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 21:38:29 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 0.601 0.444 0.417- 28 1.02 29 1.02 7 1.72 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 1.50 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 1.72 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 1.50 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 0.501 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) 0.280168260 0.466462760 0.520809350 0.753550500 0.486485230 0.549731990 0.601450730 0.444047630 0.416722630 0.348883080 0.581358150 0.541294740 0.165002190 0.477063380 0.496751840 0.325179880 0.331312000 0.525825010 0.714062220 0.469101240 0.413473660 0.856709770 0.547714420 0.576951110 0.689038980 0.435939970 0.660260570 0.421885230 0.600953620 0.438221060 0.290356410 0.680936900 0.554417760 0.408100370 0.562219170 0.638844400 0.140753990 0.597577260 0.494048040 0.113847160 0.419765440 0.586876290 0.140656510 0.424397400 0.388020890 0.387416010 0.310757540 0.430793160 0.249194580 0.251201710 0.517874430 0.374785620 0.313572230 0.632216430 0.398777780 0.622563300 0.365728300 0.738931850 0.571998090 0.350359240 0.755172630 0.369474350 0.358965170 0.901436680 0.570416580 0.467857890 0.915123430 0.472176200 0.643952130 0.847917910 0.655196800 0.639188000 0.605699330 0.501492300 0.678590040 0.745644820 0.446822960 0.762568610 0.664761990 0.316128430 0.645244910 0.576368590 0.372430250 0.384385190 0.553557440 0.503403010 0.426447720 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) 0.28016826 0.46646276 0.52080935 0.75355050 0.48648523 0.54973199 0.60145073 0.44404763 0.41672263 0.34888308 0.58135815 0.54129474 0.16500219 0.47706338 0.49675184 0.32517988 0.33131200 0.52582501 0.71406222 0.46910124 0.41347366 0.85670977 0.54771442 0.57695111 0.68903898 0.43593997 0.66026057 0.42188523 0.60095362 0.43822106 0.29035641 0.68093690 0.55441776 0.40810037 0.56221917 0.63884440 0.14075399 0.59757726 0.49404804 0.11384716 0.41976544 0.58687629 0.14065651 0.42439740 0.38802089 0.38741601 0.31075754 0.43079316 0.24919458 0.25120171 0.51787443 0.37478562 0.31357223 0.63221643 0.39877778 0.62256330 0.36572830 0.73893185 0.57199809 0.35035924 0.75517263 0.36947435 0.35896517 0.90143668 0.57041658 0.46785789 0.91512343 0.47217620 0.64395213 0.84791791 0.65519680 0.63918800 0.60569933 0.50149230 0.67859004 0.74564482 0.44682296 0.76256861 0.66476199 0.31612843 0.64524491 0.57636859 0.37243025 0.38438519 0.55355744 0.50340301 0.42644772 position of ions in cartesian coordinates (Angst): 4.20252390 5.59755312 6.24971220 11.30325750 5.83782276 6.59678388 9.02176095 5.32857156 5.00067156 5.23324620 6.97629780 6.49553688 2.47503285 5.72476056 5.96102208 4.87769820 3.97574400 6.30990012 10.71093330 5.62921488 4.96168392 12.85064655 6.57257304 6.92341332 10.33558470 5.23127964 7.92312684 6.32827845 7.21144344 5.25865272 4.35534615 8.17124280 6.65301312 6.12150555 6.74663004 7.66613280 2.11130985 7.17092712 5.92857648 1.70770740 5.03718528 7.04251548 2.10984765 5.09276880 4.65625068 5.81124015 3.72909048 5.16951792 3.73791870 3.01442052 6.21449316 5.62178430 3.76286676 7.58659716 5.98166670 7.47075960 4.38873960 11.08397775 6.86397708 4.20431088 11.32758945 4.43369220 4.30758204 13.52155020 6.84499896 5.61429468 13.72685145 5.66611440 7.72742556 12.71876865 7.86236160 7.67025600 9.08548995 6.01790760 8.14308048 11.18467230 5.36187552 9.15082332 9.97142985 3.79354116 7.74293892 8.64552885 4.46916300 4.61262228 8.30336160 6.04083612 5.11737264 -------------------------------------------------------------------------------------------------------- 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 411355. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3188. 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 2433 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) : 0.4043827E+03 (-0.1590882E+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 = 1797.69400597 -Hartree energ DENC = -3311.43417719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.52472806 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.02007489 eigenvalues EBANDS = -342.04719945 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 404.38266404 eV energy without entropy = 404.40273893 energy(sigma->0) = 404.38935567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4175069E+03 (-0.3986966E+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 = 1797.69400597 -Hartree energ DENC = -3311.43417719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.52472806 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00289951 eigenvalues EBANDS = -759.57706056 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -13.12422266 eV energy without entropy = -13.12712217 energy(sigma->0) = -13.12518916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1270966E+03 (-0.1264481E+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 = 1797.69400597 -Hartree energ DENC = -3311.43417719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.52472806 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01475322 eigenvalues EBANDS = -886.68550986 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.22081826 eV energy without entropy = -140.23557148 energy(sigma->0) = -140.22573600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8759950E+01 (-0.8740683E+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 = 1797.69400597 -Hartree energ DENC = -3311.43417719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.52472806 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01940546 eigenvalues EBANDS = -895.45011176 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.98076791 eV energy without entropy = -149.00017337 energy(sigma->0) = -148.98723640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2415602E+00 (-0.2414450E+00) number of electron 63.9999987 magnetization augmentation part 1.0287144 magnetization Broyden mixing: rms(total) = 0.24761E+01 rms(broyden)= 0.24749E+01 rms(prec ) = 0.27899E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.69400597 -Hartree energ DENC = -3311.43417719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.52472806 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01971257 eigenvalues EBANDS = -895.69197909 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.22232813 eV energy without entropy = -149.24204070 energy(sigma->0) = -149.22889899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) : 0.1237489E+02 (-0.3732879E+01) number of electron 63.9999987 magnetization augmentation part 0.5846071 magnetization Broyden mixing: rms(total) = 0.13069E+01 rms(broyden)= 0.13067E+01 rms(prec ) = 0.13993E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2673 1.2673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.69400597 -Hartree energ DENC = -3424.86502641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.36377721 PAW double counting = 3163.21548256 -3064.51407617 entropy T*S EENTRO = 0.02606873 eigenvalues EBANDS = -776.41365800 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.84743468 eV energy without entropy = -136.87350341 energy(sigma->0) = -136.85612425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1453126E+01 (-0.4751971E+00) number of electron 63.9999987 magnetization augmentation part 0.4625446 magnetization Broyden mixing: rms(total) = 0.60035E+00 rms(broyden)= 0.60015E+00 rms(prec ) = 0.66271E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3264 1.2569 1.3959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.69400597 -Hartree energ DENC = -3468.99023483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.11956191 PAW double counting = 5296.07460178 -5197.85541219 entropy T*S EENTRO = 0.02259382 eigenvalues EBANDS = -734.10541626 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.39430837 eV energy without entropy = -135.41690219 energy(sigma->0) = -135.40183965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6288127E+00 (-0.9300920E-01) number of electron 63.9999987 magnetization augmentation part 0.4937131 magnetization Broyden mixing: rms(total) = 0.20930E+00 rms(broyden)= 0.20928E+00 rms(prec ) = 0.25006E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4847 2.2263 1.1139 1.1139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.69400597 -Hartree energ DENC = -3489.59854916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.97440203 PAW double counting = 6186.83760293 -6088.81843975 entropy T*S EENTRO = 0.01957833 eigenvalues EBANDS = -714.52008742 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.76549563 eV energy without entropy = -134.78507396 energy(sigma->0) = -134.77202174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1569157E+00 (-0.2867003E-01) number of electron 63.9999988 magnetization augmentation part 0.4990016 magnetization Broyden mixing: rms(total) = 