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 21:43:42 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 0.304 0.449 0.518- 4 1.72 5 1.76 6 1.76 2 0.731 0.503 0.552- 8 1.74 9 1.74 7 1.76 3 0.582 0.458 0.419- 28 1.01 29 1.05 7 1.67 4 0.372 0.563 0.541- 11 1.48 12 1.48 10 1.66 1 1.72 5 0.189 0.459 0.495- 13 1.49 14 1.49 15 1.49 1 1.76 6 0.349 0.313 0.524- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.692 0.485 0.415- 21 1.49 20 1.50 3 1.67 2 1.76 8 0.834 0.564 0.579- 22 1.50 23 1.50 24 1.50 2 1.74 9 0.667 0.453 0.662- 27 1.49 25 1.50 26 1.50 2 1.74 10 0.442 0.588 0.437- 19 0.96 4 1.66 11 0.315 0.663 0.552- 4 1.48 12 0.432 0.544 0.636- 4 1.48 13 0.165 0.580 0.492- 5 1.49 14 0.138 0.402 0.585- 5 1.49 15 0.165 0.407 0.386- 5 1.49 16 0.411 0.293 0.429- 6 1.49 17 0.273 0.233 0.516- 6 1.49 18 0.399 0.296 0.630- 6 1.49 19 0.422 0.605 0.362- 10 0.96 20 0.716 0.589 0.352- 7 1.50 21 0.733 0.386 0.361- 7 1.49 22 0.879 0.587 0.470- 8 1.50 23 0.893 0.489 0.646- 8 1.50 24 0.825 0.672 0.641- 8 1.50 25 0.583 0.518 0.681- 9 1.50 26 0.723 0.464 0.765- 9 1.50 27 0.642 0.333 0.647- 9 1.49 28 0.554 0.389 0.386- 3 1.01 29 0.533 0.519 0.428- 3 1.05 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) 0.304471360 0.448741250 0.518491580 0.731138750 0.503317730 0.552023600 0.582203190 0.458132020 0.418558520 0.371619620 0.563236360 0.540929980 0.188956450 0.459209080 0.494545540 0.349415570 0.313176900 0.523837080 0.691694390 0.484923120 0.415228650 0.834044910 0.564347160 0.578880060 0.666736880 0.452681530 0.661862200 0.441593110 0.587546500 0.436584980 0.314533550 0.663112770 0.552173690 0.432204230 0.544424350 0.636439270 0.164937400 0.579684380 0.491881500 0.138038780 0.401895830 0.584698960 0.164836150 0.406505600 0.385891380 0.411471810 0.292849790 0.428613740 0.273342180 0.233376990 0.515735810 0.398910780 0.295697220 0.630020610 0.422499320 0.605214560 0.362487760 0.716434000 0.588715450 0.352416790 0.733073670 0.386216540 0.360851230 0.878912430 0.587135230 0.469911730 0.892631190 0.488902210 0.645965100 0.825429170 0.671890260 0.641218670 0.583276390 0.518126520 0.680700290 0.723075660 0.463500640 0.764601520 0.642190040 0.332833170 0.647356150 0.554251800 0.388579220 0.386237090 0.532511190 0.518995980 0.428277070 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) 0.30447136 0.44874125 0.51849158 0.73113875 0.50331773 0.55202360 0.58220319 0.45813202 0.41855852 0.37161962 0.56323636 0.54092998 0.18895645 0.45920908 0.49454554 0.34941557 0.31317690 0.52383708 0.69169439 0.48492312 0.41522865 0.83404491 0.56434716 0.57888006 0.66673688 0.45268153 0.66186220 0.44159311 0.58754650 0.43658498 0.31453355 0.66311277 0.55217369 0.43220423 0.54442435 0.63643927 0.16493740 0.57968438 0.49188150 0.13803878 0.40189583 0.58469896 0.16483615 0.40650560 0.38589138 0.41147181 0.29284979 0.42861374 0.27334218 0.23337699 0.51573581 0.39891078 0.29569722 0.63002061 0.42249932 0.60521456 0.36248776 0.71643400 0.58871545 0.35241679 0.73307367 0.38621654 0.36085123 0.87891243 0.58713523 0.46991173 0.89263119 0.48890221 0.64596510 0.82542917 0.67189026 0.64121867 0.58327639 0.51812652 0.68070029 0.72307566 0.46350064 0.76460152 0.64219004 0.33283317 0.64735615 0.55425180 0.38857922 0.38623709 0.53251119 0.51899598 0.42827707 position of ions in cartesian coordinates (Angst): 4.56707040 5.38489500 6.22189896 10.96708125 6.03981276 6.62428320 8.73304785 5.49758424 5.02270224 5.57429430 6.75883632 6.49115976 2.83434675 5.51050896 5.93454648 5.24123355 3.75812280 6.28604496 10.37541585 5.81907744 4.98274380 12.51067365 6.77216592 6.94656072 10.00105320 5.43217836 7.94234640 6.62389665 7.05055800 5.23901976 4.71800325 7.95735324 6.62608428 6.48306345 6.53309220 7.63727124 2.47406100 6.95621256 5.90257800 2.07058170 4.82274996 7.01638752 2.47254225 4.87806720 4.63069656 6.17207715 3.51419748 5.14336488 4.10013270 2.80052388 6.18882972 5.98366170 3.54836664 7.56024732 6.33748980 7.26257472 4.34985312 10.74651000 7.06458540 4.22900148 10.99610505 4.63459848 4.33021476 13.18368645 7.04562276 5.63894076 13.38946785 5.86682652 7.75158120 12.38143755 8.06268312 7.69462404 8.74914585 6.21751824 8.16840348 10.84613490 5.56200768 9.17521824 9.63285060 3.99399804 7.76827380 8.31377700 4.66295064 4.63484508 7.98766785 6.22795176 5.13932484 -------------------------------------------------------------------------------------------------------- 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 411356. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3189. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2430 Maximum index for augmentation-charges 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) : 0.4098609E+03 (-0.1591105E+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 = 2007.25140388 -Hartree energ DENC = -3516.22809043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.11075715 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.03159782 eigenvalues EBANDS = -341.90692685 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 409.86092748 eV energy without entropy = 409.89252530 energy(sigma->0) = 409.87146008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4206439E+03 (-0.4012562E+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 = 2007.25140388 -Hartree energ DENC = -3516.22809043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.11075715 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01197936 eigenvalues EBANDS = -762.59438260 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -10.78295109 eV energy without entropy = -10.79493045 energy(sigma->0) = -10.78694421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.1303160E+03 (-0.1297072E+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 = 2007.25140388 -Hartree energ DENC = -3516.22809043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.11075715 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00912279 eigenvalues EBANDS = -892.90757125 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.09899631 eV energy without entropy = -141.10811910 energy(sigma->0) = -141.10203724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.7815861E+01 (-0.7802688E+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 = 2007.25140388 -Hartree energ DENC = -3516.22809043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.11075715 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01589353 eigenvalues EBANDS = -900.73020316 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.91485748 eV energy without entropy = -148.93075101 energy(sigma->0) = -148.92015533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1908716E+00 (-0.1907626E+00) number of electron 63.9999915 magnetization augmentation part 1.0356399 magnetization Broyden mixing: rms(total) = 0.24936E+01 rms(broyden)= 0.24925E+01 rms(prec ) = 0.28067E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2007.25140388 -Hartree energ DENC = -3516.22809043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.11075715 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01602343 eigenvalues EBANDS = -900.92120470 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.10572912 eV energy without entropy = -149.12175255 energy(sigma->0) = -149.11107026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.1245060E+02 (-0.3648096E+01) number of electron 63.9999921 magnetization augmentation part 0.6028968 magnetization Broyden mixing: rms(total) = 0.13199E+01 rms(broyden)= 0.13197E+01 rms(prec ) = 0.14132E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2847 1.2847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2007.25140388 -Hartree energ DENC = -3629.46791950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.87839424 PAW double counting = 3194.75346895 -3096.07538981 entropy T*S EENTRO = 0.02102025 eigenvalues EBANDS = -781.66209805 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.65512860 eV energy without entropy = -136.67614884 energy(sigma->0) = -136.66213535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1519555E+01 (-0.4813356E+00) number of electron 63.9999922 magnetization augmentation part 0.4735073 magnetization Broyden mixing: rms(total) = 0.59687E+00 rms(broyden)= 0.59665E+00 rms(prec ) = 0.65966E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3283 1.3198 1.3367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2007.25140388 -Hartree energ DENC = -3675.76643497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.73901919 PAW double counting = 5424.08185259 -5325.93083858 entropy T*S EENTRO = 0.01784642 eigenvalues EBANDS = -737.17441365 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.13557367 eV energy without entropy = -135.15342009 energy(sigma->0) = -135.14152248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6290890E+00 (-0.8913358E-01) number of electron 63.9999922 magnetization augmentation part 0.5012118 magnetization Broyden mixing: rms(total) = 0.20892E+00 rms(broyden)= 0.20890E+00 rms(prec ) = 0.25131E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4927 2.2172 1.1304 1.1304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2007.25140388 -Hartree energ DENC = -3696.17647301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.53554521 PAW double counting = 6312.22192666 -6214.26893944 entropy T*S EENTRO = 0.01798222 eigenvalues EBANDS = -717.73392160 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50648464 eV energy without entropy = -134.52446686 energy(sigma->0) = -134.51247871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1672747E+00 (-0.2794826E-01) number of electron 63.9999923 magnetization augmentation part 0.5097892 magnetization Broyden mixing: rms(total) = 0.56936E-01 rms(broyden)= 0.56884E-01 rms(prec ) = 0.95306E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4317 2.2263 1.0615 1.2196 1.2196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2007.25140388 -Hartree energ DENC = -3718.17645200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.03165147 PAW double counting = 6764.20360645 -6666.38385994 entropy T*S EENTRO = 0.01757123 eigenvalues EBANDS = -696.92912245 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.33920993 eV energy without entropy = -134.35678116 energy(sigma->0) = -134.34506701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.2463605E-01 (-0.6364166E-02) number of electron 63.9999923 magnetization augmentation part 0.5022115 magnetization Broyden mixing: rms(total) = 0.40090E-01 rms(broyden)= 0.40071E-01 rms(prec ) = 0.67409E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5850 2.3081 2.3081 0.9451 1.1820 1.1820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2007.25140388 -Hartree energ DENC = -3727.33630664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.38565715 PAW double counting = 6775.05034766 -6677.22712739 entropy T*S EENTRO = 0.01776891 eigenvalues EBANDS = -688.10230889 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.31457388 eV energy without entropy = -134.33234280 energy(sigma->0) = -134.32049685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1067141E-01 (-0.1271681E-02) number of electron 63.9999923 magnetization augmentation part 0.5026782 magnetization Broyden mixing: rms(total) = 0.16812E-01 rms(broyden)= 0.16808E-01 rms(prec ) = 0.38808E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5340 2.4837 2.4837 1.1662 1.1662 0.9520 0.9520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2007.25140388 -Hartree energ DENC = -3733.44272900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.51473056 PAW double counting = 6723.66767332 -6625.80267919 entropy T*S EENTRO = 0.01780231 eigenvalues EBANDS = -682.15609580 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.30390247 eV energy without entropy = -134.32170479 energy(sigma->0) = -134.30983658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.2696142E-02 (-0.5202365E-03) number of electron 63.9999923 magnetization augmentation part 0.5032151 magnetization Broyden mixing: rms(total) = 0.14412E-01 rms(broyden)= 0.14411E-01 rms(prec ) = 