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 22:17:27 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 0.292 0.457 0.520- 4 1.74 5 1.76 6 1.76 2 0.742 0.495 0.551- 8 1.74 9 1.75 7 1.75 3 0.591 0.451 0.418- 28 1.02 29 1.02 7 1.71 4 0.360 0.573 0.541- 11 1.49 12 1.49 10 1.67 1 1.74 5 0.177 0.468 0.496- 13 1.49 14 1.49 15 1.49 1 1.76 6 0.337 0.322 0.525- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.703 0.477 0.414- 21 1.49 20 1.49 3 1.71 2 1.75 8 0.845 0.556 0.578- 23 1.49 22 1.50 24 1.50 2 1.74 9 0.678 0.444 0.661- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.432 0.595 0.437- 19 0.97 4 1.67 11 0.302 0.672 0.554- 4 1.49 12 0.420 0.553 0.638- 4 1.49 13 0.153 0.589 0.493- 5 1.49 14 0.126 0.411 0.586- 5 1.49 15 0.153 0.415 0.387- 5 1.49 16 0.399 0.302 0.430- 6 1.49 17 0.261 0.242 0.517- 6 1.49 18 0.387 0.305 0.631- 6 1.49 19 0.410 0.614 0.364- 10 0.97 20 0.728 0.580 0.351- 7 1.49 21 0.745 0.378 0.360- 7 1.49 22 0.890 0.579 0.469- 8 1.50 23 0.904 0.481 0.645- 8 1.49 24 0.837 0.664 0.640- 8 1.50 25 0.594 0.510 0.680- 9 1.49 26 0.734 0.455 0.763- 9 1.50 27 0.653 0.325 0.646- 9 1.49 28 0.566 0.380 0.385- 3 1.02 29 0.543 0.511 0.427- 3 1.02 LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.292128160 0.457224090 0.519898700 0.742343280 0.494922370 0.550694150 0.591196830 0.451324080 0.417686840 0.360121410 0.572571130 0.540918850 0.177076360 0.468101630 0.495619850 0.337354880 0.322237940 0.524778650 0.703338580 0.477072690 0.414369370 0.845405520 0.556184140 0.577945190 0.677788070 0.444340430 0.661094970 0.432186300 0.594505410 0.437460650 0.302037010 0.672240190 0.553819460 0.420246200 0.553253800 0.637692540 0.152940360 0.588715700 0.492792660 0.125944390 0.410864880 0.585675620 0.152846460 0.415368770 0.387046730 0.399420550 0.301593410 0.429606760 0.261393090 0.242233710 0.516968780 0.386978580 0.304544440 0.631127590 0.410159620 0.614185460 0.364072790 0.727719430 0.580195600 0.351492850 0.744563170 0.377737780 0.359659640 0.890074870 0.578906470 0.468908150 0.903760840 0.480639960 0.644841770 0.836613230 0.663535720 0.640247970 0.594497430 0.509752370 0.679618930 0.734214520 0.455170250 0.763489690 0.653440960 0.324576840 0.646397510 0.565633920 0.379990820 0.385205140 0.543009900 0.510978260 0.427288740 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) 0.29212816 0.45722409 0.51989870 0.74234328 0.49492237 0.55069415 0.59119683 0.45132408 0.41768684 0.36012141 0.57257113 0.54091885 0.17707636 0.46810163 0.49561985 0.33735488 0.32223794 0.52477865 0.70333858 0.47707269 0.41436937 0.84540552 0.55618414 0.57794519 0.67778807 0.44434043 0.66109497 0.43218630 0.59450541 0.43746065 0.30203701 0.67224019 0.55381946 0.42024620 0.55325380 0.63769254 0.15294036 0.58871570 0.49279266 0.12594439 0.41086488 0.58567562 0.15284646 0.41536877 0.38704673 0.39942055 0.30159341 0.42960676 0.26139309 0.24223371 0.51696878 0.38697858 0.30454444 0.63112759 0.41015962 0.61418546 0.36407279 0.72771943 0.58019560 0.35149285 0.74456317 0.37773778 0.35965964 0.89007487 0.57890647 0.46890815 0.90376084 0.48063996 0.64484177 0.83661323 0.66353572 0.64024797 0.59449743 0.50975237 0.67961893 0.73421452 0.45517025 0.76348969 0.65344096 0.32457684 0.64639751 0.56563392 0.37999082 0.38520514 0.54300990 0.51097826 0.42728874 position of ions in cartesian coordinates (Angst): 4.38192240 5.48668908 6.23878440 11.13514920 5.93906844 6.60832980 8.86795245 5.41588896 5.01224208 5.40182115 6.87085356 6.49102620 2.65614540 5.61721956 5.94743820 5.06032320 3.86685528 6.29734380 10.55007870 5.72487228 4.97243244 12.68108280 6.67420968 6.93534228 10.16682105 5.33208516 7.93313964 6.48279450 7.13406492 5.24952780 4.53055515 8.06688228 6.64583352 6.30369300 6.63904560 7.65231048 2.29410540 7.06458840 5.91351192 1.88916585 4.93037856 7.02810744 2.29269690 4.98442524 4.64456076 5.99130825 3.61912092 5.15528112 3.92089635 2.90680452 6.20362536 5.80467870 3.65453328 7.57353108 6.15239430 7.37022552 4.36887348 10.91579145 6.96234720 4.21791420 11.16844755 4.53285336 4.31591568 13.35112305 6.94687764 5.62689780 13.55641260 5.76767952 7.73810124 12.54919845 7.96242864 7.68297564 8.91746145 6.11702844 8.15542716 11.01321780 5.46204300 9.16187628 9.80161440 3.89492208 7.75677012 8.48450880 4.55988984 4.62246168 8.14514850 6.13173912 5.12746488 -------------------------------------------------------------------------------------------------------- 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 411359. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3192. 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 2432 Maximum index for augmentation-charges 4331 (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) : 0.4062019E+03 (-0.1590351E+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 = 1886.00131947 -Hartree energ DENC = -3398.63029800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.70310198 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.03522563 eigenvalues EBANDS = -341.50241492 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 406.20186445 eV energy without entropy = 406.23709008 energy(sigma->0) = 406.21360633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4185368E+03 (-0.3989763E+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 = 1886.00131947 -Hartree energ DENC = -3398.63029800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.70310198 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00465655 eigenvalues EBANDS = -760.07906615 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -12.33490461 eV energy without entropy = -12.33956115 energy(sigma->0) = -12.33645679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1283637E+03 (-0.1276769E+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 = 1886.00131947 -Hartree energ DENC = -3398.63029800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.70310198 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01404986 eigenvalues EBANDS = -888.45213243 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.69857758 eV energy without entropy = -140.71262744 energy(sigma->0) = -140.70326086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8289512E+01 (-0.8271821E+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 = 1886.00131947 -Hartree energ DENC = -3398.63029800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.70310198 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01912794 eigenvalues EBANDS = -896.74672275 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.98808981 eV energy without entropy = -149.00721775 energy(sigma->0) = -148.99446579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2223133E+00 (-0.2222025E+00) number of electron 63.9999903 magnetization augmentation part 1.0295597 magnetization Broyden mixing: rms(total) = 0.24788E+01 rms(broyden)= 0.24777E+01 rms(prec ) = 0.27920E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1886.00131947 -Hartree energ DENC = -3398.63029800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.70310198 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01937733 eigenvalues EBANDS = -896.96928541 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.21040308 eV energy without entropy = -149.22978041 energy(sigma->0) = -149.21686219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.1235054E+02 (-0.3691539E+01) number of electron 63.9999912 magnetization augmentation part 0.5889775 magnetization Broyden mixing: rms(total) = 0.13084E+01 rms(broyden)= 0.13082E+01 rms(prec ) = 0.14012E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2728 1.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1886.00131947 -Hartree energ DENC = -3511.75217700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.50750276 PAW double counting = 3169.69788479 -3071.00117453 entropy T*S EENTRO = 0.02202318 eigenvalues EBANDS = -777.98123753 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.85986742 eV energy without entropy = -136.88189060 energy(sigma->0) = -136.86720848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1473941E+01 (-0.4735586E+00) number of electron 63.9999913 magnetization augmentation part 0.4653251 magnetization Broyden mixing: rms(total) = 0.59911E+00 rms(broyden)= 0.59890E+00 