0.59485E-01 rms(broyden)= 0.59438E-01 rms(prec ) = 0.95347E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3742 2.2101 1.1546 1.1546 0.9775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.69400597 -Hartree energ DENC = -3511.09915192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.47202009 PAW double counting = 6648.62862978 -6550.74699174 entropy T*S EENTRO = 0.01827912 eigenvalues EBANDS = -694.22136269 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60857995 eV energy without entropy = -134.62685908 energy(sigma->0) = -134.61467300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1983685E-01 (-0.4871487E-02) number of electron 63.9999988 magnetization augmentation part 0.4930721 magnetization Broyden mixing: rms(total) = 0.40307E-01 rms(broyden)= 0.40289E-01 rms(prec ) = 0.68673E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4617 2.0046 2.0046 0.9589 1.1703 1.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.69400597 -Hartree energ DENC = -3518.17084295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.74571974 PAW double counting = 6646.59150651 -6548.70258558 entropy T*S EENTRO = 0.01776397 eigenvalues EBANDS = -687.41030220 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58874310 eV energy without entropy = -134.60650708 energy(sigma->0) = -134.59466443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) : 0.9447361E-02 (-0.9842877E-03) number of electron 63.9999988 magnetization augmentation part 0.4925266 magnetization Broyden mixing: rms(total) = 0.16960E-01 rms(broyden)= 0.16954E-01 rms(prec ) = 0.42846E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5422 2.4968 2.4968 1.0045 1.0045 1.1253 1.1253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.69400597 -Hartree energ DENC = -3523.73396302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.89253925 PAW double counting = 6607.82356311 -6509.90083510 entropy T*S EENTRO = 0.01892297 eigenvalues EBANDS = -682.01952036 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57929574 eV energy without entropy = -134.59821871 energy(sigma->0) = -134.58560340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.5501870E-02 (-0.7811652E-03) number of electron 63.9999988 magnetization augmentation part 0.4924536 magnetization Broyden mixing: rms(total) = 0.12827E-01 rms(broyden)= 0.12825E-01 rms(prec ) = 0.27807E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6104 2.9841 2.5651 0.9580 1.2159 1.2159 1.1669 1.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.69400597 -Hartree energ DENC = -3530.26694810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.09738527 PAW double counting = 6595.43986259 -6497.49962819 entropy T*S EENTRO = 0.01879670 eigenvalues EBANDS = -675.70325956 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57379387 eV energy without entropy = -134.59259057 energy(sigma->0) = -134.58005944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.4689590E-02 (-0.6456479E-03) number of electron 63.9999988 magnetization augmentation part 0.4918434 magnetization Broyden mixing: rms(total) = 0.10404E-01 rms(broyden)= 0.10399E-01 rms(prec ) = 0.17511E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6927 3.6434 2.3220 2.3220 0.9590 1.0959 1.0959 1.0518 1.0518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.69400597 -Hartree energ DENC = -3534.46059860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15308873 PAW double counting = 6570.62310386 -6472.67021063 entropy T*S EENTRO = 0.01798443 eigenvalues EBANDS = -671.58184866 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57848346 eV energy without entropy = -134.59646790 energy(sigma->0) = -134.58447827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.6319670E-02 (-0.2448740E-03) number of electron 63.9999988 magnetization augmentation part 0.4925645 magnetization Broyden mixing: rms(total) = 0.50201E-02 rms(broyden)= 0.50170E-02 rms(prec ) = 0.90003E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8351 5.0454 2.6422 2.2448 1.2342 1.2342 0.9853 0.9853 1.0720 1.0720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.69400597 -Hartree energ DENC = -3536.73077652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18858855 PAW double counting = 6575.72923925 -6477.77670367 entropy T*S EENTRO = 0.01848117 eigenvalues EBANDS = -669.35362932 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58480313 eV energy without entropy = -134.60328430 