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 22:20:05 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 0.298 0.452 0.519- 4 1.74 5 1.75 6 1.76 2 0.737 0.499 0.551- 8 1.74 7 1.75 9 1.75 3 0.587 0.454 0.418- 28 1.02 29 1.03 7 1.71 4 0.365 0.568 0.541- 11 1.49 12 1.49 10 1.66 1 1.74 5 0.183 0.463 0.495- 14 1.49 15 1.49 13 1.49 1 1.75 6 0.344 0.317 0.524- 17 1.49 18 1.49 16 1.49 1 1.76 7 0.699 0.481 0.415- 20 1.49 21 1.50 3 1.71 2 1.75 8 0.840 0.561 0.579- 23 1.49 24 1.49 22 1.50 2 1.74 9 0.672 0.449 0.662- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.436 0.594 0.437- 19 0.97 4 1.66 11 0.307 0.668 0.554- 4 1.49 12 0.427 0.549 0.637- 4 1.49 13 0.159 0.584 0.492- 5 1.49 14 0.132 0.406 0.585- 5 1.49 15 0.159 0.410 0.386- 5 1.49 16 0.406 0.297 0.429- 6 1.49 17 0.268 0.237 0.516- 6 1.49 18 0.393 0.300 0.631- 6 1.49 19 0.415 0.610 0.362- 10 0.97 20 0.722 0.585 0.352- 7 1.49 21 0.740 0.382 0.360- 7 1.50 22 0.884 0.583 0.469- 8 1.50 23 0.898 0.485 0.645- 8 1.49 24 0.831 0.668 0.641- 8 1.49 25 0.589 0.514 0.680- 9 1.49 26 0.728 0.460 0.764- 9 1.50 27 0.647 0.329 0.647- 9 1.49 28 0.560 0.383 0.385- 3 1.02 29 0.539 0.514 0.428- 3 1.03 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) 0.298203180 0.452059190 0.519434680 0.736565400 0.499391250 0.551249110 0.586744230 0.453636600 0.418278480 0.365151950 0.568391050 0.541086290 0.183319840 0.463159950 0.494925800 0.343777350 0.317378690 0.524229880 0.698524850 0.480935080 0.414800540 0.839544060 0.560751800 0.578574040 0.671836830 0.448735520 0.661609970 0.435666490 0.594417570 0.437196560 0.307414710 0.668182870 0.554254490 0.426629440 0.548544520 0.637003040 0.159428390 0.583900560 0.492212680 0.132369500 0.406053840 0.585150140 0.159283330 0.410487850 0.386313430 0.405804440 0.296800060 0.429004080 0.267796950 0.237415090 0.516383840 0.393461610 0.299759810 0.630592360 0.415108490 0.610264050 0.362210410 0.721802840 0.584571020 0.352080070 0.739753540 0.381705620 0.359759120 0.884081450 0.583417200 0.469426180 0.897819190 0.485148000 0.645403730 0.830656210 0.668007590 0.640812520 0.588650870 0.514177800 0.680242180 0.728193560 0.459628390 0.764068520 0.647412910 0.329047030 0.647024390 0.560469790 0.382853030 0.385207600 0.538962530 0.514147310 0.427886450 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) 0.29820318 0.45205919 0.51943468 0.73656540 0.49939125 0.55124911 0.58674423 0.45363660 0.41827848 0.36515195 0.56839105 0.54108629 0.18331984 0.46315995 0.49492580 0.34377735 0.31737869 0.52422988 0.69852485 0.48093508 0.41480054 0.83954406 0.56075180 0.57857404 0.67183683 0.44873552 0.66160997 0.43566649 0.59441757 0.43719656 0.30741471 0.66818287 0.55425449 0.42662944 0.54854452 0.63700304 0.15942839 0.58390056 0.49221268 0.13236950 0.40605384 0.58515014 0.15928333 0.41048785 0.38631343 0.40580444 0.29680006 0.42900408 0.26779695 0.23741509 0.51638384 0.39346161 0.29975981 0.63059236 0.41510849 0.61026405 0.36221041 0.72180284 0.58457102 0.35208007 0.73975354 0.38170562 0.35975912 0.88408145 0.58341720 0.46942618 0.89781919 0.48514800 0.64540373 0.83065621 0.66800759 0.64081252 0.58865087 0.51417780 0.68024218 0.72819356 0.45962839 0.76406852 0.64741291 0.32904703 0.64702439 0.56046979 0.38285303 0.38520760 0.53896253 0.51414731 0.42788645 position of ions in cartesian coordinates (Angst): 4.47304770 5.42471028 6.23321616 11.04848100 5.99269500 6.61498932 8.80116345 5.44363920 5.01934176 5.47727925 6.82069260 6.49303548 2.74979760 5.55791940 5.93910960 5.15666025 3.80854428 6.29075856 10.47787275 5.77122096 4.97760648 12.59316090 6.72902160 6.94288848 10.07755245 5.38482624 7.93931964 6.53499735 7.13301084 5.24635872 4.61122065 8.01819444 6.65105388 6.39944160 6.58253424 7.64403648 2.39142585 7.00680672 5.90655216 1.98554250 4.87264608 7.02180168 2.38924995 