0.29332E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5956 2.8884 2.6124 0.9331 1.1790 1.1790 1.1886 1.1886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2007.25140388 -Hartree energ DENC = -3737.60537014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.64518475 PAW double counting = 6727.00682500 -6629.13396613 entropy T*S EENTRO = 0.01783923 eigenvalues EBANDS = -678.12911436 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.30120633 eV energy without entropy = -134.31904556 energy(sigma->0) = -134.30715274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 521 total energy-change (2. order) :-0.4110643E-02 (-0.6905022E-03) number of electron 63.9999923 magnetization augmentation part 0.5024050 magnetization Broyden mixing: rms(total) = 0.10978E-01 rms(broyden)= 0.10974E-01 rms(prec ) = 0.18290E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6420 3.5510 2.4689 2.0237 1.1743 1.1743 0.9434 0.9003 0.9003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2007.25140388 -Hartree energ DENC = -3742.01265288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.71621075 PAW double counting = 6703.30377617 -6605.41577335 entropy T*S EENTRO = 0.01775625 eigenvalues EBANDS = -673.81202923 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.30531697 eV energy without entropy = -134.32307322 energy(sigma->0) = -134.31123572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.4965220E-02 (-0.2861018E-03) number of electron 63.9999923 magnetization augmentation part 0.5030190 magnetization Broyden mixing: rms(total) = 0.10022E-01 rms(broyden)= 0.10017E-01 rms(prec ) = 0.14129E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6021 3.8402 2.3190 2.3190 1.1966 1.1966 0.9423 0.8590 0.8729 0.8729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2007.25140388 -Hartree energ DENC = -3743.97634793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.74932891 PAW double counting = 6703.36074101 -6605.47166327 entropy T*S EENTRO = 0.01769080 eigenvalues EBANDS = -671.88742703 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.31028219 eV energy without entropy = -134.32797299 energy(sigma->0) = -134.31617913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.4268647E-02 (-0.1683856E-03) number of electron 63.9999923 magnetization augmentation part 0.5035031 magnetization Broyden mixing: rms(total) = 0.45150E-02 rms(broyden)= 0.45106E-02 rms(prec ) = 0.80300E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7328 4.9505 2.3374 2.3374 1.3421 1.2126 1.2126 0.9439 0.9439 1.0236 1.0236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2007.25140388 -Hartree energ DENC = -3744.69988371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.75200340 PAW double counting = 6705.45826980 -6607.57279737 entropy T*S EENTRO = 0.01773470 eigenvalues EBANDS = -671.16727298 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.31455084 eV energy without entropy = -134.33228554 energy(sigma->0) = -134.32046241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.4702244E-02 (-0.6586195E-04) number of electron 63.9999923 magnetization augmentation part 0.5032768 magnetization Broyden mixing: rms(total) = 0.43761E-02 rms(broyden)= 0.43740E-02 rms(prec ) = 0.63569E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7345 5.4485 2.6039 2.3974 0.9702 0.9702 1.2029 1.2029 1.2360 1.2360 0.9683 0.8435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2007.25140388 -Hartree energ DENC = -3745.21697493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.74239147 PAW double counting = 6708.87605814 -6610.99127802 entropy T*S EENTRO = 0.01766907 eigenvalues EBANDS = -670.64451414 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.31925309 eV energy without entropy = -134.33692216 energy(sigma->0) = -134.32514278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2116883E-02 (-0.1002870E-04) number of electron 63.9999923 magnetization augmentation part 0.5033380 magnetization Broyden mixing: rms(total) = 0.34215E-02 rms(broyden)= 0.34214E-02 