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 21:48:55 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 0.453 0.519- 4 1.73 5 1.76 6 1.76 2 0.737 0.499 0.551- 8 1.74 9 1.75 7 1.76 3 0.586 0.455 0.418- 28 1.01 29 1.03 7 1.70 4 0.366 0.568 0.541- 11 1.48 12 1.48 10 1.67 1 1.73 5 0.183 0.464 0.495- 13 1.49 14 1.49 15 1.49 1 1.76 6 0.343 0.318 0.524- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.698 0.481 0.415- 21 1.49 20 1.50 3 1.70 2 1.76 8 0.840 0.560 0.578- 22 1.50 23 1.50 24 1.50 2 1.74 9 0.672 0.448 0.661- 27 1.49 25 1.49 26 1.50 2 1.75 10 0.437 0.591 0.437- 19 0.97 4 1.67 11 0.308 0.668 0.553- 4 1.48 12 0.426 0.549 0.637- 4 1.48 13 0.159 0.584 0.492- 5 1.49 14 0.132 0.406 0.585- 5 1.49 15 0.159 0.411 0.386- 5 1.49 16 0.405 0.297 0.429- 6 1.49 17 0.267 0.238 0.516- 6 1.49 18 0.393 0.300 0.631- 6 1.49 19 0.416 0.610 0.363- 10 0.97 20 0.722 0.584 0.352- 7 1.50 21 0.739 0.382 0.360- 7 1.49 22 0.885 0.583 0.469- 8 1.50 23 0.898 0.485 0.645- 8 1.50 24 0.831 0.668 0.641- 8 1.50 25 0.589 0.514 0.680- 9 1.49 26 0.729 0.459 0.764- 9 1.50 27 0.648 0.329 0.647- 9 1.49 28 0.560 0.384 0.386- 3 1.01 29 0.538 0.515 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) 0.298310560 0.453113420 0.519089700 0.736772710 0.499115670 0.551407340 0.586342900 0.455157620 0.418175890 0.365791120 0.567811260 0.541169240 0.182925270 0.463702920 0.495084950 0.343326360 0.317709450 0.524340770 0.697621070 0.480903130 0.414772020 0.839718170 0.560198920 0.578365350 0.672352310 0.448496230 0.661469100 0.437094750 0.590668520 0.437249070 0.308448570 0.667611150 0.552767880 0.426183570 0.548895240 0.637023700 0.158892750 0.584158930 0.492391220 0.131984250 0.406401480 0.585202980 0.158788890 0.410967750 0.386442690 0.405416360 0.297307920 0.429145250 0.267313790 0.237873640 0.516303060 0.392858770 0.300172120 0.630543350 0.416404400 0.609704200 0.362997800 0.722071980 0.584443150 0.351952590 0.738711360 0.382029040 0.360330740 0.884544570 0.582970170 0.469416110 0.898253270 0.484736920 0.645431140 0.831078000 0.667671340 0.640712370 0.588908290 0.513928610 0.680181970 0.728696060 0.459308130 0.764076860 0.647848800 0.328676350 0.646865770 0.559902090 0.384449020 0.385772200 0.537872940 0.514786040 0.427739450 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) 0.29831056 0.45311342 0.51908970 0.73677271 0.49911567 0.55140734 0.58634290 0.45515762 0.41817589 0.36579112 0.56781126 0.54116924 0.18292527 0.46370292 0.49508495 0.34332636 0.31770945 0.52434077 0.69762107 0.48090313 0.41477202 0.83971817 0.56019892 0.57836535 0.67235231 0.44849623 0.66146910 0.43709475 0.59066852 0.43724907 0.30844857 0.66761115 0.55276788 0.42618357 0.54889524 0.63702370 0.15889275 0.58415893 0.49239122 0.13198425 0.40640148 0.58520298 0.15878889 0.41096775 0.38644269 0.40541636 0.29730792 0.42914525 0.26731379 0.23787364 0.51630306 0.39285877 0.30017212 0.63054335 0.41640440 0.60970420 0.36299780 0.72207198 0.58444315 0.35195259 0.73871136 0.38202904 0.36033074 0.88454457 0.58297017 0.46941611 0.89825327 0.48473692 0.64543114 0.83107800 0.66767134 0.64071237 0.58890829 0.51392861 0.68018197 0.72869606 0.45930813 0.76407686 0.64784880 0.32867635 0.64686577 0.55990209 0.38444902 0.38577220 0.53787294 0.51478604 0.42773945 position of ions in cartesian coordinates (Angst): 4.47465840 5.43736104 6.22907640 11.05159065 5.98938804 6.61688808 8.79514350 5.46189144 5.01811068 5.48686680 6.81373512 6.49403088 2.74387905 5.56443504 5.94101940 5.14989540 3.81251340 6.29208924 10.46431605 5.77083756 4.97726424 12.59577255 6.72238704 6.94038420 10.08528465 5.38195476 7.93762920 6.55642125 7.08802224 5.24698884 4.62672855 8.01133380 6.63321456 6.39275355 6.58674288 7.64428440 2.38339125 7.00990716 5.90869464 1.97976375 4.87681776 7.02243576 2.38183335 4.93161300 4.63731228 6.08124540 3.56769504 5.14974300 4.00970685 2.85448368 6.19563672 5.89288155 3.60206544 7.56652020 6.24606600 7.31645040 4.35597360 10.83107970 7.01331780 4.22343108 11.08067040 4.58434848 4.32396888 13.26816855 6.99564204 5.63299332 13.47379905 5.81684304 7.74517368 12.46617000 8.01205608 7.68854844 8.83362435 6.16714332 8.16218364 10.93044090 5.51169756 9.16892232 9.71773200 3.94411620 7.76238924 8.39853135 4.61338824 4.62926640 8.06809410 6.17743248 5.13287340 -------------------------------------------------------------------------------------------------------- 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 411351. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3184. 