4.92585420 4.63576116 6.08706660 3.56160072 5.14804896 4.01695425 2.84898108 6.19660608 5.90192415 3.59711772 7.56710832 6.22662735 7.32316860 4.34652492 10.82704260 7.01485224 4.22496084 11.09630310 4.58046744 4.31710944 13.26122175 7.00100640 5.63311416 13.46728785 5.82177600 7.74484476 12.45984315 8.01609108 7.68975024 8.82976305 6.17013360 8.16290616 10.92290340 5.51554068 9.16882224 9.71119365 3.94856436 7.76429268 8.40704685 4.59423636 4.62249120 8.08443795 6.16976772 5.13463740 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160 maximum and minimum number of plane-waves per node : 39297 39160 maximum number of plane-waves: 39297 maximum index in each direction: IXMAX= 24 IYMAX= 19 IZMAX= 19 IXMIN= -24 IYMIN= -20 IZMIN= -20 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 98 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 411355. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3188. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2430 Maximum index for augmentation-charges 4342 (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) : 0.4070181E+03 (-0.1590249E+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 = 1931.06651853 -Hartree energ DENC = -3443.16483793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.80733341 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.03397172 eigenvalues EBANDS = -341.32232591 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 407.01809792 eV energy without entropy = 407.05206964 energy(sigma->0) = 407.02942183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4189608E+03 (-0.3992880E+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 = 1931.06651853 -Hartree energ DENC = -3443.16483793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.80733341 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01381938 eigenvalues EBANDS = -760.33087007 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -11.94265514 eV energy without entropy = -11.95647452 energy(sigma->0) = -11.94726160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1286438E+03 (-0.1279436E+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 = 1931.06651853 -Hartree energ DENC = -3443.16483793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.80733341 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01289834 eigenvalues EBANDS = -888.97379195 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.58649806 eV energy without entropy = -140.59939640 energy(sigma->0) = -140.59079751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8357298E+01 (-0.8339245E+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 = 1931.06651853 -Hartree energ DENC = -3443.16483793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.80733341 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01889367 eigenvalues EBANDS = -897.33708565 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.94379642 eV energy without entropy = -148.96269009 energy(sigma->0) = -148.95009431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2239276E+00 (-0.2238167E+00) number of electron 63.9999964 magnetization augmentation part 1.0305645 magnetization Broyden mixing: rms(total) = 0.24798E+01 rms(broyden)= 0.24787E+01 rms(prec ) = 0.27929E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1931.06651853 -Hartree energ DENC = -3443.16483793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.80733341 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01916446 eigenvalues EBANDS = -897.56128408 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.16772406 eV energy without entropy = -149.18688852 energy(sigma->0) = -149.17411221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.1235648E+02 (-0.3668377E+01) number of electron 63.9999971 magnetization augmentation part 0.5929106 magnetization Broyden