rms(prec ) = 0.49678E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8523 6.5154 2.9875 2.2272 1.7641 1.0631 1.0631 1.2457 1.2457 1.1557 1.0565 0.9519 0.9519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2007.25140388 -Hartree energ DENC = -3745.39455870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.73757116 PAW double counting = 6708.82477740 -6610.94002204 entropy T*S EENTRO = 0.01769948 eigenvalues EBANDS = -670.46423259 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.32136997 eV energy without entropy = -134.33906945 energy(sigma->0) = -134.32726980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3197595E-02 (-0.5034064E-04) number of electron 63.9999923 magnetization augmentation part 0.5034907 magnetization Broyden mixing: rms(total) = 0.19750E-02 rms(broyden)= 0.19732E-02 rms(prec ) = 0.28204E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8787 6.9201 3.4319 2.3140 2.3140 1.1322 1.1322 1.2019 1.2019 0.9833 0.9833 1.0274 0.9281 0.8528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2007.25140388 -Hartree energ DENC = -3745.48993050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.72780412 PAW double counting = 6708.81842655 -6610.93288059 entropy T*S EENTRO = 0.01771895 eigenvalues EBANDS = -670.36310142 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.32456756 eV energy without entropy = -134.34228651 energy(sigma->0) = -134.33047388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.9954845E-03 (-0.1116197E-04) number of electron 63.9999923 magnetization augmentation part 0.5033255 magnetization Broyden mixing: rms(total) = 0.11667E-02 rms(broyden)= 0.11654E-02 rms(prec ) = 0.17197E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8814 7.4676 3.5643 2.3424 2.3424 1.1328 1.1328 1.3223 1.1296 1.1296 1.0045 1.0045 0.9577 0.9577 0.8514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2007.25140388 -Hartree energ DENC = -3745.52617619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.72696864 PAW double counting = 6711.16193328 -6613.27743931 entropy T*S EENTRO = 0.01768056 eigenvalues EBANDS = -670.32592536 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.32556305 eV energy without entropy = -134.34324361 energy(sigma->0) = -134.33145657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.5376802E-03 (-0.4708399E-05) number of electron 63.9999923 magnetization augmentation part 0.5030589 magnetization Broyden mixing: rms(total) = 0.12955E-02 rms(broyden)= 0.12951E-02 rms(prec ) = 0.16526E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9488 7.7574 4.3004 2.4790 2.4790 1.7164 1.1058 1.1058 1.1912 1.1912 1.2539 0.9145 0.9471 0.9471 0.9214 0.9214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2007.25140388 -Hartree energ DENC = -3745.55661983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.72754148 PAW double counting = 6711.19696718 -6613.31245605 entropy T*S EENTRO = 0.01768241 eigenvalues EBANDS = -670.29661124 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.32610073 eV energy without entropy = -134.34378314 energy(sigma->0) = -134.33199486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 393 total energy-change (2. order) :-0.5157996E-03 (-0.3558534E-05) number of electron 63.9999923 magnetization augmentation part 0.5030767 magnetization Broyden mixing: rms(total) = 0.66189E-03 rms(broyden)= 0.66176E-03 rms(prec ) = 0.84705E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0105 8.2852 4.9508 2.7739 2.4261 2.0229 1.5659 1.1148 1.1148 1.1580 1.1580 0.9739 0.9739 0.9494 0.9494 0.9241 0.8272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2007.25140388 -Hartree energ DENC = -3745.55660780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.72719884 PAW double counting = 6710.11510509 -6612.23043774 entropy T*S EENTRO = 0.01769317 eigenvalues EBANDS = -670.29696341 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.32661653 eV energy without entropy = -134.34430970 energy(sigma->0) = -134.33251425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 