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 22:32:18 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 0.254 0.486 0.523- 4 1.74 5 1.75 6 1.76 2 0.778 0.468 0.547- 8 1.74 7 1.75 9 1.75 3 0.626 0.426 0.414- 28 1.01 29 1.02 7 1.72 4 0.322 0.601 0.543- 12 1.49 11 1.49 10 1.67 1 1.74 5 0.138 0.497 0.499- 14 1.49 13 1.49 15 1.50 1 1.75 6 0.298 0.351 0.528- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.739 0.451 0.411- 20 1.49 21 1.50 3 1.72 2 1.75 8 0.881 0.529 0.575- 23 1.49 24 1.50 22 1.50 2 1.74 9 0.714 0.417 0.658- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.395 0.621 0.441- 19 0.97 4 1.67 11 0.264 0.701 0.557- 4 1.49 12 0.381 0.582 0.641- 4 1.49 13 0.114 0.617 0.496- 5 1.49 14 0.088 0.440 0.589- 5 1.49 15 0.114 0.444 0.390- 5 1.50 16 0.361 0.330 0.433- 6 1.49 17 0.223 0.271 0.520- 6 1.49 18 0.348 0.333 0.635- 6 1.49 19 0.372 0.642 0.368- 10 0.97 20 0.764 0.554 0.348- 7 1.49 21 0.780 0.351 0.357- 7 1.50 22 0.926 0.552 0.466- 8 1.50 23 0.939 0.454 0.642- 8 1.49 24 0.873 0.637 0.637- 8 1.50 25 0.631 0.483 0.676- 9 1.49 26 0.771 0.428 0.760- 9 1.50 27 0.690 0.298 0.643- 9 1.49 28 0.601 0.354 0.382- 3 1.01 29 0.579 0.485 0.424- 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) 0.253556330 0.486300250 0.523189350 0.778289130 0.468127870 0.547449110 0.626276110 0.425529060 0.414470260 0.322375690 0.601207950 0.543356200 0.138498220 0.496915240 0.498999590 0.298481850 0.351217320 0.528169600 0.739044380 0.450730270 0.411271270 0.881402950 0.529226550 0.574925190 0.713961250 0.417419200 0.658129660 0.395319500 0.620523350 0.440564960 0.263622900 0.700586350 0.556963640 0.381291070 0.582014130 0.641193190 0.114077590 0.617417140 0.496377660 0.087570460 0.439549050 0.589086880 0.113900970 0.444239630 0.390360300 0.360714440 0.330476840 0.433174790 0.222535360 0.271042580 0.520397160 0.348066350 0.333379070 0.634570880 0.372113390 0.642295630 0.368179900 0.763877080 0.553515260 0.348098680 0.779895300 0.351006700 0.356734700 0.926387640 0.551787890 0.465799620 0.939491220 0.453633900 0.641949490 0.872817880 0.636829170 0.636900220 0.630632160 0.483008060 0.676271720 0.770622550 0.428353150 0.760334290 0.689786930 0.297615800 0.643048010 0.601070060 0.354026740 0.382129670 0.578755200 0.484994210 0.424324600 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) 0.25355633 0.48630025 0.52318935 0.77828913 0.46812787 0.54744911 0.62627611 0.42552906 0.41447026 0.32237569 0.60120795 0.54335620 0.13849822 0.49691524 0.49899959 0.29848185 0.35121732 0.52816960 0.73904438 0.45073027 0.41127127 0.88140295 0.52922655 0.57492519 0.71396125 0.41741920 0.65812966 0.39531950 0.62052335 0.44056496 0.26362290 0.70058635 0.55696364 0.38129107 0.58201413 0.64119319 0.11407759 0.61741714 0.49637766 0.08757046 0.43954905 0.58908688 0.11390097 0.44423963 0.39036030 0.36071444 0.33047684 0.43317479 0.22253536 0.27104258 0.52039716 0.34806635 0.33337907 0.63457088 0.37211339 0.64229563 0.36817990 0.76387708 0.55351526 0.34809868 0.77989530 0.35100670 0.35673470 0.92638764 0.55178789 0.46579962 0.93949122 0.45363390 0.64194949 0.87281788 0.63682917 0.63690022 0.63063216 0.48300806 0.67627172 0.77062255 0.42835315 0.76033429 0.68978693 0.29761580 0.64304801 0.60107006 0.35402674 0.38212967 0.57875520 0.48499421 0.42432460 position of ions in cartesian coordinates (Angst): 3.80334495 5.83560300 6.27827220 11.67433695 5.61753444 6.56938932 9.39414165 5.10634872 4.97364312 4.83563535 7.21449540 6.52027440 2.07747330 5.96298288 5.98799508 4.47722775 4.21460784 6.33803520 11.08566570 5.40876324 4.93525524 13.22104425 6.35071860 6.89910228 10.70941875 5.00903040 7.89755592 5.92979250 7.44628020 5.28677952 3.95434350 8.40703620 6.68356368 5.71936605 6.98416956 7.69431828 1.71116385 7.40900568 5.95653192 