rms(prec ) = 0.66167E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3298 1.2643 1.3952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1886.00131947 -Hartree energ DENC = -3556.39048869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.28851662 PAW double counting = 5323.64981899 -5225.44799446 entropy T*S EENTRO = 0.02055438 eigenvalues EBANDS = -735.15364395 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.38592622 eV energy without entropy = -135.40648059 energy(sigma->0) = -135.39277768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6312424E+00 (-0.9162171E-01) number of electron 63.9999913 magnetization augmentation part 0.4958175 magnetization Broyden mixing: rms(total) = 0.20567E+00 rms(broyden)= 0.20565E+00 rms(prec ) = 0.24727E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4881 2.2255 1.1194 1.1194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1886.00131947 -Hartree energ DENC = -3577.10469420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.13574926 PAW double counting = 6218.61517794 -6120.61459863 entropy T*S EENTRO = 0.01918614 eigenvalues EBANDS = -715.45281526 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.75468384 eV energy without entropy = -134.77386998 energy(sigma->0) = -134.76107922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.1600547E+00 (-0.2764426E-01) number of electron 63.9999914 magnetization augmentation part 0.5014142 magnetization Broyden mixing: rms(total) = 0.58177E-01 rms(broyden)= 0.58130E-01 rms(prec ) = 0.94980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3946 2.2092 1.1743 1.1743 1.0206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1886.00131947 -Hartree energ DENC = -3598.87802747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.63350780 PAW double counting = 6674.14159264 -6576.27694201 entropy T*S EENTRO = 0.01891404 eigenvalues EBANDS = -694.88098508 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59462918 eV energy without entropy = -134.61354322 energy(sigma->0) = -134.60093386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.2176702E-01 (-0.5439201E-02) number of electron 63.9999914 magnetization augmentation part 0.4947248 magnetization Broyden mixing: rms(total) = 0.39839E-01 rms(broyden)= 0.39822E-01 rms(prec ) = 0.67513E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5230 2.1417 2.1417 0.9651 1.1832 1.1832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1886.00131947 -Hartree energ DENC = -3606.88867792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.93641148 PAW double counting = 6671.35276599 -6573.47997157 entropy T*S EENTRO = 0.01880631 eigenvalues EBANDS = -687.15950735 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57286216 eV energy without entropy = -134.59166847 energy(sigma->0) = -134.57913093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.9537367E-02 (-0.1039039E-02) number of electron 63.9999914 magnetization augmentation part 0.4946796 magnetization Broyden mixing: rms(total) = 0.16138E-01 rms(broyden)= 0.16134E-01 rms(prec ) = 0.40708E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5389 2.4849 2.4849 0.9913 0.9913 1.1406 1.1406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1886.00131947 -Hartree energ DENC = -3612.55990516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.07463717 PAW double counting = 6629.22732389 -6531.31836500 entropy T*S EENTRO = 0.01907354 eigenvalues EBANDS = -681.65340014 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56332480 eV energy without entropy = -134.58239834 energy(sigma->0) = -134.56968265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.4289626E-02 (-0.6782899E-03) number of electron 63.9999914 magnetization augmentation part 0.4951075 magnetization Broyden mixing: rms(total) = 0.13765E-01 rms(broyden)= 0.13763E-01 rms(prec ) = 0.28514E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6073 2.9565 2.5523 0.9416 1.1983 1.1983 1.2019 1.2019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1886.00131947 -Hartree energ DENC = -3618.08657810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.24658301 