mixing: rms(total) = 0.13087E+01 rms(broyden)= 0.13085E+01 rms(prec ) = 0.14016E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2767 1.2767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1931.06651853 -Hartree energ DENC = -3556.20134592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.59204809 PAW double counting = 3172.58277000 -3073.88899322 entropy T*S EENTRO = 0.01982221 eigenvalues EBANDS = -778.62805676 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.81124563 eV energy without entropy = -136.83106784 energy(sigma->0) = -136.81785303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1477541E+01 (-0.4791109E+00) number of electron 63.9999971 magnetization augmentation part 0.4670327 magnetization Broyden mixing: rms(total) = 0.59864E+00 rms(broyden)= 0.59842E+00 rms(prec ) = 0.66123E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3301 1.2837 1.3765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1931.06651853 -Hartree energ DENC = -3601.26669381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.38975192 PAW double counting = 5339.51821057 -5241.32847317 entropy T*S EENTRO = 0.01896993 eigenvalues EBANDS = -735.37798006 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.33370466 eV energy without entropy = -135.35267458 energy(sigma->0) = -135.34002797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.6307273E+00 (-0.9102989E-01) number of electron 63.9999971 magnetization augmentation part 0.4968989 magnetization Broyden mixing: rms(total) = 0.20565E+00 rms(broyden)= 0.20563E+00 rms(prec ) = 0.24760E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4892 2.2229 1.1223 1.1223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1931.06651853 -Hartree energ DENC = -3621.83055843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.21573776 PAW double counting = 6229.20453702 -6131.21396560 entropy T*S EENTRO = 0.01886957 eigenvalues EBANDS = -715.81010768 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.70297738 eV energy without entropy = -134.72184695 energy(sigma->0) = -134.70926724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1618032E+00 (-0.2771474E-01) number of electron 63.9999971 magnetization augmentation part 0.5033286 magnetization Broyden mixing: rms(total) = 0.57648E-01 rms(broyden)= 0.57600E-01 rms(prec ) = 0.94936E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4034 2.2135 1.0309 1.1846 1.1846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1931.06651853 -Hartree energ DENC = -3643.68526750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.71194795 PAW double counting = 6682.05028208 -6584.19468527 entropy T*S EENTRO = 0.01884002 eigenvalues EBANDS = -695.15480141 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54117416 eV energy without entropy = -134.56001418 energy(sigma->0) = -134.54745417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.2264390E-01 (-0.5686371E-02) number of electron 63.9999971 magnetization augmentation part 0.4963766 magnetization Broyden mixing: rms(total) = 0.39780E-01 rms(broyden)= 0.39762E-01 rms(prec ) = 0.67269E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5430 2.1958 2.1958 0.9595 1.1819 1.1819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1931.06651853 -Hartree energ DENC = -3652.07443024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.03062964 PAW double counting = 6682.95240931 -6585.09005864 entropy T*S EENTRO = 0.01910448 eigenvalues EBANDS = -687.06869479 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51853026 eV energy without entropy = -134.53763474 energy(sigma->0) = -134.52489842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.9721724E-02 (-0.1066790E-02) number of electron 63.9999971 magnetization augmentation part 0.4965009 magnetization Broyden mixing: rms(total) = 