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 21:35:52 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 0.280 0.466 0.521- 4 1.74 5 1.76 6 1.76 2 0.754 0.486 0.550- 8 1.74 9 1.75 7 1.75 3 0.602 0.444 0.417- 28 1.02 29 1.02 7 1.71 4 0.349 0.581 0.541- 12 1.49 11 1.49 10 1.67 1 1.74 5 0.165 0.477 0.497- 13 1.49 14 1.49 15 1.49 1 1.76 6 0.325 0.331 0.526- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.714 0.469 0.413- 21 1.50 20 1.50 3 1.71 2 1.75 8 0.857 0.548 0.577- 23 1.50 22 1.50 24 1.50 2 1.74 9 0.689 0.436 0.660- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.422 0.601 0.438- 19 0.97 4 1.67 11 0.290 0.681 0.554- 4 1.49 12 0.408 0.562 0.639- 4 1.49 13 0.141 0.598 0.494- 5 1.49 14 0.114 0.420 0.587- 5 1.49 15 0.141 0.424 0.388- 5 1.49 16 0.387 0.311 0.431- 6 1.49 17 0.249 0.251 0.518- 6 1.49 18 0.375 0.314 0.632- 6 1.49 19 0.399 0.623 0.366- 10 0.97 20 0.739 0.572 0.350- 7 1.50 21 0.755 0.369 0.359- 7 1.50 22 0.901 0.570 0.468- 8 1.50 23 0.915 0.472 0.644- 8 1.50 24 0.848 0.655 0.639- 8 1.50 25 0.606 0.502 0.679- 9 1.49 26 0.746 0.447 0.763- 9 1.50 27 0.665 0.316 0.645- 9 1.49 28 0.576 0.372 0.384- 3 1.02 29 0.554 0.503 0.426- 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) 0.280185940 0.466474110 0.520774380 0.753550360 0.486486620 0.549759290 0.601544750 0.443980850 0.416719950 0.348845860 0.581352760 0.541382190 0.165002160 0.477022040 0.496740020 0.325187050 0.331286690 0.525839480 0.714025170 0.469074250 0.413442560 0.856701390 0.547721520 0.576944640 0.689043030 0.435947930 0.660251020 0.421844360 0.601005940 0.438190030 0.290367590 0.680944080 0.554386190 0.408114040 0.562218570 0.638849410 0.140757310 0.597585160 0.494062020 0.113847660 0.419746840 0.586906030 0.140664240 0.424398650 0.388010900 0.387422570 0.310771880 0.430793980 0.249179560 0.251187330 0.517853110 0.374798060 0.313570570 0.632234050 0.398784660 0.622564460 0.365694340 0.738927340 0.572031000 0.350344050 0.755183120 0.369462910 0.358966980 0.901434070 0.570417220 0.467851380 0.915135670 0.472167120 0.643972520 0.847913670 0.655220380 0.639195050 0.605690380 0.501503030 0.678599260 0.745653070 0.446831730 0.762587310 0.664747770 0.316111650 0.645234080 0.576379870 0.372419460 0.384377370 0.553503230 0.503463600 0.426458970 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) 0.28018594 0.46647411 0.52077438 0.75355036 0.48648662 0.54975929 0.60154475 0.44398085 0.41671995 0.34884586 0.58135276 0.54138219 0.16500216 0.47702204 0.49674002 0.32518705 0.33128669 0.52583948 0.71402517 0.46907425 0.41344256 0.85670139 0.54772152 0.57694464 0.68904303 0.43594793 0.66025102 0.42184436 0.60100594 0.43819003 0.29036759 0.68094408 0.55438619 0.40811404 0.56221857 0.63884941 0.14075731 0.59758516 0.49406202 0.11384766 0.41974684 0.58690603 0.14066424 0.42439865 0.38801090 0.38742257 0.31077188 0.43079398 0.24917956 0.25118733 0.51785311 0.37479806 0.31357057 0.63223405 0.39878466 0.62256446 0.36569434 0.73892734 0.57203100 0.35034405 0.75518312 0.36946291 0.35896698 0.90143407 0.57041722 0.46785138 0.91513567 0.47216712 0.64397252 0.84791367 0.65522038 0.63919505 0.60569038 0.50150303 0.67859926 0.74565307 0.44683173 0.76258731 0.66474777 0.31611165 0.64523408 0.57637987 0.37241946 0.38437737 0.55350323 0.50346360 0.42645897 position of ions in cartesian coordinates (Angst): 4.20278910 5.59768932 6.24929256 11.30325540 5.83783944 6.59711148 9.02317125 5.32777020 5.00063940 5.23268790 6.97623312 6.49658628 2.47503240 5.72426448 5.96088024 4.87780575 3.97544028 6.31007376 10.71037755 5.62889100 4.96131072 12.85052085 6.57265824 6.92333568 10.33564545 5.23137516 7.92301224 6.32766540 7.21207128 5.25828036 4.35551385 8.17132896 6.65263428 6.12171060 6.74662284 7.66619292 2.11135965 7.17102192 5.92874424 1.70771490 5.03696208 7.04287236 2.10996360 5.09278380 4.65613080 5.81133855 