0.9788 1.1317 1.1317 1.1852 1.0153 0.9931 0.8969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98903711 -Hartree energ DENC = -3579.97817305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.21642018 PAW double counting = 6585.00472363 -6487.05732914 entropy T*S EENTRO = 0.01880053 eigenvalues EBANDS = -668.44168333 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60221263 eV energy without entropy = -134.62101316 energy(sigma->0) = -134.60847947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.4553103E-03 (-0.3725213E-05) number of electron 64.0000003 magnetization augmentation part 0.4929737 magnetization Broyden mixing: rms(total) = 0.56048E-03 rms(broyden)= 0.56023E-03 rms(prec ) = 0.73628E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1022 8.3233 4.9787 2.8275 2.5627 2.0572 0.9889 0.9889 1.2379 1.2379 1.1736 1.1736 1.1311 0.9371 0.9573 0.9573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98903711 -Hartree energ DENC = -3580.00395924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.21740962 PAW double counting = 6584.31345238 -6486.36599431 entropy T*S EENTRO = 0.01881693 eigenvalues EBANDS = -668.41742186 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60266794 eV energy without entropy = -134.62148487 energy(sigma->0) = -134.60894025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1593809E-03 (-0.8167684E-06) number of electron 64.0000003 magnetization augmentation part 0.4929542 magnetization Broyden mixing: rms(total) = 0.43238E-03 rms(broyden)= 0.43221E-03 rms(prec ) = 0.51759E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1441 8.6091 5.4527 3.1430 2.4701 2.2918 1.4816 1.4816 0.9757 0.9757 1.1119 1.1119 1.1428 1.1428 1.0321 0.9411 0.9411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98903711 -Hartree energ DENC = -3580.01074681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.21769659 PAW double counting = 6584.01914554 -6486.07150194 entropy T*S EENTRO = 0.01883241 eigenvalues EBANDS = -668.41128165 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60282732 eV energy without entropy = -134.62165973 energy(sigma->0) = -134.60910479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 329 total energy-change (2. order) :-0.6799941E-04 (-0.1065640E-05) number of electron 64.0000003 magnetization augmentation part 0.4929706 magnetization Broyden mixing: rms(total) = 0.42905E-03 rms(broyden)= 0.42887E-03 rms(prec ) = 0.49459E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0843 8.5929 5.7304 3.1485 2.3582 2.3582 1.8820 0.9785 0.9785 1.0612 1.0612 1.1945 1.1945 1.2850 0.9545 0.9583 0.9583 0.7377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98903711 -Hartree energ DENC = -3580.01832855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.21792923 PAW double counting = 6584.80941592 -6486.86173968 entropy T*S EENTRO = 0.01882017 eigenvalues EBANDS = -668.40402097 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60289532 eV energy without entropy = -134.62171550 energy(sigma->0) = -134.60916871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 368 total energy-change (2. order) :-0.8428436E-05 (-0.2695954E-06) number of electron 64.0000003 magnetization augmentation part 0.4929706 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98903711 -Hartree energ DENC = -3580.02178736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.21804630 PAW double counting = 6584.99986993 -6487.05230213 entropy T*S EENTRO = 0.01881235 eigenvalues EBANDS = -668.40057138 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60290375 eV energy without entropy = -134.62171610 energy(sigma->0) = -134.60917453 -------------------------------------------------------------------------------------------------------- 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 -72.4521 2 -71.8476 3 -71.9767 4 -93.3785 5 -93.0126 6 -93.0935 7 -92.6317 8 -92.6118 9 -92.5459 10 -80.3336 11 -40.2449 12 -40.1610 13 -40.2320 14 -40.0874 15 -40.1026 16 -40.2176 17 -40.3414 18 -40.2218 19 -44.6384 20 -39.5762 21 -39.5838 22 -39.8675 23 -39.7570 24 -39.7370 25 -39.6559 26 -39.7168 27 -39.7052 28 -42.7402 29 -42.3980 E-fermi : -4.9821 XC(G=0): -1.8624 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.6899 2.00000 2 -20.2065 2.00000 3 -20.1889 2.00000 4 -19.4834 2.00000 5 -13.6641 2.00000 6 -13.0655 2.00000 7 -12.6570 2.00000 8 -12.6116 2.00000 9 -12.2700 2.00000 10 -11.2792 2.00000 11 -11.0980 2.00000 12 -10.8023 2.00000 13 -9.4358 2.00000 14 -9.2536 2.00000 15 -9.1531 2.00000 16 -8.8261 2.00000 17 -8.7999 2.00000 18 -8.3349 2.00000 19 -8.2756 2.00000 20 -7.9380 2.00000 21 -7.8797 2.00000 22 -7.6806 2.00000 23 -7.4802 2.00000 24 -7.3393 2.00000 25 -7.2552 2.00000 26 -7.1681 2.00000 27 -7.0972 2.00000 28 -6.9847 2.00000 29 -6.9054 2.00000 30 -5.8922 2.00000 31 -5.3452 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----------------------------------------------------------------------------------- 4.29090 5.54464 6.24442 0.004284 0.002567 -0.001868 11.22006 5.88730 6.60295 0.001513 -0.000496 -0.000054 8.94131 5.37575 5.00599 0.010243 -0.003321 -0.002481 5.31987 6.92318 6.49139 -0.007393 0.000141 0.014194 2.56363 5.67206 5.95333 -0.009948 0.009034 0.000019 4.96782 3.92335 6.30371 0.003043 -0.002591 0.007561 10.62793 5.67730 4.96766 -0.008705 -0.005553 -0.005163 12.76671 6.62267 6.92869 0.003381 0.004294 0.002083 10.25222 5.28087 7.92817 -0.001905 -0.008614 0.001013 6.41478 7.16298 5.25381 0.001847 0.008652 -0.005737 4.44372 8.11799 6.64916 -0.007163 0.000612 0.009477 6.21068 6.69324 7.65887 -0.001978 -0.001288 0.000000 2.20108 7.11905 5.91980 0.003178 -0.008332 -0.007968 1.79623 4.98523 7.03454 -0.003867 0.005195 -0.005047 2.19951 5.03861 4.64972 0.001321 -0.002359 -0.002238 5.90008 3.67479 5.16250 -0.003333 0.000089 -0.001740 3.82903 2.96181 6.21043 -0.000365 -0.001730 0.005379 5.71215 3.70980 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entropy= -134.6217160980 energy(sigma->0) = -134.60917453 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.194 0.006 3.169 2 0.969 2.198 0.006 3.174 3 0.957 2.251 0.013 3.221 4 0.681 0.970 0.260 1.911 5 0.693 0.988 0.166 1.847 6 0.693 0.992 0.164 1.849 7 0.678 0.983 0.241 1.902 8 0.690 0.992 0.170 1.852 9 0.690 0.987 0.169 1.846 10 1.245 2.944 0.010 4.199 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.150 0.001 0.000 0.151 14 0.150 0.001 0.000 0.151 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 0.150 0.001 0.000 0.150 19 0.154 0.006 0.000 0.160 20 0.151 0.001 0.000 0.152 21 0.152 0.001 0.000 0.152 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 0.151 26 0.150 0.001 0.000 0.151 27 0.150 0.001 0.000 0.151 28 0.161 0.004 0.000 0.165 29 0.156 0.004 0.000 0.161 -------------------------------------------------- tot 11.14 15.52 1.21 27.87 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): 143.298 User time (sec): 142.182 System time (sec): 1.116 Elapsed time (sec): 143.435 Maximum memory used (kb): 1197416. Average memory used (kb): N/A Minor page faults: 158002 Major page faults: 0 Voluntary context switches: 2097