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 21:41:06 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 0.286 0.462 0.520- 4 1.74 5 1.76 6 1.76 2 0.748 0.491 0.550- 8 1.74 9 1.75 7 1.75 3 0.596 0.448 0.417- 28 1.02 29 1.02 7 1.71 4 0.355 0.577 0.541- 12 1.49 11 1.49 10 1.67 1 1.74 5 0.171 0.473 0.496- 13 1.49 14 1.49 15 1.49 1 1.76 6 0.331 0.327 0.525- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.708 0.473 0.414- 21 1.50 20 1.50 3 1.71 2 1.75 8 0.851 0.552 0.577- 23 1.50 22 1.50 24 1.50 2 1.74 9 0.684 0.440 0.661- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.428 0.597 0.438- 19 0.97 4 1.67 11 0.296 0.677 0.554- 4 1.49 12 0.414 0.558 0.638- 4 1.49 13 0.147 0.593 0.494- 5 1.49 14 0.120 0.415 0.586- 5 1.49 15 0.147 0.420 0.387- 5 1.49 16 0.393 0.306 0.430- 6 1.49 17 0.255 0.247 0.517- 6 1.49 18 0.381 0.309 0.632- 6 1.49 19 0.405 0.618 0.365- 10 0.97 20 0.733 0.576 0.351- 7 1.50 21 0.750 0.374 0.359- 7 1.50 22 0.896 0.575 0.468- 8 1.50 23 0.910 0.476 0.644- 8 1.50 24 0.842 0.659 0.640- 8 1.50 25 0.600 0.506 0.679- 9 1.49 26 0.740 0.451 0.763- 9 1.50 27 0.659 0.320 0.646- 9 1.49 28 0.571 0.377 0.385- 3 1.02 29 0.548 0.508 0.427- 3 1.02 LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.286110860 0.462089570 0.520267300 0.748027070 0.490589650 0.550252130 0.596070830 0.448071500 0.417206130 0.354725460 0.576930620 0.540899200 0.170898230 0.472659780 0.496204910 0.331122020 0.326905870 0.525323190 0.708474360 0.473147960 0.413945690 0.851170950 0.551831090 0.577437760 0.683511710 0.440033170 0.660727460 0.427758640 0.596664520 0.437650370 0.296299070 0.676541630 0.553873500 0.414031310 0.557832540 0.638297500 0.146690130 0.593178860 0.493516840 0.119781770 0.415374070 0.586344450 0.146592920 0.420001300 0.387495190 0.393343420 0.306364780 0.430262200 0.255129670 0.246815650 0.517346690 0.380716300 0.309178480 0.631681650 0.404709880 0.618180790 0.365182470 0.733402240 0.576101890 0.350852700 0.749659110 0.373584900 0.359452450 0.895901330 0.574521380 0.468355740 0.909594090 0.476275650 0.644446690 0.842386280 0.659295470 0.639684940 0.600167900 0.505590750 0.679090850 0.740108350 0.450922470 0.763064290 0.659224820 0.320229200 0.645744420 0.570851550 0.376514730 0.384875130 0.547973660 0.507540080 0.426938730 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) 0.28611086 0.46208957 0.52026730 0.74802707 0.49058965 0.55025213 0.59607083 0.44807150 0.41720613 0.35472546 0.57693062 0.54089920 0.17089823 0.47265978 0.49620491 0.33112202 0.32690587 0.52532319 0.70847436 0.47314796 0.41394569 0.85117095 0.55183109 0.57743776 0.68351171 0.44003317 0.66072746 0.42775864 0.59666452 0.43765037 0.29629907 0.67654163 0.55387350 0.41403131 0.55783254 0.63829750 0.14669013 0.59317886 0.49351684 0.11978177 0.41537407 0.58634445 0.14659292 0.42000130 0.38749519 0.39334342 0.30636478 0.43026220 0.25512967 0.24681565 0.51734669 0.38071630 0.30917848 0.63168165 0.40470988 0.61818079 0.36518247 0.73340224 0.57610189 0.35085270 0.74965911 0.37358490 0.35945245 0.89590133 0.57452138 0.46835574 0.90959409 0.47627565 0.64444669 0.84238628 0.65929547 0.63968494 0.60016790 0.50559075 0.67909085 0.74010835 0.45092247 0.76306429 0.65922482 0.32022920 0.64574442 0.57085155 0.37651473 0.38487513 0.54797366 0.50754008 0.42693873 position of ions in cartesian coordinates (Angst): 4.29166290 5.54507484 6.24320760 11.22040605 5.88707580 6.60302556 8.94106245 5.37685800 5.00647356 5.32088190 6.92316744 6.49079040 2.56347345 5.67191736 5.95445892 4.96683030 3.92287044 6.30387828 10.62711540 5.67777552 4.96734828 12.76756425 6.62197308 6.92925312 10.25267565 5.28039804 7.92872952 6.41637960 7.15997424 5.25180444 4.44448605 8.11849956 6.64648200 6.21046965 6.69399048 7.65957000 2.20035195 7.11814632 5.92220208 1.79672655 4.98448884 7.03613340 2.19889380 5.04001560 4.64994228 5.90015130 3.67637736 5.16314640 3.82694505 2.96178780 6.20816028 5.71074450 3.71014176 7.58017980 6.07064820 7.41816948 4.38218964 11.00103360 6.91322268 4.21023240 11.24488665 4.48301880 4.31342940 13.43851995 6.89425656 5.62026888 13.64391135 5.71530780 7.73336028 12.63579420 7.91154564 7.67621928 9.00251850 6.06708900 8.14909020 11.10162525 5.41106964 9.15677148 9.88837230 3.84275040 7.74893304 8.56277325 4.51817676 4.61850156 8.21960490 6.09048096 5.12326476 -------------------------------------------------------------------------------------------------------- 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 411354. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3187. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2430 Maximum index for augmentation-charges 4333 (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) : 0.4050859E+03 (-0.1590432E+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 = 1839.98286414 -Hartree energ DENC = -3353.50416986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.58957960 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.03023482 eigenvalues EBANDS = -341.61752048 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 405.08590014 eV energy without entropy = 405.11613495 energy(sigma->0) = 405.09597841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4175621E+03 (-0.3985849E+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 = 1839.98286414 -Hartree energ DENC = -3353.50416986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.58957960 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00439558 eigenvalues EBANDS = -759.21425882 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -12.47620781 eV energy without entropy = -12.48060339 energy(sigma->0) = -12.47767300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1278924E+03 (-0.1272299E+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 = 1839.98286414 -Hartree energ DENC = -3353.50416986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.58957960 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01525878 eigenvalues EBANDS = -887.11755238 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.36863817 eV energy without entropy = -140.38389694 energy(sigma->0) = -140.37372443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8601490E+01 (-0.8582073E+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 = 1839.98286414 -Hartree energ DENC = -3353.50416986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.58957960 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01905001 eigenvalues EBANDS = -895.72283331 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.97012787 eV energy without entropy = -148.98917788 energy(sigma->0) = -148.97647787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2347909E+00 (-0.2346656E+00) number of electron 63.9999993 magnetization augmentation part 1.0279069 magnetization Broyden mixing: rms(total) = 0.24751E+01 rms(broyden)= 0.24739E+01 rms(prec ) = 0.27886E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98286414 -Hartree energ DENC = -3353.50416986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.58957960 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01928604 eigenvalues EBANDS = -895.95786020 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.20491872 eV energy without entropy = -149.22420476 energy(sigma->0) = -149.21134740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.1234392E+02 (-0.3704685E+01) number of electron 63.9999998 magnetization augmentation part 0.5853238 magnetization Broyden mixing: rms(total) = 0.13063E+01 rms(broyden)= 0.13061E+01 rms(prec ) = 0.13988E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2692 1.2692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98286414 -Hartree energ DENC = -3466.67791213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.40724577 PAW double counting = 3163.15215654 -3064.44966683 entropy T*S EENTRO = 0.02443639 eigenvalues EBANDS = -776.94611472 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.86099940 eV energy without entropy = -136.88543580 energy(sigma->0) = -136.86914487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1460445E+01 (-0.4724266E+00) number of electron 63.9999998 magnetization augmentation part 0.4630371 magnetization Broyden mixing: rms(total) = 0.59952E+00 rms(broyden)= 0.59932E+00 rms(prec ) = 0.66201E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3283 1.2563 1.4004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98286414 -Hartree energ DENC = -3510.90665567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.16753842 PAW double counting = 5299.69819282 -5201.48119679 entropy T*S EENTRO = 0.02156787 eigenvalues EBANDS = -734.52885618 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.40055396 eV energy without entropy = -135.42212183 energy(sigma->0) = -135.40774325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6298414E+00 (-0.9230698E-01) number of electron 63.9999998 magnetization augmentation part 0.4940412 magnetization Broyden mixing: rms(total) = 0.20708E+00 rms(broyden)= 0.20706E+00 rms(prec ) = 0.24825E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4865 2.2265 