3.72926256 5.16952776 3.73769340 3.01424796 6.21423732 5.62197090 3.76284684 7.58680860 5.98176990 7.47077352 4.38833208 11.08391010 6.86437200 4.20412860 11.32774680 4.43355492 4.30760376 13.52151105 6.84500664 5.61421656 13.72703505 5.66600544 7.72767024 12.71870505 7.86264456 7.67034060 9.08535570 6.01803636 8.14319112 11.18479605 5.36198076 9.15104772 9.97121655 3.79333980 7.74280896 8.64569805 4.46903352 4.61252844 8.30254845 6.04156320 5.11750764 -------------------------------------------------------------------------------------------------------- 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 2435 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) : 0.4043113E+03 (-0.1590838E+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 = 1797.28551381 -Hartree energ DENC = -3311.13377519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.51965556 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.02016514 eigenvalues EBANDS = -342.00535161 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 404.31125897 eV energy without entropy = 404.33142411 energy(sigma->0) = 404.31798069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4174459E+03 (-0.3986304E+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 = 1797.28551381 -Hartree energ DENC = -3311.13377519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.51965556 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00289955 eigenvalues EBANDS = -759.47432761 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -13.13465234 eV energy without entropy = -13.13755189 energy(sigma->0) = -13.13561885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1270780E+03 (-0.1264295E+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 = 1797.28551381 -Hartree energ DENC = -3311.13377519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.51965556 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01461238 eigenvalues EBANDS = -886.56408644 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.21269834 eV energy without entropy = -140.22731072 energy(sigma->0) = -140.21756913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8760417E+01 (-0.8741151E+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 = 1797.28551381 -Hartree energ DENC = -3311.13377519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.51965556 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01917090 eigenvalues EBANDS = -895.32906179 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.97311516 eV energy without entropy = -148.99228606 energy(sigma->0) = -148.97950546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2417357E+00 (-0.2416205E+00) number of electron 63.9999987 magnetization augmentation part 1.0283982 magnetization Broyden mixing: rms(total) = 0.24756E+01 rms(broyden)= 0.24744E+01 rms(prec ) = 0.27894E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.28551381 -Hartree energ DENC = -3311.13377519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.51965556 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01947506 eigenvalues EBANDS = -895.57110164 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.21485086 eV energy without entropy = -149.23432591 energy(sigma->0) = -149.22134254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) : 0.1236925E+02 (-0.3732549E+01) number of electron 63.9999986 magnetization augmentation part 0.5843381 magnetization Broyden mixing: rms(total) = 0.13065E+01 rms(broyden)= 0.13063E+01 rms(prec ) = 0.13988E+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 = 1797.28551381 -Hartree energ DENC = -3424.54621242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.35679731 PAW double counting = 3162.85086907 -3064.14903348 entropy T*S EENTRO = 0.02634212 eigenvalues EBANDS = -776.31586384 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.84559599 eV energy without entropy = -136.87193811 energy(sigma->0) = -136.85437669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1451661E+01 (-0.4749616E+00) number of electron 63.9999986 magnetization augmentation part 0.4623268 magnetization Broyden mixing: rms(total) = 0.60026E+00 rms(broyden)= 0.60005E+00 rms(prec ) = 0.66261E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3265 1.2569 1.3961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.28551381 -Hartree energ DENC = -3468.65655108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.11096811 PAW double counting = 5294.71516152 -5196.49520660 entropy T*S EENTRO = 0.02248097 eigenvalues EBANDS = -734.02229275 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.39393458 eV energy without entropy = -135.41641555 energy(sigma->0) = -135.40142823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6286466E+00 (-0.9297622E-01) number of electron 63.9999986 magnetization augmentation part 0.4935208 magnetization Broyden mixing: rms(total) = 0.20928E+00 rms(broyden)= 0.20925E+00 rms(prec ) = 0.25003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4847 2.2264 1.1138 1.1138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.28551381 -Hartree energ DENC = -3489.26092988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.96550111 PAW double counting = 6185.51452229 -6087.49446585 entropy T*S EENTRO = 0.01955588 eigenvalues EBANDS = -714.44097680 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.76528799 eV energy without entropy = -134.78484387 energy(sigma->0) = -134.77180662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1568459E+00 (-0.2869468E-01) number of electron 63.9999987 magnetization augmentation part 0.4987549 magnetization Broyden mixing: rms(total) = 0.59549E-01 rms(broyden)= 0.59503E-01 rms(prec ) = 0.95391E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3741 2.2100 1.1546 1.1546 0.9773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.28551381 -Hartree energ DENC = -3510.75350450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.46250511 PAW double counting = 6647.21794153 -6549.33535080 entropy T*S EENTRO = 0.01811605 eigenvalues EBANDS = -694.14965475 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60844210 eV energy without entropy = -134.62655815 energy(sigma->0) = -134.61448079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1980863E-01 (-0.4920821E-02) number of electron 63.9999988 magnetization augmentation part 0.4928320 magnetization Broyden mixing: rms(total) = 0.40360E-01 rms(broyden)= 0.40342E-01 rms(prec ) = 0.68698E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4587 1.9968 1.9968 0.9598 1.1700 1.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.28551381 -Hartree energ DENC = -3517.82092838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.73605211 PAW double counting = 6644.94345208 -6547.05352774 entropy T*S EENTRO = 0.01751698 eigenvalues EBANDS = -687.34270376 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58863347 eV energy without entropy = -134.60615045 energy(sigma->0) = -134.59447247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) : 0.9383181E-02 (-0.9705251E-03) number of electron 63.9999987 magnetization augmentation part 0.4923016 magnetization Broyden mixing: rms(total) = 0.17026E-01 rms(broyden)= 0.17020E-01 rms(prec ) = 0.42981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5419 2.4923 2.4923 1.0070 1.0070 1.1264 1.1264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.28551381 -Hartree energ DENC = -3523.32590487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.88139368 PAW double counting = 6606.28420418 -6508.36072737 entropy T*S EENTRO = 0.01873882 eigenvalues EBANDS = -682.00845998 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57925029 eV energy without entropy = -134.59798911 energy(sigma->0) = -134.58549656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.5536483E-02 (-0.7929361E-03) number of electron 63.9999987 magnetization augmentation part 0.4922220 magnetization Broyden mixing: rms(total) = 0.12861E-01 rms(broyden)= 0.12859E-01 rms(prec ) = 0.27841E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6144 3.0021 2.5701 0.9546 1.2188 1.2188 1.1682 1.