1.31355690 5.27458860 7.06904256 1.70851455 5.33087556 4.68432360 5.41071660 3.96572208 5.19809748 3.33803040 3.25251096 6.24476592 5.22099525 4.00054884 7.61485056 5.58170085 7.70754756 4.41815880 11.45815620 6.64218312 4.17718416 11.69842950 4.21208040 4.28081640 13.89581460 6.62145468 5.58959544 14.09236830 5.44360680 7.70339388 13.09226820 7.64195004 7.64280264 9.45948240 5.79609672 8.11526064 11.55933825 5.14023780 9.12401148 10.34680395 3.57138960 7.71657612 9.01605090 4.24832088 4.58555604 8.68132800 5.81993052 5.09189520 -------------------------------------------------------------------------------------------------------- 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 411352. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3185. 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 2426 Maximum index for augmentation-charges 4329 (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) : 0.4130652E+03 (-0.1581876E+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 = 1686.77790896 -Hartree energ DENC = -3200.11749744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.55950570 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00261967 eigenvalues EBANDS = -333.81751762 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 413.06516149 eV energy without entropy = 413.06778115 energy(sigma->0) = 413.06603471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 595 total energy-change (2. order) :-0.4231084E+03 (-0.4057000E+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 = 1686.77790896 -Hartree energ DENC = -3200.11749744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.55950570 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01132294 eigenvalues EBANDS = -756.93986430 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -10.04324260 eV energy without entropy = -10.05456554 energy(sigma->0) = -10.04701691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1300029E+03 (-0.1292892E+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 = 1686.77790896 -Hartree energ DENC = -3200.11749744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.55950570 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01260356 eigenvalues EBANDS = -886.94406969 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.04616736 eV energy without entropy = -140.05877092 energy(sigma->0) = -140.05036855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8900885E+01 (-0.8879655E+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 = 1686.77790896 -Hartree energ DENC = -3200.11749744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.55950570 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01747321 eigenvalues EBANDS = -895.84982405 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.94705207 eV energy without entropy = -148.96452528 energy(sigma->0) = -148.95287647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2431823E+00 (-0.2430602E+00) number of electron 64.0000013 magnetization augmentation part 1.0317855 magnetization Broyden mixing: rms(total) = 0.24803E+01 rms(broyden)= 0.24791E+01 rms(prec ) = 0.27949E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.77790896 -Hartree energ DENC = -3200.11749744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.55950570 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01777547 eigenvalues EBANDS = -896.09330857 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.19023433 eV energy without entropy = -149.20800980 energy(sigma->0) = -149.19615949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) : 0.1246422E+02 (-0.3752631E+01) number of electron 64.0000013 magnetization augmentation part 0.5872133 magnetization Broyden mixing: rms(total) = 0.13120E+01 rms(broyden)= 0.13118E+01 rms(prec ) = 