PAW double counting = 6624.13235936 -6526.21031620 entropy T*S EENTRO = 0.01908662 eigenvalues EBANDS = -676.30748077 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55903517 eV energy without entropy = -134.57812179 energy(sigma->0) = -134.56539738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4719878E-02 (-0.7051709E-03) number of electron 63.9999914 magnetization augmentation part 0.4940528 magnetization Broyden mixing: rms(total) = 0.10820E-01 rms(broyden)= 0.10814E-01 rms(prec ) = 0.18004E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7146 3.8928 2.4047 2.2325 1.1500 1.1500 0.9700 0.9583 0.9583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1886.00131947 -Hartree energ DENC = -3622.53233219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.31383430 PAW double counting = 6601.31652300 -6503.38148396 entropy T*S EENTRO = 0.01889164 eigenvalues EBANDS = -671.94649874 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56375505 eV energy without entropy = -134.58264669 energy(sigma->0) = -134.57005226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.5299226E-02 (-0.2842819E-03) number of electron 63.9999914 magnetization augmentation part 0.4948770 magnetization Broyden mixing: rms(total) = 0.78324E-02 rms(broyden)= 0.78283E-02 rms(prec ) = 0.11450E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6703 4.1605 2.4279 2.2229 1.1991 1.1991 0.9447 0.9447 0.9671 0.9671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1886.00131947 -Hartree energ DENC = -3624.74865418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.34638268 PAW double counting = 6600.99372322 -6503.05651668 entropy T*S EENTRO = 0.01903759 eigenvalues EBANDS = -669.77033781 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56905427 eV energy without entropy = -134.58809187 energy(sigma->0) = -134.57540014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.4127379E-02 (-0.1558861E-03) number of electron 63.9999914 magnetization augmentation part 0.4955594 magnetization Broyden mixing: rms(total) = 0.50005E-02 rms(broyden)= 0.49961E-02 rms(prec ) = 0.78683E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7142 4.8719 2.4413 2.2135 1.2227 1.2227 0.9832 1.0655 1.0655 1.0279 1.0279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1886.00131947 -Hartree energ DENC = -3625.10657277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.33777987 PAW double counting = 6600.79819233 -6502.86316654 entropy T*S EENTRO = 0.01905919 eigenvalues EBANDS = -669.40578464 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57318165 eV energy without entropy = -134.59224084 energy(sigma->0) = -134.57953472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.4217023E-02 (-0.4312471E-04) number of electron 63.9999914 magnetization augmentation part 0.4953441 magnetization Broyden mixing: rms(total) = 0.40795E-02 rms(broyden)= 0.40783E-02 rms(prec ) = 0.59950E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8001 5.7093 2.8207 2.2674 1.5187 1.2632 1.2632 1.0070 1.0070 1.1106 0.9168 0.9168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1886.00131947 -Hartree energ DENC = -3625.45394423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.32811402 PAW double counting = 6604.73398315 -6506.79935906 entropy T*S EENTRO = 0.01903188 eigenvalues EBANDS = -669.05253534 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57739868 eV energy without entropy = -134.59643056 energy(sigma->0) = -134.58374264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2596608E-02 (-0.1419544E-04) number of electron 63.9999914 magnetization augmentation part 0.4953784 magnetization Broyden mixing: rms(total) = 0.30493E-02 rms(broyden)= 0.30491E-02 rms(prec ) = 0.44276E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9108 6.8345 3.0409 2.1981 2.1981 1.0360 1.0360 1.2269 1.2269 0.9783 0.9783 1.0877 1.0877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1886.00131947 -Hartree energ DENC = -3625.65188210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.32197576 PAW double counting = 6605.98459228 -6508.05017978 entropy T*S EENTRO = 0.01905421 