400 total energy-change (2. order) :-0.1253328E-03 (-0.2177629E-05) number of electron 63.9999923 magnetization augmentation part 0.5032474 magnetization Broyden mixing: rms(total) = 0.50643E-03 rms(broyden)= 0.50601E-03 rms(prec ) = 0.60959E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9524 8.3407 5.0456 2.8802 2.4034 1.8624 1.5201 1.1082 1.1082 1.1634 1.1634 0.9218 0.9235 0.9235 0.9767 0.9767 0.9361 0.9361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2007.25140388 -Hartree energ DENC = -3745.54861460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.72658806 PAW double counting = 6709.21959600 -6611.33470145 entropy T*S EENTRO = 0.01769526 eigenvalues EBANDS = -670.30470046 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.32674186 eV energy without entropy = -134.34443712 energy(sigma->0) = -134.33264028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 337 total energy-change (2. order) :-0.3665838E-04 (-0.2901476E-06) number of electron 63.9999923 magnetization augmentation part 0.5032334 magnetization Broyden mixing: rms(total) = 0.28360E-03 rms(broyden)= 0.28352E-03 rms(prec ) = 0.35503E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0225 8.5368 5.5187 3.0789 2.5132 2.0109 1.7391 1.7391 1.1149 1.1149 0.9849 0.9849 1.1533 1.1533 1.1190 0.9479 0.9479 0.8733 0.8733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2007.25140388 -Hartree energ DENC = -3745.55808516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.72706800 PAW double counting = 6709.45601942 -6611.57114293 entropy T*S EENTRO = 0.01769011 eigenvalues EBANDS = -670.29572327 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.32677852 eV energy without entropy = -134.34446863 energy(sigma->0) = -134.33267522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 320 total energy-change (2. order) :-0.5719155E-04 (-0.5584611E-06) number of electron 63.9999923 magnetization augmentation part 0.5031846 magnetization Broyden mixing: rms(total) = 0.19843E-03 rms(broyden)= 0.19831E-03 rms(prec ) = 0.23748E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0422 8.7942 6.0017 3.3098 2.4960 2.3865 1.6102 1.6102 1.1181 1.1181 1.3175 0.9930 0.9930 1.1398 1.1398 1.0566 1.0566 0.9044 0.9044 0.8517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2007.25140388 -Hartree energ DENC = -3745.56621819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.72726820 PAW double counting = 6709.58548362 -6611.70051757 entropy T*S EENTRO = 0.01768519 eigenvalues EBANDS = -670.28793227 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.32683571 eV energy without entropy = -134.34452090 energy(sigma->0) = -134.33273077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1234195E-04 (-0.1325193E-06) number of electron 63.9999923 magnetization augmentation part 0.5032033 magnetization Broyden mixing: rms(total) = 0.13240E-03 rms(broyden)= 0.13235E-03 rms(prec ) = 0.15672E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0585 8.8718 6.3076 3.5910 2.6249 2.4471 1.6587 1.6587 1.7613 1.1137 1.1137 0.9850 0.9850 1.1543 1.1543 1.2175 0.9512 0.9512 0.8659 0.8789 0.8789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2007.25140388 -Hartree energ DENC = -3745.56303433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.72703364 PAW double counting = 6709.55305889 -6611.66807910 entropy T*S EENTRO = 0.01768827 eigenvalues EBANDS = -670.29091074 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.32684805 eV energy without entropy = -134.34453632 energy(sigma->0) = -134.33274414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 313 total energy-change (2. order) :-0.7967828E-05 (-0.1166313E-06) number of electron 63.9999923 magnetization augmentation part 0.5032033 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2007.25140388 -Hartree energ DENC = -3745.56302344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.72692759 PAW double counting = 6709.63578757 -6611.75086256 entropy T*S EENTRO = 0.01769082 eigenvalues EBANDS = -670.29077132 