0.16492E-01 rms(broyden)= 0.16488E-01 rms(prec ) = 0.39999E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5358 2.4725 2.4725 0.9873 0.9873 1.1478 1.1478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1931.06651853 -Hartree energ DENC = -3657.94068599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16830524 PAW double counting = 6637.81761689 -6539.91768948 entropy T*S EENTRO = 0.01901619 eigenvalues EBANDS = -681.36788135 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50880854 eV energy without entropy = -134.52782472 energy(sigma->0) = -134.51514726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.3669805E-02 (-0.6534400E-03) number of electron 63.9999971 magnetization augmentation part 0.4968448 magnetization Broyden mixing: rms(total) = 0.13732E-01 rms(broyden)= 0.13730E-01 rms(prec ) = 0.28548E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5761 2.8389 2.6139 0.9395 1.1515 1.1515 1.1688 1.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1931.06651853 -Hartree energ DENC = -3663.03517738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.32826496 PAW double counting = 6638.01991857 -6540.10923058 entropy T*S EENTRO = 0.01905630 eigenvalues EBANDS = -676.44048055 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50513873 eV energy without entropy = -134.52419503 energy(sigma->0) = -134.51149083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.4147137E-02 (-0.5320265E-03) number of electron 63.9999971 magnetization augmentation part 0.4962312 magnetization Broyden mixing: rms(total) = 0.10315E-01 rms(broyden)= 0.10311E-01 rms(prec ) = 0.18038E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7139 3.8688 2.4176 2.2444 1.1563 1.1563 0.9652 0.9515 0.9515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1931.06651853 -Hartree energ DENC = -3667.02742651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.38279352 PAW double counting = 6610.94820990 -6513.02262000 entropy T*S EENTRO = 0.01915069 eigenvalues EBANDS = -672.52190343 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50928587 eV energy without entropy = -134.52843655 energy(sigma->0) = -134.51566943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.5835314E-02 (-0.2636417E-03) number of electron 63.9999971 magnetization augmentation part 0.4966090 magnetization Broyden mixing: rms(total) = 0.80587E-02 rms(broyden)= 0.80550E-02 rms(prec ) = 0.11774E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7092 4.2774 2.4293 2.3020 1.2095 1.2095 0.9524 0.9524 1.0250 1.0250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1931.06651853 -Hartree energ DENC = -3669.67837379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.42863121 PAW double counting = 6612.12734453 -6514.20029725 entropy T*S EENTRO = 0.01914164 eigenvalues EBANDS = -669.92407749 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51512118 eV energy without entropy = -134.53426282 energy(sigma->0) = -134.52150173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5373738E-02 (-0.2094777E-03) number of electron 63.9999971 magnetization augmentation part 0.4976163 magnetization Broyden mixing: rms(total) = 0.53745E-02 rms(broyden)= 0.53694E-02 rms(prec ) = 0.79397E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7521 5.0381 2.3796 2.3796 1.2312 1.2312 1.0111 1.0463 1.0463 1.0788 1.