0.14042E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2672 1.2672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.77790896 -Hartree energ DENC = -3314.14454548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.41249424 PAW double counting = 3166.65860263 -3067.96180869 entropy T*S EENTRO = 0.02468289 eigenvalues EBANDS = -776.13933871 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.72601272 eV energy without entropy = -136.75069561 energy(sigma->0) = -136.73424035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1429390E+01 (-0.5000574E+00) number of electron 64.0000013 magnetization augmentation part 0.4601877 magnetization Broyden mixing: rms(total) = 0.60321E+00 rms(broyden)= 0.60300E+00 rms(prec ) = 0.66554E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3230 1.3230 1.3230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.77790896 -Hartree energ DENC = -3358.70060054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.17118378 PAW double counting = 5317.61078750 -5219.39800567 entropy T*S EENTRO = 0.02302515 eigenvalues EBANDS = -733.42691364 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.29662302 eV energy without entropy = -135.31964818 energy(sigma->0) = -135.30429807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.6292600E+00 (-0.9138778E-01) number of electron 64.0000013 magnetization augmentation part 0.4918741 magnetization Broyden mixing: rms(total) = 0.21147E+00 rms(broyden)= 0.21145E+00 rms(prec ) = 0.25197E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4896 2.2324 1.1182 1.1182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.77790896 -Hartree energ DENC = -3378.77154599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.97925829 PAW double counting = 6191.73584296 -6093.71399174 entropy T*S EENTRO = 0.01969392 eigenvalues EBANDS = -714.34052084 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.66736300 eV energy without entropy = -134.68705692 energy(sigma->0) = -134.67392764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.1588578E+00 (-0.3012489E-01) number of electron 64.0000013 magnetization augmentation part 0.4978233 magnetization Broyden mixing: rms(total) = 0.59406E-01 rms(broyden)= 0.59357E-01 rms(prec ) = 0.94325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3811 2.2102 1.1605 1.1605 0.9931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.77790896 -Hartree energ DENC = -3400.70374105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.51076890 PAW double counting = 6660.03895026 -6562.15618253 entropy T*S EENTRO = 0.01730960 eigenvalues EBANDS = -693.63951084 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50850524 eV energy without entropy = -134.52581485 energy(sigma->0) = -134.51427511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 473 total energy-change (2. order) : 0.1940392E-01 (-0.5192881E-02) number of electron 64.0000013 magnetization augmentation part 0.4916390 magnetization Broyden mixing: rms(total) = 0.39455E-01 rms(broyden)= 0.39439E-01 rms(prec ) = 0.66641E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4825 2.0473 2.0473 0.9619 1.1779 1.1779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.77790896 -Hartree energ DENC = -3408.04404297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.79405068 PAW double counting = 6655.74193737 -6557.85087959 entropy T*S EENTRO = 0.01572721 eigenvalues EBANDS = -686.56979442 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48910132 eV energy without entropy = -134.50482854 energy(sigma->0) = -134.49434373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.8097934E-02 (-0.9474257E-03) number of electron 64.0000013 magnetization augmentation part 0.4909811 magnetization Broyden mixing: rms(total) = 0.17840E-01 rms(broyden)= 0.17837E-01 rms(prec ) = 0.41914E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5317 2.4342 2.4342 1.0287 1.0287 1.1321 1.1321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.77790896 -Hartree energ DENC = -3413.45935948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.94056373 PAW double counting = 6617.35880124 -6519.43413121 entropy T*S EENTRO = 0.01620678 eigenvalues EBANDS = -681.32698485 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48100339 eV energy without entropy = -134.49721017 energy(sigma->0) = -134.48640565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.3774916E-02 (-0.7031547E-03) number of electron 64.0000013 magnetization augmentation part 0.4910565 magnetization Broyden mixing: rms(total) = 0.12299E-01 rms(broyden)= 0.12297E-01 rms(prec ) = 0.27540E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5966 3.0019 2.5091 0.9200 1.1786 1.1786 1.1938 1.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.77790896 -Hartree energ DENC = -3419.44432805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.13230892 PAW double counting = 6605.91496968 -6507.97570719 entropy T*S EENTRO = 0.01640739 eigenvalues EBANDS = -675.54477963 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47722847 eV energy without entropy = -134.49363586 energy(sigma->0) = -134.48269760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.3247947E-02 (-0.3077299E-03) number of electron 64.0000013 magnetization augmentation part 0.4911165 magnetization Broyden mixing: rms(total) = 0.86179E-02 rms(broyden)= 0.86165E-02 rms(prec ) = 0.17285E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7954 4.2205 2.3831 2.3831 1.1266 1.1266 0.9563 1.0834 1.0834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.77790896 -Hartree energ DENC = -3423.13760168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18559729 PAW double counting = 6582.48759939 -6484.53503910 entropy T*S EENTRO = 0.01581282 eigenvalues EBANDS = -671.92074554 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48047642 eV energy without entropy = -134.49628924 energy(sigma->0) = -134.48574736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.7600447E-02 (-0.2746398E-03) number of electron 64.0000013 magnetization augmentation part 0.4915534 magnetization Broyden mixing: rms(total) = 0.52323E-02 rms(broyden)= 0.52307E-02 rms(prec ) = 0.85425E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8379 4.8527 2.6734 2.2820 1.1526 1.1526 1.2410 1.2410 0.9730 0.9730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.77790896 -Hartree energ DENC = -3426.37847077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.23094575 PAW double counting = 6584.62789326 -6486.67362879 entropy T*S EENTRO = 0.01552389 eigenvalues EBANDS = -668.73424060 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48807687 eV energy without entropy = -134.50360076 energy(sigma->0) = -134.49325150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.5851573E-02 (-0.9752792E-04) number of electron 64.0000013 magnetization augmentation part 0.4923886 magnetization Broyden mixing: rms(total) = 0.44273E-02 rms(broyden)= 0.44261E-02 rms(prec ) = 0.63147E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8884 5.7137 2.7176 2.2483 1.9401 1.1258 1.1258 1.0667 1.0667 0.8976 0.9821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.77790896 -Hartree energ DENC = -3426.79758892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.21361041 PAW double counting = 6583.36598148 -6485.41279874 entropy T*S EENTRO = 0.01605210 eigenvalues EBANDS = -668.30308517 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49392844 eV energy without entropy = -134.50998054 energy(sigma->0) = -134.49927914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.3796642E-02 (-0.4513273E-04) number