energy(sigma->0) = -134.59096352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.4406779E-02 (-0.1118112E-03) number of electron 63.9999988 magnetization augmentation part 0.4929507 magnetization Broyden mixing: rms(total) = 0.46614E-02 rms(broyden)= 0.46590E-02 rms(prec ) = 0.69761E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7767 5.4772 2.5909 2.2639 1.2143 1.2143 1.0220 1.0220 0.9659 0.9986 0.9986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.69400597 -Hartree energ DENC = -3537.52251078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18146524 PAW double counting = 6571.62146880 -6473.66834908 entropy T*S EENTRO = 0.01871633 eigenvalues EBANDS = -668.55999782 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58920991 eV energy without entropy = -134.60792624 energy(sigma->0) = -134.59544869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3177800E-02 (-0.2830829E-04) number of electron 63.9999988 magnetization augmentation part 0.4927150 magnetization Broyden mixing: rms(total) = 0.23753E-02 rms(broyden)= 0.23746E-02 rms(prec ) = 0.44296E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9549 6.5472 3.0191 2.3094 2.1088 1.2634 1.2634 1.0513 1.0513 0.9190 0.9190 1.0520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.69400597 -Hartree energ DENC = -3537.64016266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17509246 PAW double counting = 6575.70914244 -6477.75656346 entropy T*S EENTRO = 0.01851486 eigenvalues EBANDS = -668.43840875 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59238771 eV energy without entropy = -134.61090257 energy(sigma->0) = -134.59855933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.4249697E-02 (-0.5535126E-04) number of electron 63.9999988 magnetization augmentation part 0.4924906 magnetization Broyden mixing: rms(total) = 0.18674E-02 rms(broyden)= 0.18666E-02 rms(prec ) = 0.27146E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9794 7.1842 3.4741 2.3497 2.3497 1.0155 1.0155 1.1874 1.1874 1.0364 0.9359 1.0086 1.0086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.69400597 -Hartree energ DENC = -3537.81062282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16391089 PAW double counting = 6580.40378351 -6482.45228208 entropy T*S EENTRO = 0.01843514 eigenvalues EBANDS = -668.25985946 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59663741 eV energy without entropy = -134.61507255 energy(sigma->0) = -134.60278245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.9943170E-03 (-0.6407929E-05) number of electron 63.9999988 magnetization augmentation part 0.4923303 magnetization Broyden mixing: rms(total) = 0.16243E-02 rms(broyden)= 0.16240E-02 rms(prec ) = 0.21802E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0142 7.7117 3.5278 2.3680 2.3680 1.0714 1.0714 1.3734 1.3734 1.2513 1.2513 0.9488 0.9488 0.9200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.69400597 -Hartree energ DENC = -3537.88228671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16373669 PAW double counting = 6579.97926094 -6482.02826312 entropy T*S EENTRO = 0.01849982 eigenvalues EBANDS = -668.18857675 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59763173 eV energy without entropy = -134.61613154 energy(sigma->0) = -134.60379833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 497 total energy-change (2. order) :-0.9114176E-03 (-0.1116785E-04) number of electron 63.9999988 magnetization augmentation part 0.4924292 magnetization Broyden mixing: rms(total) = 0.10707E-02 rms(broyden)= 0.10699E-02 rms(prec ) = 0.13767E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0649 8.0472 4.2721 2.5567 2.5567 1.9263 1.0527 1.0527 1.1938 1.1938 1.1735 0.9406 0.9406 1.0007 1.0007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.69400597 -Hartree energ DENC = -3537.88597894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16272914 PAW double counting = 6576.48437390 -6478.53280673 entropy T*S EENTRO = 0.01858109 eigenvalues EBANDS = -668.18543901 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59854314 eV energy without entropy = -134.61712424 energy(sigma->0) = -134.60473684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 400 total energy-change (2. order) :-0.3236568E-03 (-0.2253999E-05) number of electron 63.9999988 magnetization augmentation part 0.4925098 magnetization Broyden mixing: rms(total) = 0.90856E-03 rms(broyden)= 0.90840E-03 rms(prec ) = 