eigenvalues EBANDS = -668.85086655 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57999528 eV energy without entropy = -134.59904949 energy(sigma->0) = -134.58634669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.2502013E-02 (-0.4828156E-04) number of electron 63.9999914 magnetization augmentation part 0.4951232 magnetization Broyden mixing: rms(total) = 0.18227E-02 rms(broyden)= 0.18204E-02 rms(prec ) = 0.25620E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8972 7.0826 3.4189 2.3258 2.3258 1.1577 1.1577 1.1769 1.1769 1.0065 1.0065 1.0251 0.9306 0.8725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1886.00131947 -Hartree energ DENC = -3625.80079485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.31939593 PAW double counting = 6607.09030368 -6509.15586301 entropy T*S EENTRO = 0.01902618 eigenvalues EBANDS = -668.70187613 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58249730 eV energy without entropy = -134.60152348 energy(sigma->0) = -134.58883936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.8186506E-03 (-0.1130093E-04) number of electron 63.9999914 magnetization augmentation part 0.4949985 magnetization Broyden mixing: rms(total) = 0.15477E-02 rms(broyden)= 0.15469E-02 rms(prec ) = 0.19580E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8557 7.3263 3.4452 2.3018 2.2375 1.1533 1.1533 1.2020 1.2020 1.2989 0.9430 0.9430 1.0404 0.9182 0.8143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1886.00131947 -Hartree energ DENC = -3625.81341994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.31712502 PAW double counting = 6607.19689670 -6509.26342045 entropy T*S EENTRO = 0.01901982 eigenvalues EBANDS = -668.68682800 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58331595 eV energy without entropy = -134.60233577 energy(sigma->0) = -134.58965589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.4135345E-03 (-0.3177353E-05) number of electron 63.9999914 magnetization augmentation part 0.4948734 magnetization Broyden mixing: rms(total) = 0.11346E-02 rms(broyden)= 0.11343E-02 rms(prec ) = 0.14778E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9949 8.0561 4.4735 2.7154 2.3410 2.0570 1.0739 1.0739 1.1867 1.1867 1.1839 0.9391 0.9391 0.9113 0.8930 0.8930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1886.00131947 -Hartree energ DENC = -3625.86608534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.31941873 PAW double counting = 6606.95656580 -6509.02333604 entropy T*S EENTRO = 0.01902649 eigenvalues EBANDS = -668.63663002 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58372948 eV energy without entropy = -134.60275597 energy(sigma->0) = -134.59007165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.4963526E-03 (-0.4551147E-05) number of electron 63.9999914 magnetization augmentation part 0.4950148 magnetization Broyden mixing: rms(total) = 0.43963E-03 rms(broyden)= 0.43925E-03 rms(prec ) = 0.59284E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9612 8.2741 4.6757 2.7319 2.2931 1.6764 1.5131 1.0757 1.0757 0.9584 0.9584 1.1471 1.1471 1.0476 1.0476 0.9503 0.8077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1886.00131947 -Hartree energ DENC = -3625.84568587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.31762212 PAW double counting = 6605.23242961 -6507.29860354 entropy T*S EENTRO = 0.01903371 eigenvalues EBANDS = -668.65633277 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58422584 eV energy without entropy = -134.60325954 energy(sigma->0) = -134.59057040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.7594447E-04 (-0.6255017E-06) number of electron 63.9999914 magnetization augmentation part 0.4950988 magnetization Broyden mixing: rms(total) = 0.32169E-03 rms(broyden)= 0.32146E-03 rms(prec ) = 0.43324E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0127 8.4378 5.2426 2.8184 2.4211 2.0254 2.0254 1.0654 1.0654 1.1810 1.1810 0.9594 0.9594 1.1326 0.9133 0.9133 0.9375 0.9375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1886.00131947 -Hartree energ DENC = -3625.83905915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.31730726 