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 2425 Maximum index for augmentation-charges 4334 (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) : 0.4078012E+03 (-0.1590518E+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 = 1943.74226776 -Hartree energ DENC = -3454.92546709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.87793491 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.03604482 eigenvalues EBANDS = -341.52290043 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 407.80117187 eV energy without entropy = 407.83721669 energy(sigma->0) = 407.81318681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4194407E+03 (-0.3996825E+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 = 1943.74226776 -Hartree energ DENC = -3454.92546709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.87793491 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01623288 eigenvalues EBANDS = -761.01590876 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -11.63955875 eV energy without entropy = -11.65579164 energy(sigma->0) = -11.64496971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1289333E+03 (-0.1282318E+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 = 1943.74226776 -Hartree energ DENC = -3454.92546709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.87793491 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01228089 eigenvalues EBANDS = -889.94528229 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.57288428 eV energy without entropy = -140.58516516 energy(sigma->0) = -140.57697790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8403800E+01 (-0.8385157E+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 = 1943.74226776 -Hartree energ DENC = -3454.92546709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.87793491 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01755877 eigenvalues EBANDS = -898.35436062 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.97668472 eV energy without entropy = -148.99424349 energy(sigma->0) = -148.98253765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2250783E+00 (-0.2249638E+00) number of electron 63.9999980 magnetization augmentation part 1.0311043 magnetization Broyden mixing: rms(total) = 0.24848E+01 rms(broyden)= 0.24836E+01 rms(prec ) = 0.27979E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.74226776 -Hartree energ DENC = -3454.92546709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.87793491 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01780311 eigenvalues EBANDS = -898.57968323 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.20176300 eV energy without entropy = -149.21956611 energy(sigma->0) = -149.20769737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.1239269E+02 (-0.3658536E+01) number of electron 63.9999985 magnetization augmentation part 0.5945713 magnetization Broyden mixing: rms(total) = 0.13120E+01 rms(broyden)= 0.13118E+01 rms(prec ) = 0.14051E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2797 1.2797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.74226776 -Hartree energ DENC = -3568.10690990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.66350088 PAW double counting = 3179.87174190 -3081.18232493 entropy T*S EENTRO = 0.02147429 eigenvalues EBANDS = -779.46481509 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.80907366 eV energy without entropy = -136.83054795 energy(sigma->0) = -136.81623175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1492678E+01 (-0.4798750E+00) number of electron 63.9999985 magnetization augmentation part 0.4679945 magnetization Broyden mixing: rms(total) = 0.59854E+00 rms(broyden)= 0.59832E+00 rms(prec ) = 0.66114E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3311 1.2874 1.3747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.74226776 -Hartree energ DENC = -3613.61281234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.48592991 PAW double counting = 5366.19963674 -5268.02087672 entropy T*S EENTRO = 0.01925365 eigenvalues EBANDS = -735.77578646 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.31639602 eV energy without entropy = -135.33564968 energy(sigma->0) = -135.32281391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.6317044E+00 (-0.9118229E-01) number of electron 63.9999985 magnetization augmentation part 0.4978113 magnetization Broyden mixing: rms(total) = 0.20600E+00 rms(broyden)= 0.20598E+00 rms(prec ) = 0.24805E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4904 2.2236 1.1239 1.1239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.74226776 -Hartree energ DENC = -3634.17602036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.30905458 PAW double counting = 6258.52726186 -6160.54793883 entropy T*S EENTRO = 0.01858177 eigenvalues EBANDS = -716.20388988 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.68469167 eV energy without entropy = -134.70327344 energy(sigma->0) = -134.69088559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1628347E+00 (-0.2768067E-01) number of electron 63.9999985 magnetization augmentation part 0.5044270 magnetization Broyden mixing: rms(total) = 0.57819E-01 rms(broyden)= 0.57770E-01 rms(prec ) = 0.95289E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4073 2.2144 1.0367 1.1891 1.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.74226776 -Hartree energ DENC = -3656.08140694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.80600379 PAW double counting = 6713.39706695 -6615.55254233 entropy T*S EENTRO = 0.01834514 eigenvalues EBANDS = -695.49758283 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52185701 eV energy without entropy = -134.54020215 energy(sigma->0) = -134.52797206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.2311842E-01 (-0.5895313E-02) number of electron 63.9999985 magnetization augmentation part 0.4973436 magnetization Broyden mixing: rms(total) = 0.39974E-01 rms(broyden)= 0.39956E-01 rms(prec ) = 0.67483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5479 2.2033 2.2033 0.9612 1.1859 1.1859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.74226776 -Hartree energ DENC = -3664.60053482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.12977560 PAW double counting = 6715.13750404 -6617.28633613 entropy T*S EENTRO = 0.01842783 eigenvalues EBANDS = -687.28583430 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49873859 eV energy without entropy = -134.51716642 energy(sigma->0) = -134.50488120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.9926424E-02 (-0.1094185E-02) number of electron 63.9999985 magnetization augmentation part 0.4977064 magnetization Broyden mixing: rms(total) = 0.16307E-01 rms(broyden)= 0.16304E-01 rms(prec ) = 0.39979E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5392 2.4733 2.4733 0.9953 0.9953 1.1488 1.1488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.74226776 -Hartree energ DENC = -3670.37773972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.26112961 PAW double counting = 6668.83419667 -6570.94458190 entropy T*S EENTRO = 0.01851127 eigenvalues EBANDS = -681.66858730 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48881217 eV energy without entropy = -134.50732344 energy(sigma->0) = -134.49498259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.3791453E-02 (-0.6632768E-03) number of electron 63.9999985 magnetization augmentation part 0.4979705 magnetization Broyden mixing: rms(total) = 0.13881E-01 rms(broyden)= 0.13879E-01 rms(prec ) = 0.28657E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5884 2.8365 2.6449 0.9453 1.1695 1.1695 1.1763 1.1763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.74226776 -Hartree energ DENC = -3675.54469621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.42476201 PAW double counting = 6670.43314831 -6572.53336980 entropy T*S EENTRO = 0.01853412 eigenvalues EBANDS = -676.67165835 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48502072 eV energy without entropy = -134.50355484 energy(sigma->0) = -134.49119876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.4360743E-02 (-0.6008276E-03) number of electron 63.9999985 magnetization augmentation part 0.4971502 magnetization Broyden mixing: rms(total) = 0.10769E-01 rms(broyden)= 0.10764E-01 rms(prec ) = 0.18156E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7144 3.8683 2.3867 2.2606 1.1559 1.1559 0.9671 0.9603 0.9603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.74226776 -Hartree energ DENC = -3679.64911545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.47874718 PAW double counting = 6642.18596328 -6544.27062510 entropy T*S EENTRO = 0.01848367 eigenvalues EBANDS = -672.64109425 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48938146 eV energy without entropy = -134.50786513 energy(sigma->0) = -134.49554268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.5641599E-02 (-0.2760909E-03) number of electron 63.9999985 magnetization augmentation part 0.4976274 magnetization Broyden mixing: rms(total) = 0.87123E-02 rms(broyden)= 0.87078E-02 rms(prec ) = 0.12392E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6843 4.2047 