of electron 64.0000013 magnetization augmentation part 0.4919129 magnetization Broyden mixing: rms(total) = 0.33269E-02 rms(broyden)= 0.33259E-02 rms(prec ) = 0.45606E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9647 6.6332 3.0280 2.1855 2.1855 1.2801 1.2801 1.1109 1.1109 0.9556 0.9212 0.9212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.77790896 -Hartree energ DENC = -3427.13159490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.21131283 PAW double counting = 6589.74607684 -6491.79484398 entropy T*S EENTRO = 0.01614075 eigenvalues EBANDS = -667.96871701 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49772508 eV energy without entropy = -134.51386583 energy(sigma->0) = -134.50310533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1705679E-02 (-0.2757021E-04) number of electron 64.0000013 magnetization augmentation part 0.4917484 magnetization Broyden mixing: rms(total) = 0.12468E-02 rms(broyden)= 0.12458E-02 rms(prec ) = 0.22520E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0055 7.0783 3.5130 2.3580 2.3580 1.2572 1.2572 1.1028 1.1028 1.2466 0.9182 0.9182 0.9558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.77790896 -Hartree energ DENC = -3427.14801943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20514834 PAW double counting = 6591.88536531 -6493.93374157 entropy T*S EENTRO = 0.01582065 eigenvalues EBANDS = -667.94790447 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49943076 eV energy without entropy = -134.51525141 energy(sigma->0) = -134.50470431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1446148E-02 (-0.1544006E-04) number of electron 64.0000013 magnetization augmentation part 0.4916248 magnetization Broyden mixing: rms(total) = 0.18109E-02 rms(broyden)= 0.18103E-02 rms(prec ) = 0.22406E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9809 7.5528 3.5592 2.3393 2.3393 1.5135 1.0397 1.0397 1.1710 1.1710 1.2203 0.9205 0.9427 0.9427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.77790896 -Hartree energ DENC = -3427.24556211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20559430 PAW double counting = 6592.53307690 -6494.58199595 entropy T*S EENTRO = 0.01587565 eigenvalues EBANDS = -667.85176609 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50087691 eV energy without entropy = -134.51675256 energy(sigma->0) = -134.50616879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.3979499E-03 (-0.1328388E-05) number of electron 64.0000013 magnetization augmentation part 0.4915820 magnetization Broyden mixing: rms(total) = 0.11345E-02 rms(broyden)= 0.11344E-02 rms(prec ) = 0.15026E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1257 8.2922 4.3489 2.6303 2.6303 2.0354 1.3508 1.1152 1.1152 1.1691 1.1691 1.0478 0.9206 0.9672 0.9672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.77790896 -Hartree energ DENC = -3427.25337609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20498640 PAW double counting = 6591.30381350 -6493.35256360 entropy T*S EENTRO = 0.01590411 eigenvalues EBANDS = -667.84393959 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50127486 eV energy without entropy = -134.51717897 energy(sigma->0) = -134.50657623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.5938240E-03 (-0.1048909E-04) number of electron 64.0000013 magnetization augmentation part 0.4917977 magnetization Broyden mixing: rms(total) = 0.98035E-03 rms(broyden)= 0.97987E-03 rms(prec ) = 0.11419E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0554 8.4141 4.6604 2.8035 2.3987 1.9692 1.1204 1.1204 1.2921 1.2921 1.0991 1.0991 0.9198 0.9762 0.9762 0.6895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.77790896 -Hartree energ DENC = -3427.22194000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20280115 PAW