PAW double counting = 6605.63736642 -6507.70334394 entropy T*S EENTRO = 0.01902699 eigenvalues EBANDS = -668.66291026 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58430178 eV energy without entropy = -134.60332877 energy(sigma->0) = -134.59064411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 321 total energy-change (2. order) :-0.9508578E-04 (-0.5479279E-06) number of electron 63.9999914 magnetization augmentation part 0.4951086 magnetization Broyden mixing: rms(total) = 0.21046E-03 rms(broyden)= 0.21038E-03 rms(prec ) = 0.26605E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0620 8.8012 5.9097 3.2375 2.4314 1.9127 1.9127 1.7315 1.0618 1.0618 1.1688 1.1688 0.9643 0.9643 1.0512 1.0512 0.9046 0.8908 0.8908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1886.00131947 -Hartree energ DENC = -3625.83623373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.31718316 PAW double counting = 6606.03670692 -6508.10257764 entropy T*S EENTRO = 0.01902219 eigenvalues EBANDS = -668.66580868 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58439687 eV energy without entropy = -134.60341906 energy(sigma->0) = -134.59073760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2919470E-04 (-0.2304962E-06) number of electron 63.9999914 magnetization augmentation part 0.4950883 magnetization Broyden mixing: rms(total) = 0.98766E-04 rms(broyden)= 0.98710E-04 rms(prec ) = 0.12732E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0857 8.9681 6.0630 3.6000 2.6351 1.9122 1.9122 1.9523 1.5747 1.0671 1.0671 1.1792 1.1792 0.9636 0.9636 0.9340 0.9340 0.9684 0.8774 0.8774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1886.00131947 -Hartree energ DENC = -3625.85064518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.31782700 PAW double counting = 6606.18338325 -6508.24934270 entropy T*S EENTRO = 0.01902533 eigenvalues EBANDS = -668.65198467 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58442606 eV energy without entropy = -134.60345139 energy(sigma->0) = -134.59076784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 328 total energy-change (2. order) :-0.1242497E-04 (-0.1274277E-06) number of electron 63.9999914 magnetization augmentation part 0.4950714 magnetization Broyden mixing: rms(total) = 0.78956E-04 rms(broyden)= 0.78886E-04 rms(prec ) = 0.93719E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1088 9.0916 6.3541 3.9022 2.7333 2.2588 2.2588 1.6499 1.6499 1.0656 1.0656 1.2128 1.2128 0.9648 0.9648 1.0333 1.0333 0.9862 0.9399 0.8993 0.8993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1886.00131947 -Hartree energ DENC = -3625.85372678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.31777020 PAW double counting = 6606.14659263 -6508.21263044 entropy T*S EENTRO = 0.01902804 eigenvalues EBANDS = -668.64878304 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58443848 eV energy without entropy = -134.60346652 energy(sigma->0) = -134.59078116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 328 total energy-change (2. order) :-0.3911697E-05 (-0.4405833E-07) number of electron 63.9999914 magnetization augmentation part 0.4950714 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1886.00131947 -Hartree energ DENC = -3625.85153719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.31763645 PAW double counting = 6606.23135456 -6508.29737225 entropy T*S EENTRO = 0.01902637 eigenvalues EBANDS = -668.65086123 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58444240 eV energy without entropy = -134.60346877 energy(sigma->0) = -134.59078452 -------------------------------------------------------------------------------------------------------- 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 -72.4805 2 -71.8195 3 -71.8969 4 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104.39263 1.53367 0.61050 0.42718 augment -20.31749 -20.02531 -20.93692 0.02981 0.21131 -0.27262 Kinetic 774.15117 790.69745 791.48134 -6.21468 -1.37042 -5.16872 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.4563486 -3.1176919 -3.1232601 -0.2302566 0.0647982 -0.1237183 in kB -1.8219936 -2.3125441 -2.3166743 -0.1707926 0.0480640 -0.0917679 external PRESSURE = -2.1504040 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 ----------------------------------------------------------------------------------------------- 0.680E+02 0.264E+02 -.191E+02 -.681E+02 -.252E+02 0.194E+02 0.366E-01 -.111E+01 -.212E+00 -.145E-03 0.225E-04 -.116E-04 -.642E+02 -.108E+02 -.293E+02 0.633E+02 0.113E+02 0.281E+02 0.896E+00 -.494E+00 0.131E+01 0.128E-03 0.505E-04 0.266E-04 0.749E+01 0.496E+02 0.710E+02 -.203E+01 -.488E+02 -.642E+02 -.553E+01 -.748E+00 -.679E+01 -.210E-04 -.844E-04 -.151E-03 0.392E+02 -.945E+02 -.104E+03 -.400E+02 0.957E+02 0.107E+03 0.733E+00 -.120E+01 -.245E+01 0.488E-04 0.240E-03 -.783E-04 0.128E+03 -.275E+01 0.194E+02 -.130E+03 0.315E+01 -.198E+02 0.244E+01 -.380E+00 0.416E+00 -.297E-03 0.379E-04 -.307E-04 -.533E+01 0.142E+03 -.144E+02 0.587E+01 -.144E+03 0.146E+02 -.531E+00 0.212E+01 -.230E+00 0.426E-05 -.270E-03 0.222E-04 -.813E+02 0.120E+01 0.121E+03 0.807E+02 -.171E+01 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----------------------------------------------------------------------------------- 4.38192 5.48669 6.23878 0.030282 0.062746 0.008683 11.13515 5.93907 6.60833 0.019917 -0.004727 0.036081 8.86795 5.41589 5.01224 -0.068613 -0.010326 -0.009953 5.40182 6.87085 6.49103 -0.026142 0.005901 0.045754 2.65615 5.61722 5.94744 -0.031327 0.014400 0.010556 5.06032 3.86686 6.29734 0.006771 -0.018987 0.025530 10.55008 5.72487 4.97243 0.004918 -0.047437 -0.019716 12.68108 6.67421 6.93534 -0.010893 0.000686 -0.003730 10.16682 5.33209 7.93314 0.019642 -0.004591 -0.019080 6.48279 7.13406 5.24953 0.059775 0.026013 -0.028119 4.53056 8.06688 6.64583 -0.059085 0.001677 0.053023 6.30369 6.63905 7.65231 -0.035040 0.009916 -0.037029 2.29411 7.06459 5.91351 0.006012 -0.012308 -0.007166 1.88917 4.93038 7.02811 -0.015465 0.001914 0.001797 2.29270 4.98443 4.64456 -0.006025 -0.008856 -0.019045 5.99131 3.61912 5.15528 -0.003420 -0.000851 -0.006563 3.92090 2.90680 6.20363 -0.004004 -0.010636 0.004171 5.80468 3.65453 7.57353 0.001284 0.001223 -0.012346 6.15239 7.37023 4.36887 -0.071324 0.029571 -0.010507 10.91579 6.96235 4.21791 0.016621 0.012284 -0.014427 11.16845 4.53285 4.31592 0.042726 0.000912 -0.004804 13.35112 6.94688 5.62690 0.005828 0.007089 -0.008261 13.55641 5.76768 7.73810 0.014307 -0.009869 0.007410 12.54920 7.96243 7.68298 -0.000179 0.008788 0.007159 8.91746 6.11703 8.15543 -0.013134 0.010226 -0.002293 11.01322 5.46204 9.16188 0.007978 0.002255 0.005863 9.80161 3.89492 7.75677 0.000745 -0.009770 -0.001398 8.48451 4.55989 4.62246 0.050178 -0.001962 0.004010 8.14515 6.13174 5.12746 0.057672 -0.055282 -0.005602 ----------------------------------------------------------------------------------- total drift: 0.027249 0.007259 0.013307 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5844423966 eV energy without entropy= -134.6034687655 energy(sigma->0) = -134.59078452 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.195 0.006 3.170 2 0.969 2.199 0.006 3.174 3 0.958 2.251 0.013 3.222 4 0.681 0.970 0.261 1.913 5 0.693 0.989 0.167 1.848 6 0.693 0.992 0.164 1.849 7 0.679 0.985 0.242 1.906 8 0.690 0.993 0.170 1.853 9 0.690 0.987 0.169 1.846 10 1.244 2.950 0.010 4.204 11 0.152 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.150 0.001 0.000 0.151 14 0.150 0.001 0.000 0.151 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 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 0.150 0.001 0.000 0.151 25 0.151 0.001 0.000 0.151 26 0.150 0.001 0.000 0.151 27 0.150 0.001 0.000 0.151 28 0.161 0.004 0.000 0.165 29 0.155 0.004 0.000 0.160 -------------------------------------------------- tot 11.15 15.54 1.21 27.89 total amount of memory used by VASP MPI-rank0 411359. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3192. 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): 150.014 User time (sec): 148.342 System time (sec): 1.672 Elapsed time (sec): 150.337 Maximum memory used (kb): 1187516. Average memory used (kb): N/A Minor page faults: 163237 Major page faults: 0 Voluntary context switches: 4785