2.3573 2.3573 1.2055 1.2055 0.9045 0.9590 0.9825 0.9825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.74226776 -Hartree energ DENC = -3682.16885841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.52432977 PAW double counting = 6644.37684562 -6546.46045084 entropy T*S EENTRO = 0.01848596 eigenvalues EBANDS = -670.17363435 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49502306 eV energy without entropy = -134.51350902 energy(sigma->0) = -134.50118505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.4783659E-02 (-0.1988636E-03) number of electron 63.9999985 magnetization augmentation part 0.4984624 magnetization Broyden mixing: rms(total) = 0.49617E-02 rms(broyden)= 0.49563E-02 rms(prec ) = 0.77563E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7422 4.9869 2.3634 2.3634 1.0700 1.0350 1.0350 1.2072 1.2072 1.0768 1.0768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.74226776 -Hartree energ DENC = -3682.64863158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.51598707 PAW double counting = 6644.94337230 -6547.03015558 entropy T*S EENTRO = 0.01852244 eigenvalues EBANDS = -669.68716056 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49980672 eV energy without entropy = -134.51832916 energy(sigma->0) = -134.50598087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.3692309E-02 (-0.4717134E-04) number of electron 63.9999985 magnetization augmentation part 0.4981676 magnetization Broyden mixing: rms(total) = 0.42598E-02 rms(broyden)= 0.42583E-02 rms(prec ) = 0.61213E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7746 5.4801 2.7288 2.3084 1.2566 1.2566 1.2681 1.2681 0.9359 0.9359 1.0412 1.0412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.74226776 -Hartree energ DENC = -3682.96025908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.50929911 PAW double counting = 6649.59043857 -6551.67772663 entropy T*S EENTRO = 0.01848373 eigenvalues EBANDS = -669.37199391 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50349903 eV energy without entropy = -134.52198275 energy(sigma->0) = -134.50966027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2509499E-02 (-0.1481494E-04) number of electron 63.9999985 magnetization augmentation part 0.4982819 magnetization Broyden mixing: rms(total) = 0.31554E-02 rms(broyden)= 0.31553E-02 rms(prec ) = 0.45412E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9186 6.8149 3.0798 2.1751 2.1751 1.0816 1.0816 1.2050 1.2050 1.2255 1.0242 1.0242 0.9311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.74226776 -Hartree energ DENC = -3683.09473604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.49967804 PAW double counting = 6649.23461357 -6551.32165057 entropy T*S EENTRO = 0.01850403 eigenvalues EBANDS = -669.23067675 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50600853 eV energy without entropy = -134.52451256 energy(sigma->0) = -134.51217654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2617487E-02 (-0.3555704E-04) number of electron 63.9999985 magnetization augmentation part 0.4981674 magnetization Broyden mixing: rms(total) = 0.11673E-02 rms(broyden)= 0.11657E-02 rms(prec ) = 0.20355E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9353 7.1562 3.5893 2.3713 2.3713 1.1281 1.1281 1.0943 1.0943 1.1934 1.1934 0.9887 0.9254 0.9254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.74226776 -Hartree energ DENC = -3683.22995509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.49500352 PAW double counting = 6650.35623920 -6552.44330680 entropy T*S EENTRO = 0.01850621 eigenvalues EBANDS = -669.09337225 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50862601 eV energy without entropy = -134.52713223 energy(sigma->0) = -134.51479475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1007346E-02 (-0.1108385E-04) number of electron 63.9999985 magnetization augmentation part 0.4979342 magnetization Broyden mixing: rms(total) = 0.14948E-02 rms(broyden)= 0.14939E-02 rms(prec ) = 0.18893E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8946 7.4740 3.6487 2.3566 2.3566 1.1638 1.1638 1.1313 1.1313 1.1354 1.1354 1.0473 1.0473 0.9607 0.7715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.74226776 -Hartree energ DENC = -3683.26871614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.49448598 PAW double counting = 6651.65706946 -6553.74489895 entropy T*S EENTRO = 0.01848330 eigenvalues EBANDS = -669.05431620 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50963336 eV energy without entropy = -134.52811666 