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1931.06651853 -Hartree energ DENC = -3670.18424104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.41736295 PAW double counting = 6612.48168426 -6514.55774783 entropy T*S EENTRO = 0.01911513 eigenvalues EBANDS = -669.40917836 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52049492 eV energy without entropy = -134.53961005 energy(sigma->0) = -134.52686663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3241013E-02 (-0.4585532E-04) number of electron 63.9999971 magnetization augmentation part 0.4971590 magnetization Broyden mixing: rms(total) = 0.42914E-02 rms(broyden)= 0.42897E-02 rms(prec ) = 0.60880E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7808 5.5065 2.7581 2.2730 1.3828 1.2589 1.2589 1.0952 0.9617 0.9617 1.0661 1.0661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1931.06651853 -Hartree energ DENC = -3670.51624881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.41482589 PAW double counting = 6618.01634808 -6520.09308409 entropy T*S EENTRO = 0.01911918 eigenvalues EBANDS = -669.07720614 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52373593 eV energy without entropy = -134.54285511 energy(sigma->0) = -134.53010899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2331902E-02 (-0.1627258E-04) number of electron 63.9999971 magnetization augmentation part 0.4972569 magnetization Broyden mixing: rms(total) = 0.27257E-02 rms(broyden)= 0.27254E-02 rms(prec ) = 0.41436E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9172 6.7446 3.1002 2.2386 2.2386 1.0985 1.0985 1.1926 1.1926 1.1041 0.9384 1.0299 1.0299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1931.06651853 -Hartree energ DENC = -3670.62141326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.40465324 PAW double counting = 6617.34916655 -6519.42527039 entropy T*S EENTRO = 0.01912418 eigenvalues EBANDS = -668.96483812 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52606784 eV energy without entropy = -134.54519201 energy(sigma->0) = -134.53244256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2635654E-02 (-0.3498297E-04) number of electron 63.9999971 magnetization augmentation part 0.4970798 magnetization Broyden mixing: rms(total) = 0.11155E-02 rms(broyden)= 0.11140E-02 rms(prec ) = 0.19516E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9259 7.1800 3.5169 2.3513 2.3513 1.1105 1.1105 1.1087 1.1087 1.1363 1.1363 1.0768 0.9250 0.9250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1931.06651853 -Hartree energ DENC = -3670.76487997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.40094051 PAW double counting = 6619.42512866 -6521.50163813 entropy T*S EENTRO = 0.01913892 eigenvalues EBANDS = -668.81990344 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52870349 eV energy without entropy = -134.54784241 energy(sigma->0) = -134.53508313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8405353E-03 (-0.6661258E-05) number of electron 63.9999971 magnetization augmentation part 0.4968851 magnetization Broyden mixing: rms(total) = 0.14164E-02 rms(broyden)= 0.14158E-02 rms(prec ) = 0.18462E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9017 7.4915 3.5549 2.3347 2.3347 1.1643 1.1643 1.3121 1.1824 1.1824 1.0253 1.0253 1.0681 0.9312 0.8527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1931.06651853 -Hartree energ DENC = -3670.80076331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.40017795 PAW double counting = 6619.58460584 -6521.66152289 entropy T*S EENTRO = 0.01913513 eigenvalues EBANDS = -668.78368671 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52954402 eV energy without entropy = -134.54867916 energy(sigma->0) = -134.53592240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 400 total energy-change (2. order) :-0.4558817E-03 (-0.2472646E-05) number of electron 63.9999971 magnetization augmentation part 0.4967837 magnetization Broyden mixing: rms(total) = 0.83854E-03 rms(broyden)= 0.83828E-03 rms(prec ) = 0.11713E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0738 8.2387 4.7182 2.7225 2.6889 2.1193 1.1340 1.1340 1.0244 1.0244 1.1584 1.1584 1.2231 0.9283 0.9283 0.9060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1931.06651853 -Hartree energ DENC = -3670.84038213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.40175920 PAW double counting = 6619.13615547 -6521.21328592 entropy T*S EENTRO = 0.01913336 eigenvalues EBANDS = -668.74588985 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52999991 eV energy without entropy = -134.54913326 energy(sigma->0) = -134.53637769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.4689230E-03 (-0.5283105E-05) number of electron 63.9999971 magnetization augmentation part 0.4969337 magnetization Broyden mixing: rms(total) = 0.64217E-03 rms(broyden)= 0.64176E-03 rms(prec ) = 0.76508E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0077 8.3693 4.8821 2.7874 2.4189 2.0013 1.1455 1.1455 1.3580 1.1680 1.1680 0.9988 0.9988 0.9789 0.9789 0.9073 0.8158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1931.06651853 -Hartree energ DENC = -3670.80674826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.39964076 PAW double counting = 6617.24874034 -6519.32531676 entropy T*S EENTRO = 0.01913026 eigenvalues EBANDS = -668.77842514 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53046883 eV energy without entropy = -134.54959909 energy(sigma->0) = -134.53684558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 360 total energy-change (2. order) :-0.2689341E-04 (-0.4587317E-06) number of electron 63.9999971 magnetization augmentation part 0.4969934 magnetization Broyden mixing: rms(total) = 0.34008E-03 rms(broyden)= 0.33990E-03 rms(prec ) = 0.43891E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0372 8.4320 5.2679 2.8364 2.5279 1.9599 1.9599 1.1494 1.1494 1.0215 1.0215 1.1723 1.1723 1.1471 0.9948 0.9948 0.9125 0.9125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1931.06651853 -Hartree energ DENC = -3670.81429235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.39990475 PAW double counting = 6617.78876665 -6519.86529969 entropy T*S EENTRO = 0.01913045 eigenvalues EBANDS = -668.77121551 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53049572 eV energy without entropy = -134.54962618 energy(sigma->0) = -134.53687254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 313 total energy-change (2. order) :-0.8034147E-04 (-0.8345316E-06) number of electron 63.9999971 magnetization augmentation part 0.4969523 magnetization Broyden mixing: rms(total) = 0.27286E-03 rms(broyden)= 0.27267E-03 rms(prec ) = 0.32521E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0830 8.8284 5.9745 3.2837 2.5506 2.1987 1.6607 1.6607 1.1470 1.1470 1.0170 1.0170 1.1655 1.1655 1.0255 1.0255 0.9401 0.8429 0.8429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1931.06651853 -Hartree energ DENC = -3670.82123280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.40009340 PAW double counting = 6618.16572800 -6520.24221004 entropy T*S EENTRO = 0.01913069 eigenvalues EBANDS = -668.76459528 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53057606 eV energy without entropy = -134.54970676 energy(sigma->0) = -134.53695296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2009272E-04 (-0.1780590E-06) number of electron 63.9999971 magnetization augmentation part 0.4969392 magnetization Broyden mixing: rms(total) = 0.21456E-03 rms(broyden)= 0.21452E-03 rms(prec ) = 0.25118E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0784 8.9025 6.2171 3.5011 2.4470 2.4470 1.1671 1.1671 1.5960 1.0423 1.0423 1.3625 1.3625 1.2458 1.2458 1.1319 0.9255 0.9255 0.8804 0.8804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1931.06651853 -Hartree energ DENC = -3670.82528822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.40026080 PAW double counting = 6618.18457731 -6520.26109842 entropy T*S EENTRO = 0.01913062 eigenvalues EBANDS = -668.76068823 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53059616 eV energy without entropy = -134.54972678 