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.28551381 -Hartree energ DENC = -3529.90759361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.08786639 PAW double counting = 6593.68504890 -6495.74392258 entropy T*S EENTRO = 0.01865696 eigenvalues EBANDS = -675.64527511 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57371381 eV energy without entropy = -134.59237077 energy(sigma->0) = -134.57993280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 473 total energy-change (2. order) :-0.4605776E-02 (-0.6665080E-03) number of electron 63.9999988 magnetization augmentation part 0.4916060 magnetization Broyden mixing: rms(total) = 0.10677E-01 rms(broyden)= 0.10672E-01 rms(prec ) = 0.17661E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6799 3.6054 2.2976 2.2976 0.9592 1.0692 1.0692 1.0703 1.0703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.28551381 -Hartree energ DENC = -3534.12778830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14305526 PAW double counting = 6567.78443695 -6469.83018896 entropy T*S EENTRO = 0.01773845 eigenvalues EBANDS = -671.49707824 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57831958 eV energy without entropy = -134.59605803 energy(sigma->0) = -134.58423240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.6163300E-02 (-0.2275663E-03) number of electron 63.9999988 magnetization augmentation part 0.4922828 magnetization Broyden mixing: rms(total) = 0.53347E-02 rms(broyden)= 0.53319E-02 rms(prec ) = 0.93894E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8326 4.9957 2.6461 2.2447 1.2415 1.2415 0.9835 0.9835 1.0785 1.0785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.28551381 -Hartree energ DENC = -3536.31094346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17859598 PAW double counting = 6573.97868933 -6476.02520327 entropy T*S EENTRO = 0.01820071 eigenvalues EBANDS = -669.35532743 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58448288 eV energy without entropy = -134.60268359 energy(sigma->0) = -134.59054979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.4695303E-02 (-0.1371599E-03) number of electron 63.9999988 magnetization augmentation part 0.4927051 magnetization Broyden mixing: rms(total) = 0.47620E-02 rms(broyden)= 0.47592E-02 rms(prec ) = 0.70649E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7800 5.4839 2.5846 2.2794 1.2103 1.2103 1.0278 1.0278 1.0032 0.9862 0.9862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.28551381 -Hartree energ DENC = -3537.17559948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17232308 PAW double counting = 6570.14298048 -6472.18910987 entropy T*S EENTRO = 0.01855674 eigenvalues EBANDS = -668.48983439 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58917819 eV energy without entropy = -134.60773492 energy(sigma->0) = -134.59536377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3038507E-02 (-0.2749339E-04) number of electron 63.9999988 magnetization augmentation part 0.4924967 magnetization Broyden mixing: rms(total) = 0.27747E-02 rms(broyden)= 0.27742E-02 rms(prec ) = 0.47053E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9283 6.3948 2.9130 2.3102 2.0114 1.2822 1.2822 1.0645 1.0645 1.0661 0.9109 0.9109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.28551381 -Hartree energ DENC = -3537.29020342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16611058 PAW double counting = 6574.22712634 -6476.27364186 entropy T*S EENTRO = 0.01833685 eigenvalues EBANDS = -668.37145043 