energy(sigma->0) = -134.51579446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.3203829E-03 (-0.1834825E-05) number of electron 63.9999985 magnetization augmentation part 0.4978105 magnetization Broyden mixing: rms(total) = 0.12168E-02 rms(broyden)= 0.12166E-02 rms(prec ) = 0.15464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0199 7.9974 4.3033 2.6505 2.6505 2.1936 1.1233 1.1233 0.9781 0.9781 1.1782 1.1782 1.1507 0.9017 0.9454 0.9454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.74226776 -Hartree energ DENC = -3683.30964137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.49605673 PAW double counting = 6651.32308318 -6553.41105202 entropy T*S EENTRO = 0.01848739 eigenvalues EBANDS = -669.01514684 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50995374 eV energy without entropy = -134.52844114 energy(sigma->0) = -134.51611621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.5062877E-03 (-0.5181536E-05) number of electron 63.9999985 magnetization augmentation part 0.4978789 magnetization Broyden mixing: rms(total) = 0.43230E-03 rms(broyden)= 0.43143E-03 rms(prec ) = 0.55851E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0069 8.3646 4.9285 2.7812 2.4261 1.9957 1.4475 1.1168 1.1168 1.1629 1.1629 0.9873 0.9873 0.9779 0.9779 0.9205 0.7560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.74226776 -Hartree energ DENC = -3683.30118571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.49529635 PAW double counting = 6649.19775689 -6551.28516759 entropy T*S EENTRO = 0.01850051 eigenvalues EBANDS = -669.02391967 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51046003 eV energy without entropy = -134.52896054 energy(sigma->0) = -134.51662687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.3933443E-04 (-0.5848670E-06) number of electron 63.9999985 magnetization augmentation part 0.4979834 magnetization Broyden mixing: rms(total) = 0.36971E-03 rms(broyden)= 0.36954E-03 rms(prec ) = 0.46531E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9806 8.3976 5.0793 2.8766 2.4757 1.9065 1.0964 1.0964 0.9974 0.9974 1.1957 1.1957 1.2514 1.2514 1.0117 0.9813 0.9813 0.8782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.74226776 -Hartree energ DENC = -3683.28840792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.49445862 PAW double counting = 6649.38374821 -6551.47108435 entropy T*S EENTRO = 0.01849424 eigenvalues EBANDS = -669.03596737 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51049936 eV energy without entropy = -134.52899361 energy(sigma->0) = -134.51666411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 320 total energy-change (2. order) :-0.7093143E-04 (-0.3453717E-06) number of electron 63.9999985 magnetization augmentation part 0.4980078 magnetization Broyden mixing: rms(total) = 0.21555E-03 rms(broyden)= 0.21547E-03 rms(prec ) = 0.27588E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0727 8.7634 5.8875 3.2461 2.3703 2.3703 1.9311 1.5899 1.0999 1.0999 1.1533 1.1533 0.9957 0.9957 1.0126 1.0126 0.9311 0.8482 0.8482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.74226776 -Hartree energ DENC = -3683.28593260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.49434972 PAW double counting = 6649.65311693 -6551.74035978 entropy T*S EENTRO = 0.01849098 eigenvalues EBANDS = -669.03849473 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51057030 eV energy without entropy = -134.52906128 energy(sigma->0) = -134.51673396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3523561E-04 (-0.2665568E-06) number of electron 63.9999985 magnetization augmentation part 0.4979929 magnetization Broyden mixing: rms(total) = 0.12838E-03 rms(broyden)= 0.12833E-03 rms(prec ) = 0.15651E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0858 8.9575 6.1745 3.6252 2.5990 2.1632 1.9198 1.1059 1.1059 1.3950 1.3950 1.0081 1.0081 1.2162 1.2162 1.0435 0.9718 0.9718 0.9361 0.8170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.74226776 -Hartree energ DENC = -3683.29400285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.49470698 PAW double counting = 6650.05428722 -6552.14158088 entropy T*S EENTRO = 0.01848950 eigenvalues EBANDS = -669.03076471 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51060553 eV energy without entropy = -134.52909503 energy(sigma->0) = -134.51676870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.9044773E-05 (-0.9578794E-07) number of electron 63.9999985 magnetization augmentation part 0.4979929 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.74226776 -Hartree energ DENC = -3683.30074340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.49479931 PAW double counting = 6649.93795344 -6552.02527168 entropy T*S EENTRO = 0.01849149 eigenvalues EBANDS = -669.02410292 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51061458 eV energy without entropy = -134.52910606 energy(sigma->0) = -134.51677841 -------------------------------------------------------------------------------------------------------- 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 -72.5083 2 -71.7820 3 -71.7881 4 -93.4126 5 -93.0621 6 -93.1488 7 -92.5141 8 -92.5509 9 -92.4966 10 -80.4643 11 -40.2916 12 -40.2544 13 -40.2861 14 -40.1431 15 -40.1532 16 -40.2776 17 -40.3978 18 -40.2824 19 -44.7728 20 -39.4842 21 -39.5173 22 -39.8113 23 -39.6986 24 -39.6767 25 -39.6138 26 -39.6638 27 -39.6600 28 -42.6494 29 -42.1292 E-fermi : -4.9095 XC(G=0): -1.8550 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0.010 -0.008 0.005 -0.007 -0.034 -0.430 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 2179.64241 -112.62206 -123.28003 201.62408 -69.40121 34.95007 Hartree 2507.14782 601.76273 574.39425 114.15542 -54.37285 28.21471 E(xc) -230.40274 -231.14955 -231.09869 0.09976 -0.01121 0.10131 Local -5327.09114 -1144.61887 -1103.38391 -311.01872 124.45945 -58.75328 n-local 109.06268 106.78333 104.38500 1.82380 0.61603 0.55272 augment -20.30397 -20.00999 -20.95892 -0.00521 0.20867 -0.26619 Kinetic 775.51847 791.95542 791.43819 -7.18187 -1.25594 -5.16151 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.9571920 -2.4296928 -3.0348337 -0.5027386 0.2429401 -0.3621637 in kB -0.7099960 -1.8022217 -2.2510841 -0.3729057 0.1802005 -0.2686345 external PRESSURE = -1.5877673 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 ----------------------------------------------------------------------------------------------- 0.740E+02 0.285E+02 -.187E+02 -.742E+02 -.275E+02 0.185E+02 -.913E-02 -.114E+01 0.171E+00 -.299E-03 0.166E-03 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0.973E-04 0.328E+01 0.453E+02 -.156E+02 -.403E+01 -.482E+02 0.152E+02 0.758E+00 0.293E+01 0.360E+00 0.144E-05 -.531E-04 0.528E-04 0.239E+02 0.745E+02 0.432E+02 -.266E+02 -.807E+02 -.459E+02 0.286E+01 0.607E+01 0.273E+01 -.687E-04 -.119E-03 -.102E-03 0.251E+02 -.380E+02 0.756E+01 -.299E+02 0.428E+02 -.673E+01 0.501E+01 -.489E+01 -.817E+00 -.308E-04 0.407E-05 -.518E-04 ----------------------------------------------------------------------------------------------- 0.233E+02 -.117E+01 0.148E+02 -.924E-13 -.284E-13 0.160E-13 -.233E+02 0.116E+01 -.149E+02 -.152E-02 0.256E-03 -.905E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.47466 5.43736 6.22908 -0.135316 -0.153160 0.027679 11.05159 5.98939 6.61689 0.002153 -0.017747 -0.086070 8.79514 5.46189 5.01811 -0.258170 -0.069702 0.000229 5.48687 6.81374 6.49403 -0.053237 0.128766 -0.088136 2.74388 5.56444 5.94102 0.046191 -0.015734 -0.004896 5.14990 3.81251 6.29209 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8.16218 0.023886 -0.010552 -0.004521 10.93044 5.51170 9.16892 -0.003411 -0.002458 -0.007302 9.71773 3.94412 7.76239 0.005813 0.003969 0.002707 8.39853 4.61339 4.62927 0.101250 -0.111995 -0.028095 8.06809 6.17743 5.13287 0.162756 -0.078884 0.015132 ----------------------------------------------------------------------------------- total drift: 0.000961 -0.006898 -0.018913 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5106145758 eV energy without entropy= -134.5291060646 energy(sigma->0) = -134.51677841 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.200 0.006 3.175 3 0.960 2.258 0.013 3.231 4 0.683 0.978 0.265 1.926 5 0.693 0.988 0.166 1.847 6 0.693 0.992 0.163 1.848 7 0.679 0.990 0.246 1.915 8 0.690 0.993 0.171 1.854 9 0.690 0.987 0.170 1.847 10 1.243 2.958 0.010 4.210 11 0.153 0.001 0.000 0.153 12 0.152 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 0.151 18 0.150 0.001 0.000 0.150 19 0.153 0.006 0.000 0.160 20 0.151 0.001 0.000 0.152 21 0.153 0.001 0.000 0.153 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 0.166 29 0.154 0.004 0.000 0.158 -------------------------------------------------- tot 11.15 15.56 1.22 27.93 total amount of memory used by VASP MPI-rank0 411351. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3184. 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): 146.186 User time (sec): 144.990 System time (sec): 1.196 Elapsed time (sec): 146.429 Maximum memory used (kb): 1188820. Average memory used (kb): N/A Minor page faults: 165324 Major page faults: 0 Voluntary context switches: 3854