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.32685602 eV energy without entropy = -134.34454684 energy(sigma->0) = -134.33275296 -------------------------------------------------------------------------------------------------------- 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 -72.5567 2 -71.7265 3 -71.6438 4 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104.24686 2.21850 0.54362 0.59298 augment -20.29567 -19.95512 -20.98186 -0.05196 0.21462 -0.26300 Kinetic 777.08072 793.61478 791.57225 -8.50849 -1.03942 -5.16008 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 1.0855927 -2.1369611 -2.3281491 -0.6510642 0.1846126 -0.4735711 in kB 0.8052370 -1.5850882 -1.7269017 -0.4829261 0.1369362 -0.3512708 external PRESSURE = -0.8355843 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 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----------------------------------------------------------------------------------- 4.56707 5.38489 6.22190 -0.183543 -0.241993 0.015453 10.96708 6.03981 6.62428 -0.000888 -0.004268 -0.125625 8.73305 5.49758 5.02270 -1.166531 0.308700 0.123302 5.57429 6.75884 6.49116 -0.267892 0.186054 0.057586 2.83435 5.51051 5.93455 0.047810 -0.004969 -0.005236 5.24123 3.75812 6.28604 -0.032996 0.054535 -0.013305 10.37542 5.81908 4.98274 0.879926 0.104611 -0.020803 12.51067 6.77217 6.94656 0.076893 0.038667 0.026090 10.00105 5.43218 7.94235 -0.009574 -0.021215 0.074419 6.62390 7.05056 5.23902 -0.045965 0.362475 0.327294 4.71800 7.95735 6.62608 -0.179330 0.097616 0.152040 6.48306 6.53309 7.63727 0.038077 -0.010413 0.033864 2.47406 6.95621 5.90258 -0.000804 0.015052 -0.007478 2.07058 4.82275 7.01639 -0.003636 -0.003700 0.004281 2.47254 4.87807 4.63070 0.004026 -0.008358 -0.006097 6.17208 3.51420 5.14336 -0.009854 -0.013430 -0.008696 4.10013 2.80052 6.18883 -0.003505 -0.002581 0.006858 5.98366 3.54837 7.56025 0.019237 -0.007863 0.025027 6.33749 7.26257 4.34985 -0.363429 0.189918 -0.498388 10.74651 7.06459 4.22900 -0.008600 -0.059899 0.046331 10.99611 4.63460 4.33021 0.208053 -0.073351 -0.061271 13.18369 7.04562 5.63894 -0.003326 0.002866 0.003015 13.38947 5.86683 7.75158 -0.002403 0.011154 -0.009613 12.38144 8.06268 7.69462 0.007716 -0.010604 -0.002861 8.74915 6.21752 8.16840 0.040420 -0.018421 -0.000434 10.84613 5.56201 9.17522 -0.017763 -0.005704 -0.017472 9.63285 3.99400 7.76827 0.000955 0.008579 0.007819 8.31378 4.66295 4.63485 0.168650 -0.277830 -0.089319 7.98767 6.22795 5.13932 0.808277 -0.615628 -0.036781 ----------------------------------------------------------------------------------- total drift: -0.010559 0.007360 0.000098 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.3268560201 eV energy without entropy= -134.3445468387 energy(sigma->0) = -134.33275296 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.197 0.006 3.172 2 0.970 2.199 0.006 3.175 3 0.963 2.261 0.012 3.236 4 0.684 0.983 0.269 1.935 5 0.693 0.987 0.165 1.845 6 0.693 0.991 0.163 1.847 7 0.681 0.999 0.253 1.933 8 0.690 0.993 0.171 1.854 9 0.690 0.987 0.171 1.848 10 1.242 2.977 0.010 4.229 11 0.153 0.001 0.000 0.154 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 0.151 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 18 0.150 0.001 0.000 0.151 19 0.157 0.006 0.000 0.163 20 0.151 0.001 0.000 0.152 21 0.153 0.001 0.000 0.154 22 0.150 0.001 0.000 0.151 23 0.150 0.001 0.000 0.151 24 0.150 0.001 0.000 0.151 25 0.151 0.001 0.000 0.151 26 0.150 0.001 0.000 0.151 27 0.150 0.001 0.000 0.151 28 0.162 0.004 0.000 0.166 29 0.147 0.005 0.000 0.152 -------------------------------------------------- tot 11.15 15.60 1.23 27.98 total amount of memory used by VASP MPI-rank0 411356. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3189. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 148.824 User time (sec): 147.616 System time (sec): 1.208 Elapsed time (sec): 149.012 Maximum memory used (kb): 1206372. Average memory used (kb): N/A Minor page faults: 166766 Major page faults: 0 Voluntary context switches: 2121