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59221669 eV energy without entropy = -134.61055354 energy(sigma->0) = -134.59832898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.4179079E-02 (-0.6189612E-04) number of electron 63.9999988 magnetization augmentation part 0.4923072 magnetization Broyden mixing: rms(total) = 0.19840E-02 rms(broyden)= 0.19824E-02 rms(prec ) = 0.28772E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9766 7.1636 3.4557 2.3471 2.3471 1.0230 1.0230 1.1822 1.1822 1.0725 0.9315 0.9960 0.9960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.28551381 -Hartree energ DENC = -3537.44390086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15441973 PAW double counting = 6578.25955615 -6480.30671786 entropy T*S EENTRO = 0.01819761 eigenvalues EBANDS = -668.20945579 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59639577 eV energy without entropy = -134.61459338 energy(sigma->0) = -134.60246164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1084332E-02 (-0.7461026E-05) number of electron 63.9999988 magnetization augmentation part 0.4921239 magnetization Broyden mixing: rms(total) = 0.16485E-02 rms(broyden)= 0.16482E-02 rms(prec ) = 0.22051E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9998 7.6185 3.5090 2.3754 2.3754 1.0867 1.0867 1.2280 1.2280 1.3329 1.3329 0.9506 0.9506 0.9230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.28551381 -Hartree energ DENC = -3537.51086603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15360947 PAW double counting = 6578.12574822 -6480.17365810 entropy T*S EENTRO = 0.01830123 eigenvalues EBANDS = -668.14212015 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59748011 eV energy without entropy = -134.61578134 energy(sigma->0) = -134.60358052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.8667565E-03 (-0.9557910E-05) number of electron 63.9999988 magnetization augmentation part 0.4921256 magnetization Broyden mixing: rms(total) = 0.96742E-03 rms(broyden)= 0.96662E-03 rms(prec ) = 0.12932E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0546 8.0252 4.1194 2.5530 2.5530 1.9470 1.0465 1.0465 1.1754 1.1754 1.2162 0.9424 0.9424 1.0111 1.0111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.28551381 -Hartree energ DENC = -3537.55409075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15429852 PAW double counting = 6575.36673846 -6477.41440662 entropy T*S EENTRO = 0.01837125 eigenvalues EBANDS = -668.10076297 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59834686 eV energy without entropy = -134.61671812 energy(sigma->0) = -134.60447061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 400 total energy-change (2. order) :-0.3881003E-03 (-0.2697448E-05) number of electron 63.9999988 magnetization augmentation part 0.4922494 magnetization Broyden mixing: rms(total) = 0.10537E-02 rms(broyden)= 0.10535E-02 rms(prec ) = 0.12199E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0511 8.1543 4.7807 2.7314 2.4554 2.0206 1.0913 1.0913 1.2555 1.2555 1.1102 1.1102 0.9633 0.9633 0.9727 0.8106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.28551381 -Hartree energ DENC = -3537.51904610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15230533 PAW double counting = 6574.26624313 -6476.31341618 entropy T*S EENTRO = 0.01836286 eigenvalues EBANDS = -668.13468925 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59873496 eV energy without entropy = -134.61709783 energy(sigma->0) = -134.60485592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8545039E-04 (-0.8034577E-06) number of electron 63.9999988 magnetization augmentation part 0.4923212 magnetization Broyden mixing: rms(total) = 0.62270E-03 rms(broyden)= 0.62258E-03 rms(prec ) = 0.74081E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0461 8.3394 5.0540 2.7247 2.5034 1.9549 1.1808 1.1808 1.2736 