energy(sigma->0) = -134.53697303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 328 total energy-change (2. order) :-0.9547472E-05 (-0.1305074E-06) number of electron 63.9999971 magnetization augmentation part 0.4969392 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1931.06651853 -Hartree energ DENC = -3670.82628031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.40022088 PAW double counting = 6618.21157421 -6520.28817930 entropy T*S EENTRO = 0.01913017 eigenvalues EBANDS = -668.75958131 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53060570 eV energy without entropy = -134.54973587 energy(sigma->0) = -134.53698243 -------------------------------------------------------------------------------------------------------- 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 -72.5087 2 -71.7975 3 -71.8196 4 -93.4365 5 -93.0426 6 -93.1326 7 -92.5413 8 -92.5682 9 -92.5136 10 -80.4358 11 -40.2617 12 -40.1863 13 -40.2657 14 -40.1223 15 -40.1449 16 -40.2712 17 -40.3686 18 -40.2476 19 -44.7591 20 -39.5380 21 -39.4996 22 -39.8331 23 -39.7310 24 -39.7133 25 -39.6451 26 -39.6846 27 -39.6817 28 -42.6351 29 -42.1597 E-fermi : -4.9235 XC(G=0): -1.8564 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2.00000 3 -20.0957 2.00000 4 -19.4116 2.00000 5 -13.8397 2.00000 6 -13.1223 2.00000 7 -12.6084 2.00000 8 -12.5850 2.00000 9 -12.3560 2.00000 10 -11.2970 2.00000 11 -11.0852 2.00000 12 -10.7629 2.00000 13 -9.5013 2.00000 14 -9.2563 2.00000 15 -9.1841 2.00000 16 -8.8026 2.00000 17 -8.7618 2.00000 18 -8.3545 2.00000 19 -8.2508 2.00000 20 -8.0161 2.00000 21 -7.8630 2.00000 22 -7.7045 2.00000 23 -7.5192 2.00000 24 -7.4260 2.00000 25 -7.2382 2.00000 26 -7.1148 2.00000 27 -7.0578 2.00000 28 -6.9329 2.00000 29 -6.8369 2.00000 30 -5.9446 2.00000 31 -5.2818 2.02951 32 -5.0797 1.97005 33 -0.6458 -0.00000 34 -0.3223 -0.00000 35 0.0375 -0.00000 36 0.1505 -0.00000 37 0.2665 -0.00000 38 0.4252 0.00000 39 0.5217 0.00000 40 0.5775 0.00000 41 0.7200 0.00000 42 0.8130 0.00000 43 0.8752 0.00000 44 0.9423 0.00000 45 0.9698 0.00000 46 1.0325 0.00000 47 1.0837 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 13.809 16.579 0.000 -0.000 -0.000 0.000 -0.000 -0.000 16.579 19.907 0.000 -0.000 -0.000 0.001 0.000 -0.000 0.000 0.000 -7.159 -0.003 -0.001 -9.890 -0.004 -0.001 -0.000 -0.000 -0.003 -7.110 -0.009 -0.004 -9.813 -0.013 -0.000 -0.000 -0.001 -0.009 -7.158 -0.001 -0.013 -9.888 0.000 0.001 -9.890 -0.004 -0.001 -13.006 -0.007 -0.001 -0.000 0.000 -0.004 -9.813 -0.013 -0.007 -12.886 -0.021 -0.000 -0.000 -0.001 -0.013 -9.888 -0.001 -0.021 -13.003 total augmentation occupancy for first ion, spin component: 1 7.522 -3.442 -0.007 0.003 0.009 0.000 -0.003 -0.004 -3.442 1.652 0.015 0.001 -0.006 -0.001 0.002 0.002 -0.007 0.015 2.364 0.015 0.019 -0.434 -0.010 -0.005 0.003 0.001 0.015 2.061 0.056 -0.010 -0.244 -0.034 0.009 -0.006 0.019 0.056 2.350 -0.005 -0.034 -0.429 0.000 -0.001 -0.434 -0.010 -0.005 0.087 0.003 0.002 -0.003 0.002 -0.010 -0.244 -0.034 0.003 0.034 0.010 -0.004 0.002 -0.005 -0.034 -0.429 0.002 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 2153.88569 -101.53836 -121.28279 206.71111 -67.55920 37.70670 Hartree 2488.73864 610.41140 571.67798 116.94381 -53.98566 29.79190 E(xc) -230.31213 -231.04310 -230.98160 0.13106 0.00219 0.10784 Local -5283.48926 -1164.47370 -1101.88178 -318.41752 122.98412 -62.96692 n-local 108.67987 106.87378 104.45201 1.59981 0.58924 0.51027 augment -20.26729 -19.99457 -20.98435 -0.02936 0.16549 -0.26778 Kinetic 775.80179 791.16660 790.32115 -7.54018 -2.01557 -5.12719 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.4933903 -3.1286688 -3.2100873 -0.6012641 0.1806182 -0.2451648 in kB -1.1077204 -2.3206862 -2.3810783 -0.4459869 0.1339733 -0.1818507 external PRESSURE = -1.9364950 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 ----------------------------------------------------------------------------------------------- 0.715E+02 0.286E+02 -.193E+02 -.714E+02 -.275E+02 0.195E+02 0.224E-01 -.878E+00 -.210E+00 -.115E-03 0.352E-04 0.413E-04 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0.329E+01 0.453E+02 -.156E+02 -.405E+01 -.482E+02 0.152E+02 0.761E+00 0.294E+01 0.363E+00 0.474E-06 0.667E-05 0.200E-04 0.237E+02 0.740E+02 0.434E+02 -.264E+02 -.799E+02 -.461E+02 0.280E+01 0.602E+01 0.276E+01 0.948E-05 0.282E-04 -.113E-04 0.264E+02 -.392E+02 0.734E+01 -.312E+02 0.440E+02 -.653E+01 0.494E+01 -.498E+01 -.828E+00 0.346E-04 -.414E-04 -.215E-04 ----------------------------------------------------------------------------------------------- 0.242E+02 0.705E+00 0.162E+02 0.462E-13 0.355E-13 0.124E-13 -.242E+02 -.706E+00 -.163E+02 -.501E-03 0.505E-04 -.423E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.47305 5.42471 6.23322 0.099725 0.167994 0.017795 11.04848 5.99270 6.61499 0.041009 -0.013280 0.091551 8.80116 5.44364 5.01934 -0.116283 -0.004544 -0.013772 5.47728 6.82069 6.49304 -0.030375 0.028109 0.065066 2.74980 5.55792 5.93911 -0.076680 0.006299 0.000839 5.15666 3.80854 6.29076 0.006210 -0.036440 0.041280 10.47787 5.77122 4.97761 -0.024413 -0.145995 -0.064523 12.59316 6.72902 6.94289 -0.012137 -0.009336 -0.016869 10.07755 5.38483 7.93932 0.057140 0.005826 -0.049092 6.53500 7.13301 5.24636 0.075623 0.064709 -0.115553 4.61122 8.01819 6.65105 -0.125744 -0.029819 0.125644 6.39944 6.58253 7.64404 -0.105424 0.035643 -0.115828 2.39143 7.00681 5.90655 0.004515 -0.026498 -0.010783 1.98554 4.87265 7.02180 -0.033689 -0.002907 0.000970 2.38925 4.92585 4.63576 -0.015965 -0.012398 -0.023813 6.08707 3.56160 5.14805 -0.006577 0.001729 -0.008011 4.01695 2.84898 6.19661 0.000324 -0.017441 0.004697 5.90192 3.59712 7.56711 -0.002465 0.001976 -0.021940 6.22663 7.32317 4.34652 -0.136824 0.035475 0.065790 10.82704 7.01485 4.22496 0.030560 0.004186 -0.018832 11.09630 4.58047 4.31711 0.099602 0.031103 0.005745 13.26122 7.00101 5.63311 0.010403 0.009922 -0.002660 13.46729 5.82178 7.74484 0.030004 -0.011573 0.015753 12.45984 8.01609 7.68975 0.003555 0.026548 0.018738 8.82976 6.17013 8.16291 -0.017193 0.018042 -0.002265 10.92290 5.51554 9.16882 0.012092 0.001184 0.006486 9.71119 3.94856 7.76429 0.002109 -0.020197 0.000179 8.40705 4.59424 4.62249 0.122922 0.034412 0.017644 8.08444 6.16977 5.13464 0.107978 -0.142730 -0.014237 ----------------------------------------------------------------------------------- total drift: -0.006937 -0.001062 -0.016269 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5306057044 eV energy without entropy= -134.5497358710 energy(sigma->0) = -134.53698243 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.968 2.196 0.006 3.171 2 0.969 2.199 0.006 3.175 3 0.959 2.251 0.013 3.223 4 0.681 0.969 0.261 1.911 5 0.693 0.990 0.167 1.850 6 0.693 0.992 0.165 1.849 7 0.679 0.987 0.244 1.910 8 0.691 0.994 0.170 1.855 9 0.690 0.987 0.169 1.846 10 1.242 2.957 0.010 4.209 11 0.152 0.001 0.000 0.153 12 0.150 0.001 0.000 0.151 13 0.150 0.001 0.000 0.150 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 0.151 18 0.150 0.001 0.000 0.150 19 0.154 0.006 0.000 0.160 20 0.152 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 0.151 0.001 0.000 0.151 25 0.151 0.001 0.000 0.152 26 0.150 0.001 0.000 0.151 27 0.150 0.001 0.000 0.151 28 0.160 0.004 0.000 0.165 29 0.154 0.004 0.000 0.159 -------------------------------------------------- tot 11.14 15.54 1.21 27.90 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): 148.020 User time (sec): 146.792 System time (sec): 1.228 Elapsed time (sec): 148.142 Maximum memory used (kb): 1201596. Average memory used (kb): N/A Minor page faults: 163918 Major page faults: 0 Voluntary context switches: 3453