0.10576E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0468 8.0976 4.7541 2.7358 2.4330 1.9516 1.1194 1.1194 1.2464 1.2464 1.1471 1.1471 0.9396 0.9396 0.9515 0.8734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.69400597 -Hartree energ DENC = -3537.87985721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16210006 PAW double counting = 6576.21429695 -6478.26238510 entropy T*S EENTRO = 0.01854037 eigenvalues EBANDS = -668.19155928 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59886680 eV energy without entropy = -134.61740717 energy(sigma->0) = -134.60504692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 368 total energy-change (2. order) :-0.8550058E-04 (-0.1276111E-05) number of electron 63.9999988 magnetization augmentation part 0.4925274 magnetization Broyden mixing: rms(total) = 0.40006E-03 rms(broyden)= 0.39953E-03 rms(prec ) = 0.49868E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0749 8.3555 5.2493 2.8147 2.4120 1.6774 1.6774 1.5615 1.1099 1.1099 1.1026 1.1026 0.9185 0.9876 0.9876 1.0657 1.0657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.69400597 -Hartree energ DENC = -3537.88523829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16232615 PAW double counting = 6576.64515511 -6478.69314611 entropy T*S EENTRO = 0.01850990 eigenvalues EBANDS = -668.18655647 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59895230 eV energy without entropy = -134.61746220 energy(sigma->0) = -134.60512227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7378626E-04 (-0.4737723E-06) number of electron 63.9999988 magnetization augmentation part 0.4924764 magnetization Broyden mixing: rms(total) = 0.22215E-03 rms(broyden)= 0.22201E-03 rms(prec ) = 0.28262E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0835 8.7115 5.6496 3.0765 2.4904 1.9798 1.6441 1.1492 1.1492 1.0878 1.0878 1.1902 1.1902 1.1327 1.1327 0.9464 0.9004 0.9004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.69400597 -Hartree energ DENC = -3537.89676583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16274697 PAW double counting = 6577.17528558 -6479.22347598 entropy T*S EENTRO = 0.01850335 eigenvalues EBANDS = -668.17531759 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59902609 eV energy without entropy = -134.61752944 energy(sigma->0) = -134.60519387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3008358E-04 (-0.2366079E-06) number of electron 63.9999988 magnetization augmentation part 0.4924359 magnetization Broyden mixing: rms(total) = 0.20602E-03 rms(broyden)= 0.20594E-03 rms(prec ) = 0.24391E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0742 8.6973 5.8844 3.1714 2.5433 2.1979 1.3827 1.3827 1.1098 1.1098 1.2544 1.2544 1.2883 1.2883 0.9723 0.9723 0.9380 0.9438 0.9438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.69400597 -Hartree energ DENC = -3537.90133217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16285394 PAW double counting = 6577.09703177 -6479.14523737 entropy T*S EENTRO = 0.01850960 eigenvalues EBANDS = -668.17087934 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59905617 eV energy without entropy = -134.61756577 energy(sigma->0) = -134.60522604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1298274E-04 (-0.1322671E-06) number of electron 63.9999988 magnetization augmentation part 0.4924554 magnetization Broyden mixing: rms(total) = 0.93467E-04 rms(broyden)= 0.93356E-04 rms(prec ) = 0.11835E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1395 8.9578 6.3926 3.5536 2.7600 2.4672 1.7088 1.4459 1.4459 1.1153 1.1153 1.1778 1.1778 1.2114 1.2114 1.2599 0.9197 0.9197 0.9049 0.9049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.69400597 -Hartree energ DENC = -3537.89335829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16241122 PAW double counting = 6576.87485815 -6478.92296840 entropy T*S EENTRO = 0.01852313 eigenvalues EBANDS = -668.17853237 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59906915 eV energy without entropy = -134.61759228 energy(sigma->0) = -134.60524353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 320 total energy-change (2. order) :-0.1341021E-04 (-0.1431989E-06) number of electron 63.9999988 magnetization augmentation part 0.4924842 magnetization Broyden mixing: rms(total) = 0.14348E-03 rms(broyden)= 0.14343E-03 rms(prec ) = 0.16195E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1132 9.1443 6.5281 3.9601 2.7440 2.4063 