1.2736 0.9311 0.9907 0.9907 1.0571 1.0571 1.1129 1.1129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.28551381 -Hartree energ DENC = -3537.52447123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15259250 PAW double counting = 6574.64212423 -6476.68916800 entropy T*S EENTRO = 0.01833058 eigenvalues EBANDS = -668.12973375 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59882041 eV energy without entropy = -134.61715100 energy(sigma->0) = -134.60493061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.6710192E-04 (-0.1924165E-05) number of electron 63.9999988 magnetization augmentation part 0.4922092 magnetization Broyden mixing: rms(total) = 0.47542E-03 rms(broyden)= 0.47482E-03 rms(prec ) = 0.57842E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0581 8.6237 5.5686 3.0215 2.4940 1.9818 1.2390 1.2390 1.4279 1.0709 1.0709 1.1898 1.1898 1.0542 1.0542 0.9923 0.9256 0.8451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.28551381 -Hartree energ DENC = -3537.53930468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15318928 PAW double counting = 6575.22038220 -6477.26753743 entropy T*S EENTRO = 0.01828322 eigenvalues EBANDS = -668.11540535 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59888751 eV energy without entropy = -134.61717073 energy(sigma->0) = -134.60498192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3558078E-04 (-0.3511925E-06) number of electron 63.9999988 magnetization augmentation part 0.4921897 magnetization Broyden mixing: rms(total) = 0.29881E-03 rms(broyden)= 0.29872E-03 rms(prec ) = 0.35113E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0702 8.7978 5.7750 3.1027 2.5700 2.2689 1.8057 1.1839 1.1839 1.0472 1.0472 1.3613 1.1364 1.1364 1.0370 1.0370 0.9563 0.9563 0.8610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.28551381 -Hartree energ DENC = -3537.54444916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15324842 PAW double counting = 6575.20610986 -6477.25329809 entropy T*S EENTRO = 0.01830842 eigenvalues EBANDS = -668.11034780 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59892310 eV energy without entropy = -134.61723152 energy(sigma->0) = -134.60502590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 328 total energy-change (2. order) :-0.2195870E-04 (-0.1858538E-06) number of electron 63.9999988 magnetization augmentation part 0.4922051 magnetization Broyden mixing: rms(total) = 0.19279E-03 rms(broyden)= 0.19275E-03 rms(prec ) = 0.21892E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0841 8.8629 6.1107 3.4657 2.7806 2.3227 1.3691 1.3691 1.5983 1.5983 1.0633 1.0633 1.1861 1.1861 1.0249 1.0249 0.9564 0.9564 0.8296 0.8296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.28551381 -Hartree energ DENC = -3537.54370819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15316542 PAW double counting = 6575.35808776 -6477.40525443 entropy T*S EENTRO = 0.01831172 eigenvalues EBANDS = -668.11105259 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59894505 eV energy without entropy = -134.61725678 energy(sigma->0) = -134.60504896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.9567369E-05 (-0.1331331E-06) number of electron 63.9999988 magnetization augmentation part 0.4922051 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.28551381 -Hartree energ DENC = -3537.54177744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15298309 PAW double counting = 6575.23138838 -6477.27853265 entropy T*S EENTRO = 0.01832029 eigenvalues EBANDS = -668.11284154 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59895462 eV energy without entropy = -134.61727491 energy(sigma->0) = -134.60506138 -------------------------------------------------------------------------------------------------------- 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 -72.4256 2 -71.8744 3 -72.0487 4 -93.3460 5 -92.9926 6 -93.0778 7 -92.6723 8 -92.6335 9 -92.5664 10 -80.2540 11 -40.2133 12 -40.1398 13 -40.2105 14 -40.0663 15 -40.0832 16 -40.1958 17 -40.3283 18 -40.2091 19 -44.5672 20 -39.6015 21 -39.6195 22 -39.8872 23 -39.7748 24 -39.7541 25 -39.6701 26 -39.7339 27 -39.7218 28 -42.7897 29 -42.5059 E-fermi : -5.0127 XC(G=0): -1.8688 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occupation 1 -24.6049 2.00000 2 -20.2401 2.00000 3 -20.1767 2.00000 4 -19.5147 2.00000 5 -13.6104 2.00000 6 -13.0422 2.00000 7 -12.6838 2.00000 8 -12.6304 2.00000 9 -12.2306 2.00000 10 -11.2857 2.00000 11 -11.1209 2.00000 12 -10.7918 2.00000 13 -9.3980 2.00000 14 -9.2642 2.00000 15 -9.1273 2.00000 16 -8.8389 2.00000 17 -8.7789 2.00000 18 -8.3480 2.00000 19 -8.2544 2.00000 20 -7.9562 2.00000 21 -7.8595 2.00000 22 -7.6675 2.00000 23 -7.4568 2.00000 24 -7.2955 2.00000 25 -7.2692 2.00000 26 -7.1954 2.00000 27 -7.1191 2.00000 28 -6.9513 2.00000 29 -6.9255 2.00000 30 -5.8637 2.00000 31 -5.3817 2.02554 32 -5.1705 1.97435 33 -0.6202 -0.00000 34 -0.3396 -0.00000 35 0.0003 -0.00000 36 0.1135 -0.00000 37 0.2515 -0.00000 38 0.3824 0.00000 39 0.5255 0.00000 40 0.5824 0.00000 41 0.6918 0.00000 42 0.7491 0.00000 43 0.8562 0.00000 44 1.0245 0.00000 45 1.0302 0.00000 46 1.1218 0.00000 47 1.1540 0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.6048 2.00000 2 -20.2401 2.00000 3 -20.1767 2.00000 4 -19.5147 2.00000 5 -13.6104 2.00000 6 -13.0422 2.00000 7 -12.6836 2.00000 8 -12.6305 2.00000 9 -12.2306 2.00000 10 -11.2855 2.00000 11 -11.1207 2.00000 12 -10.7915 2.00000 13 -9.3979 2.00000 14 -9.2640 2.00000 15 -9.1273 2.00000 16 -8.8388 2.00000 17 -8.7788 2.00000 18 -8.3479 2.00000 19 -8.2542 2.00000 20 -7.9561 2.00000 21 -7.8597 2.00000 22 -7.6675 2.00000 23 -7.4567 2.00000 24 -7.2953 2.00000 25 -7.2691 2.00000 26 -7.1954 2.00000 27 -7.1190 2.00000 28 -6.9513 2.00000 29 -6.9255 2.00000 30 -5.8637 2.00000 31 -5.3815 2.02558 32 -5.1703 1.97397 33 -0.6271 -0.00000 34 -0.2748 -0.00000 35 0.0176 -0.00000 36 0.1684 -0.00000 37 0.2162 -0.00000 38 0.4245 0.00000 39 0.5134 0.00000 40 0.5876 0.00000 41 0.7250 0.00000 42 0.8054 0.00000 43 0.8740 0.00000 44 0.9355 0.00000 45 0.9989 0.00000 46 1.0217 0.00000 47 1.0703 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 13.799 16.567 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 16.567 19.892 -0.000 -0.000 -0.000 0.001 -0.000 -0.000 -0.000 -0.000 -7.149 -0.002 -0.001 -9.874 -0.004 -0.002 -0.000 -0.000 -0.002 -7.100 -0.008 -0.004 -9.797 -0.013 -0.000 -0.000 -0.001 -0.008 -7.149 -0.002 -0.013 -9.874 0.000 0.001 -9.874 -0.004 -0.002 -12.981 -0.006 -0.003 -0.000 -0.000 -0.004 -9.797 -0.013 -0.006 -12.862 -0.021 -0.000 -0.000 -0.002 -0.013 -9.874 -0.003 -0.021 -12.980 total augmentation occupancy for first ion, spin component: 1 7.504 -3.431 -0.017 0.004 0.017 0.003 -0.003 -0.006 -3.431 1.645 0.026 0.000 -0.010 -0.003 0.002 0.004 -0.017 0.026 2.358 0.014 0.023 -0.432 -0.009 -0.006 0.004 0.000 0.014 2.058 0.055 -0.009 -0.243 -0.033 0.017 -0.010 0.023 0.055 2.350 -0.006 -0.033 -0.430 0.003 -0.003 -0.432 -0.009 -0.006 0.087 0.003 0.002 -0.003 0.002 -0.009 -0.243 -0.033 0.003 0.033 0.010 -0.006 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 2175.72985 -185.69359 -192.75266 186.64832 -67.44638 23.44139 Hartree 2512.91696 524.57570 500.05870 98.04394 -52.33550 15.31763 E(xc) -230.15550 -230.80834 -230.74906 0.17544 -0.01963 0.11909 Local -5328.69379 -993.21541 -960.67957 -280.97460 120.20943 -33.74021 n-local 108.84091 106.60172 104.33429 1.38960 0.64513 0.36243 augment -20.33847 -20.05473 -20.90284 0.06976 0.22250 -0.27280 Kinetic 772.67634 789.68259 791.82215 -5.23078 -1.28117 -5.22711 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.5544148 -3.4427716 -3.3997101 0.1216874 -0.0056145 0.0004228 in kB -2.6364828 -2.5536716 -2.5217308 0.0902615 -0.0041645 0.0003136 external