double counting = 6589.38807804 -6491.43646167 entropy T*S EENTRO = 0.01601262 eigenvalues EBANDS = -667.87425923 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50186868 eV energy without entropy = -134.51788131 energy(sigma->0) = -134.50720623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 392 total energy-change (2. order) :-0.3109294E-04 (-0.1101234E-05) number of electron 64.0000013 magnetization augmentation part 0.4917686 magnetization Broyden mixing: rms(total) = 0.70939E-03 rms(broyden)= 0.70921E-03 rms(prec ) = 0.82447E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0345 8.4285 4.7764 2.8432 2.5343 1.9322 1.3095 1.3095 1.3184 1.3184 1.1320 1.1320 0.9648 0.9648 0.9154 0.8361 0.8361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.77790896 -Hartree energ DENC = -3427.23824737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20366356 PAW double counting = 6590.00738239 -6492.05584226 entropy T*S EENTRO = 0.01597932 eigenvalues EBANDS = -667.85873582 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50189978 eV energy without entropy = -134.51787910 energy(sigma->0) = -134.50722622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.7585826E-04 (-0.2452606E-05) number of electron 64.0000013 magnetization augmentation part 0.4916392 magnetization Broyden mixing: rms(total) = 0.48760E-03 rms(broyden)= 0.48725E-03 rms(prec ) = 0.58069E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0882 8.5473 5.6214 2.7966 2.7966 2.1017 2.1017 1.1692 1.1692 1.1944 1.1944 1.0207 1.0207 1.1003 0.9485 0.9485 0.8839 0.8839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.77790896 -Hartree energ DENC = -3427.24544978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20380836 PAW double counting = 6590.13515833 -6492.18341404 entropy T*S EENTRO = 0.01591084 eigenvalues EBANDS = -667.85188975 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50197564 eV energy without entropy = -134.51788647 energy(sigma->0) = -134.50727925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3242562E-04 (-0.4566686E-06) number of electron 64.0000013 magnetization augmentation part 0.4916740 magnetization Broyden mixing: rms(total) = 0.24090E-03 rms(broyden)= 0.24077E-03 rms(prec ) = 0.27847E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0972 8.9168 6.0290 3.3510 2.6015 2.1489 2.1489 1.1011 1.1011 1.0663 1.0663 1.1378 1.1378 1.1582 1.0343 1.0343 0.9492 0.8835 0.8835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.77790896 -Hartree energ DENC = -3427.23735793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20341948 PAW double counting = 6590.09667396 -6492.14498809 entropy T*S EENTRO = 0.01593144 eigenvalues EBANDS = -667.85958732 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50200806 eV energy without entropy = -134.51793950 energy(sigma->0) = -134.50731854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1228645E-04 (-0.1986402E-06) number of electron 64.0000013 magnetization augmentation part 0.4916909 magnetization Broyden mixing: rms(total) = 0.12990E-03 rms(broyden)= 0.12984E-03 rms(prec ) = 0.14938E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0482 8.9239 6.1534 3.4198 2.5591 2.1343 1.8763 1.1218 1.1218 1.4115 1.1312 1.1312 1.1261 1.1261 1.1234 0.9939 0.9939 0.9166 0.8256 0.8256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.77790896 -Hartree energ DENC = -3427.24144347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20361975 PAW double counting = 6590.17051818 -6492.21887821 entropy T*S EENTRO = 0.01593227 eigenvalues EBANDS = -667.85566927 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50202035 eV energy without entropy = -134.51795261 energy(sigma->0) = -134.50733110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.3651623E-05 (-0.3988021E-07) number of electron 64.0000013 magnetization augmentation part 0.4916909 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.77790896 -Hartree energ DENC = -3427.24517792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20375012 PAW double counting = 6590.17724659 -6492.22563091 entropy T*S EENTRO = 0.01593655 eigenvalues EBANDS = -667.85204884 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50202400 eV energy without entropy = -134.51796055 energy(sigma->0) = -134.50733618 -------------------------------------------------------------------------------------------------------- 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 -72.3356 2 -71.9448 3 -72.2166 4 -93.2351 5 -92.9048 6 -93.0067 7 -92.7687 8 -92.6910 9 -92.6240 10 -80.0753 11 -40.1118 12 -40.0527 13 -40.1538 14 -40.0044 15 -40.0158 16 -40.1204 17 -40.2635 18 -40.1546 19 -44.4095 20 -39.6832 21 -39.7087 22 -39.9842 23 -39.8300 24 -39.8191 25 -39.7288 26 -39.7960 27 -39.7762 28 -42.9245 29 -42.8441 E-fermi : -5.0833 XC(G=0): -1.8702 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2.00000 3 -20.0942 2.00000 4 -19.6143 2.00000 5 -13.4845 2.00000 6 -12.9893 2.00000 7 -12.7765 2.00000 8 -12.6995 2.00000 9 -12.1332 2.00000 10 -11.4134 2.00000 11 -11.2310 2.00000 12 -10.7054 2.00000 13 -9.3939 2.00000 14 -9.2811 2.00000 15 -9.0495 2.00000 16 -8.8883 2.00000 17 -8.6726 2.00000 18 -8.4424 2.00000 19 -8.1421 2.00000 20 -8.0434 2.00000 21 -7.7870 2.00000 22 -7.6448 2.00000 23 -7.4149 2.00000 24 -7.3045 2.00000 25 -7.2718 2.00000 26 -7.2022 2.00000 27 -7.1151 2.00000 28 -6.9770 2.00000 29 -6.8178 2.00000 30 -5.7732 2.00001 31 -5.4874 2.01496 32 -5.2451 1.98460 33 -0.5818 -0.00000 34 -0.2122 -0.00000 35 0.0000 -0.00000 36 0.1063 -0.00000 37 0.2162 -0.00000 38 0.4192 0.00000 39 0.5000 0.00000 40 0.6100 0.00000 41 0.6857 0.00000 42 0.8341 0.00000 43 0.8534 0.00000 44 0.9452 0.00000 45 1.0114 0.00000 46 1.0205 0.00000 47 1.0788 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.788 16.554 -0.000 -0.000 -0.000 0.001 0.000 -0.000 16.554 19.876 0.000 -0.000 -0.000 0.001 0.000 -0.000 -0.000 0.000 -7.139 -0.002 -0.001 -9.857 -0.004 -0.001 -0.000 -0.000 -0.002 -7.090 -0.009 -0.004 -9.781 -0.013 -0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.013 -9.857 0.001 0.001 -9.857 -0.004 -0.001 -12.954 -0.006 -0.002 0.000 0.000 -0.004 -9.781 -0.013 -0.006 -12.835 -0.021 -0.000 -0.000 -0.001 -0.013 -9.857 -0.002 -0.021 -12.953 total augmentation occupancy for first ion, spin component: 1 7.513 -3.437 -0.021 -0.000 0.015 0.004 -0.002 -0.005 -3.437 1.650 0.029 0.004 -0.009 -0.004 0.001 0.004 -0.021 0.029 2.359 0.013 0.023 -0.432 -0.008 -0.006 -0.000 0.004 0.013 2.058 0.054 -0.008 -0.243 -0.033 0.015 -0.009 0.023 0.054 2.352 -0.006 -0.033 -0.430 0.004 -0.004 -0.432 -0.008 -0.006 0.087 0.002 0.002 -0.002 0.001 -0.008 -0.243 -0.033 0.002 0.033 0.010 -0.005 0.004 -0.006 -0.033 -0.430 0.002 0.010 0.086 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 2159.53606 -229.11499 -243.64499 222.61938 -66.38033 9.03598 Hartree 2501.69273 480.72267 444.82625 126.96550 -51.11232 1.94070 E(xc) -230.15906 -230.88668 -230.80749 0.20384 -0.02079 0.11290 Local -5301.16030 -905.79807 -854.85907 -346.08021 118.07498 -5.91572 n-local 108.64116 106.75919 104.49133 1.29224 0.62654 0.29032 augment -20.33258 -20.09388 -20.91820 0.07878 0.22065 -0.26743 Kinetic 773.28992 789.60546 792.15353 -4.96675 -1.39432 -5.27805 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.0227978 -3.3370197 -3.2893385 0.1127723 0.0144284 -0.0812979 in kB -2.2421565 -2.4752302 -2.4398627 0.0836487 0.0107023 -0.0603026 external PRESSURE = -2.3857498 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 ----------------------------------------------------------------------------------------------- 