1.1797 1.1797 1.6329 1.5663 1.5663 1.1002 1.1002 1.1696 1.1696 1.0349 0.9367 0.9604 0.9604 0.9616 0.9616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.69400597 -Hartree energ DENC = -3537.89497551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16237309 PAW double counting = 6577.02668584 -6479.07482480 entropy T*S EENTRO = 0.01852267 eigenvalues EBANDS = -668.17686125 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59908256 eV energy without entropy = -134.61760523 energy(sigma->0) = -134.60525679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.1280402E-05 (-0.2823557E-07) number of electron 63.9999988 magnetization augmentation part 0.4924842 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1797.69400597 -Hartree energ DENC = -3537.89840513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16251880 PAW double counting = 6577.07717143 -6479.12536874 entropy T*S EENTRO = 0.01852123 eigenvalues EBANDS = -668.17351883 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59908384 eV energy without entropy = -134.61760507 energy(sigma->0) = -134.60525759 -------------------------------------------------------------------------------------------------------- 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 -72.4245 2 -71.8759 3 -72.0450 4 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0.63596 0.35429 augment -20.33768 -20.05660 -20.90241 0.07209 0.22328 -0.27229 Kinetic 772.73611 789.72844 791.89448 -5.20336 -1.26715 -5.21524 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.5511726 -3.3594615 -3.3549674 0.0562922 -0.0062484 -0.0206585 in kB -2.6340779 -2.4918764 -2.4885429 0.0417547 -0.0046348 -0.0153234 external PRESSURE = -2.5381657 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 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----------------------------------------------------------------------------------- 4.20252 5.59755 6.24971 0.000174 0.006760 0.011661 11.30326 5.83782 6.59678 0.000590 0.001066 0.006306 9.02176 5.32857 5.00067 0.065951 -0.039378 -0.012264 5.23325 6.97630 6.49554 0.003522 -0.006878 -0.003072 2.47503 5.72476 5.96102 0.004938 0.005691 -0.000241 4.87770 3.97574 6.30990 0.001704 0.003671 -0.003599 10.71093 5.62921 4.96168 -0.031652 -0.001809 0.008962 12.85065 6.57257 6.92341 -0.004446 -0.000145 -0.003423 10.33558 5.23128 7.92313 -0.002491 0.003844 -0.004810 6.32828 7.21144 5.25865 0.029535 -0.017077 -0.023374 4.35535 8.17124 6.65301 0.001951 -0.009968 0.009847 6.12151 6.74663 7.66613 -0.006945 -0.001147 -0.007532 2.11131 7.17093 5.92858 -0.000025 0.003104 -0.007109 1.70771 5.03719 7.04252 0.000792 0.006532 -0.011465 2.10985 5.09277 4.65625 -0.000310 -0.000029 0.007176 5.81124 3.72909 5.16952 -0.000331 -0.007852 -0.002050 3.73792 3.01442 6.21449 0.009886 0.002900 0.009093 5.62178 3.76287 7.58660 -0.003038 -0.000796 -0.008646 5.98167 7.47076 4.38874 0.009940 -0.007364 0.029608 11.08398 6.86398 4.20431 0.002247 -0.005913 0.002771 11.32759 4.43369 4.30758 -0.010928 0.007758 -0.000297 13.52155 6.84500 5.61429 -0.001141 0.001681 0.002861 13.72685 5.66611 7.72743 -0.006892 0.001507 -0.005907 12.71877 7.86236 7.67026 -0.001073 -0.006550 -0.001317 9.08549 6.01791 8.14308 0.000099 -0.001775 -0.003577 11.18467 5.36188 9.15082 -0.005004 -0.001574 -0.005479 9.97143 3.79354 7.74294 0.004173 0.004710 0.004362 8.64553 4.46916 4.61262 -0.012685 0.013035 0.005634 8.30336 6.04084 5.11737 -0.048540 0.045998 0.005880 ----------------------------------------------------------------------------------- total drift: 0.017335 0.007022 -0.002454 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5990838433 eV energy without entropy= -134.6176050725 energy(sigma->0) = -134.60525759 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.251 0.013 3.220 4 0.681 0.969 0.261 1.910 5 0.693 0.987 0.166 1.847 6 0.693 0.992 0.164 1.848 7 0.678 0.981 0.240 1.900 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 0.158 0.004 0.000 0.162 -------------------------------------------------- tot 11.14 15.52 1.21 27.87 total amount of memory used by VASP MPI-rank0 411355. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3188. 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): 149.179 User time (sec): 147.571 System time (sec): 1.608 Elapsed time (sec): 149.469 Maximum memory used (kb): 1194908. Average memory used (kb): N/A Minor page faults: 170861 Major page faults: 0 Voluntary context switches: 3211