PRESSURE = -2.5706284 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 ----------------------------------------------------------------------------------------------- 0.587E+02 0.239E+02 -.183E+02 -.587E+02 -.226E+02 0.185E+02 0.147E-03 -.132E+01 -.165E+00 -.184E-03 0.102E-03 0.136E-04 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0.576E+01 0.448E+02 -.144E+02 -.651E+01 -.477E+02 0.141E+02 0.754E+00 0.293E+01 0.368E+00 0.382E-05 -.267E-05 0.474E-04 0.268E+02 0.731E+02 0.407E+02 -.295E+02 -.793E+02 -.434E+02 0.270E+01 0.615E+01 0.273E+01 -.407E-04 -.946E-04 -.708E-04 0.386E+02 -.435E+02 0.480E+01 -.437E+02 0.485E+02 -.395E+01 0.512E+01 -.503E+01 -.862E+00 -.975E-05 0.149E-04 -.209E-04 ----------------------------------------------------------------------------------------------- 0.286E+02 -.369E+01 0.146E+02 0.284E-13 0.000E+00 -.266E-14 -.286E+02 0.370E+01 -.146E+02 -.160E-02 0.320E-03 -.332E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.20279 5.59769 6.24929 -0.007457 -0.007682 0.017096 11.30326 5.83784 6.59711 -0.003169 0.001244 -0.013288 9.02317 5.32777 5.00064 -0.061388 0.034961 0.001543 5.23269 6.97623 6.49659 0.026551 0.000592 -0.043583 2.47503 5.72426 5.96088 0.003521 0.018422 0.005610 4.87781 3.97544 6.31007 -0.000941 0.010475 -0.007424 10.71038 5.62889 4.96131 0.019639 0.015303 0.015658 12.85052 6.57266 6.92334 0.001920 -0.001585 0.003436 10.33565 5.23138 7.92301 -0.005769 -0.002005 0.004955 6.32767 7.21207 5.25828 0.028850 -0.028021 0.015089 4.35551 8.17133 6.65263 -0.003434 -0.005642 0.015407 6.12171 6.74662 7.66619 -0.004982 -0.001771 -0.002745 2.11136 7.17102 5.92874 0.001437 -0.005976 -0.007189 1.70771 5.03696 7.04287 0.003181 0.007156 -0.015003 2.10996 5.09278 4.65613 -0.001299 -0.002688 0.004711 5.81134 3.72926 5.16953 -0.000572 -0.009184 -0.000661 3.73769 3.01425 6.21424 0.012808 0.005059 0.010329 5.62197 3.76285 7.58681 -0.004223 -0.001247 -0.008993 5.98177 7.47077 4.38833 -0.000754 -0.002659 0.016626 11.08391 6.86437 4.20413 -0.000458 -0.014384 0.007762 11.32775 4.43355 4.30760 -0.009773 0.007616 -0.000661 13.52151 6.84501 5.61422 -0.001647 0.001615 0.003462 13.72704 5.66601 7.72767 -0.010850 0.006432 -0.009880 12.71871 7.86264 7.67034 -0.000636 -0.009762 -0.003263 9.08536 6.01804 8.14319 0.002285 -0.003385 -0.004340 11.18480 5.36198 9.15105 -0.008377 -0.002415 -0.009042 9.97122 3.79334 7.74281 0.005559 0.010254 0.005601 8.64570 4.46903 4.61253 -0.010264 0.007299 0.004116 8.30255 6.04156 5.11751 0.030241 -0.028022 -0.005330 ----------------------------------------------------------------------------------- total drift: 0.017861 0.007357 -0.006836 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5989546214 eV energy without entropy= -134.6172749098 energy(sigma->0) = -134.60506138 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.194 0.006 3.169 2 0.969 2.198 0.006 3.173 3 0.957 2.250 0.013 3.220 4 0.681 0.969 0.260 1.910 5 0.693 0.987 0.166 1.846 6 0.693 0.992 0.164 1.848 7 0.678 0.982 0.240 1.901 8 0.690 0.991 0.169 1.851 9 0.690 0.986 0.169 1.845 10 1.245 2.942 0.010 4.197 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.150 0.001 0.000 0.151 14 0.150 0.001 0.000 0.151 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 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 0.152 0.001 0.000 0.152 22 0.150 0.001 0.000 0.151 23 0.150 0.001 0.000 0.151 24 0.150 0.001 0.000 0.151 25 0.150 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 0.157 0.004 0.000 0.161 -------------------------------------------------- tot 11.14 15.51 1.21 27.86 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): 151.060 User time (sec): 149.924 System time (sec): 1.136 Elapsed time (sec): 151.219 Maximum memory used (kb): 1197420. Average memory used (kb): N/A Minor page faults: 167233 Major page faults: 0 Voluntary context switches: 2461