0.368E+02 0.216E+02 -.171E+02 -.368E+02 -.202E+02 0.174E+02 0.244E-01 -.141E+01 -.298E+00 0.767E-04 0.942E-04 -.341E-04 -.339E+02 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0.442E+02 -.135E+02 -.975E+01 -.471E+02 0.132E+02 0.753E+00 0.294E+01 0.368E+00 -.362E-04 0.277E-05 0.175E-04 0.321E+02 0.710E+02 0.385E+02 -.348E+02 -.772E+02 -.412E+02 0.270E+01 0.617E+01 0.274E+01 -.521E-04 -.596E-04 -.381E-04 0.507E+02 -.474E+02 0.242E+01 -.558E+02 0.526E+02 -.152E+01 0.513E+01 -.511E+01 -.891E+00 -.588E-04 0.499E-04 0.902E-05 ----------------------------------------------------------------------------------------------- 0.306E+02 -.477E+01 0.148E+02 -.497E-13 0.639E-13 0.553E-13 -.306E+02 0.479E+01 -.148E+02 -.459E-03 0.592E-03 -.501E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.80334 5.83560 6.27827 0.017369 0.005179 0.002692 11.67434 5.61753 6.56939 -0.021445 0.009070 0.002406 9.39414 5.10635 4.97364 0.077024 -0.039156 -0.009909 4.83564 7.21450 6.52027 0.023649 -0.004044 -0.032078 2.07747 5.96298 5.98800 0.032339 0.005647 -0.007643 4.47723 4.21461 6.33804 -0.003086 0.011689 -0.003579 11.08567 5.40876 4.93526 -0.030009 0.006163 -0.001130 13.22104 6.35072 6.89910 -0.033050 -0.002871 0.025522 10.70942 5.00903 7.89756 -0.014041 -0.003435 0.005109 5.92979 7.44628 5.28678 0.012729 -0.004284 -0.024465 3.95434 8.40704 6.68356 0.003148 -0.010195 0.012030 5.71937 6.98417 7.69432 0.000105 -0.003173 0.002418 1.71116 7.40901 5.95653 0.009720 -0.000661 -0.004165 1.31356 5.27459 7.06904 0.055440 0.000879 -0.020302 1.70851 5.33088 4.68432 0.002019 0.001970 -0.002660 5.41072 3.96572 5.19810 0.003843 -0.009658 0.001333 3.33803 3.25251 6.24477 0.007990 -0.000506 0.009914 5.22100 4.00055 7.61485 0.002818 -0.001742 -0.003430 5.58170 7.70755 4.41816 0.016785 -0.016076 0.029543 11.45816 6.64218 4.17718 -0.002328 -0.002759 -0.002937 11.69843 4.21208 4.28082 -0.020734 0.001011 -0.000607 13.89581 6.62145 5.58960 -0.002549 -0.011320 0.013581 14.09237 5.44361 7.70339 -0.070771 0.003179 0.013595 13.09227 7.64195 7.64280 -0.006835 0.008008 -0.006482 9.45948 5.79610 8.11526 -0.002343 -0.001565 -0.004968 11.55934 5.14024 9.12401 -0.002565 0.001294 -0.005286 10.34680 3.57139 7.71658 0.005227 0.003318 0.002559 9.01605 4.24832 4.58556 -0.028495 0.008253 -0.003240 8.68133 5.81993 5.09190 -0.031952 0.045785 0.012182 ----------------------------------------------------------------------------------- total drift: 0.005063 0.018719 0.012112 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5020239987 eV energy without entropy= -134.5179605476 energy(sigma->0) = -134.50733618 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.969 2.195 0.006 3.170 2 0.969 2.199 0.006 3.174 3 0.956 2.251 0.013 3.220 4 0.680 0.970 0.262 1.913 5 0.694 0.988 0.167 1.849 6 0.692 0.993 0.164 1.849 7 0.678 0.981 0.240 1.900 8 0.691 0.992 0.170 1.853 9 0.690 0.987 0.168 1.845 10 1.246 2.939 0.010 4.196 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.152 13 0.150 0.001 0.000 0.151 14 0.150 0.001 0.000 0.151 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 18 0.150 0.001 0.000 0.150 19 0.154 0.006 0.000 0.160 20 0.151 0.001 0.000 0.152 21 0.151 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 0.150 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 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 11.15 15.52 1.21 27.88 total amount of memory used by VASP MPI-rank0 411352. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3185. 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): 23.189 User time (sec): 21.858 System time (sec): 1.331 Elapsed time (sec): 23.296 Maximum memory used (kb): 1197440. Average memory used (kb): N/A Minor page faults: 158042 Major page faults: 0 Voluntary context switches: 347