1.1166 1.1166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98286414 -Hartree energ DENC = -3531.63132694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.02363029 PAW double counting = 6193.06379634 -6095.04779257 entropy T*S EENTRO = 0.01940597 eigenvalues EBANDS = -714.82728119 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.77071252 eV energy without entropy = -134.79011849 energy(sigma->0) = -134.77718118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1583463E+00 (-0.2795261E-01) number of electron 63.9999998 magnetization augmentation part 0.4991022 magnetization Broyden mixing: rms(total) = 0.58819E-01 rms(broyden)= 0.58773E-01 rms(prec ) = 0.95089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3826 2.2082 1.1618 1.1618 0.9985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98286414 -Hartree energ DENC = -3553.28021396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.52141377 PAW double counting = 6650.18963484 -6552.31073262 entropy T*S EENTRO = 0.01865188 eigenvalues EBANDS = -694.37997565 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.61236617 eV energy without entropy = -134.63101805 energy(sigma->0) = -134.61858347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.2060074E-01 (-0.5021551E-02) number of electron 63.9999998 magnetization augmentation part 0.4928581 magnetization Broyden mixing: rms(total) = 0.39987E-01 rms(broyden)= 0.39970E-01 rms(prec ) = 0.68101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4963 2.0817 2.0817 0.9632 1.1776 1.1776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98286414 -Hartree energ DENC = -3560.71892704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.80453694 PAW double counting = 6646.22717211 -6548.33987559 entropy T*S EENTRO = 0.01827236 eigenvalues EBANDS = -687.21179978 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59176543 eV energy without entropy = -134.61003780 energy(sigma->0) = -134.59785622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.9645780E-02 (-0.9818156E-03) number of electron 63.9999998 magnetization augmentation part 0.4928301 magnetization Broyden mixing: rms(total) = 0.16215E-01 rms(broyden)= 0.16210E-01 rms(prec ) = 0.41563E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5417 2.4873 2.4873 1.0077 1.0077 1.1301 1.1301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98286414 -Hartree energ DENC = -3566.41068218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.94993054 PAW double counting = 6605.38992019 -6507.46692629 entropy T*S EENTRO = 0.01902729 eigenvalues EBANDS = -681.69224478 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58211965 eV energy without entropy = -134.60114694 energy(sigma->0) = -134.58846208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.4793473E-02 (-0.7473402E-03) number of electron 63.9999998 magnetization augmentation part 0.4927735 magnetization Broyden mixing: rms(total) = 0.13040E-01 rms(broyden)= 0.13038E-01 rms(prec ) = 0.27960E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6138 3.0261 2.5391 0.9515 1.2120 1.2120 1.1778 1.1778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98286414 -Hartree energ DENC = -3572.47497379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.13969682 PAW double counting = 6597.04186156 -6499.10420343 entropy T*S EENTRO = 0.01897297 eigenvalues EBANDS = -675.82753589 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57732618 eV energy without entropy = -134.59629915 energy(sigma->0) = -134.58365050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.4564552E-02 (-0.6384363E-03) number of electron 63.9999998 magnetization augmentation part 0.4919696 magnetization Broyden mixing: rms(total) = 0.10760E-01 rms(broyden)= 0.10755E-01 rms(prec ) = 0.17867E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7226 3.7856 2.3733 2.3733 0.9679 1.1172 1.1172 1.0232 1.0232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98286414 -Hartree energ DENC = -3576.70905175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19824632 PAW double counting = 6573.29541421 -6475.34452416 entropy T*S EENTRO = 0.01835606 eigenvalues EBANDS = -671.66918698 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58189073 eV energy without entropy = -134.60024679 energy(sigma->0) = -134.58800942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.6287512E-02 (-0.2732452E-03) number of electron 63.9999998 magnetization augmentation part 0.4927169 magnetization Broyden mixing: rms(total) = 0.57292E-02 rms(broyden)= 0.57255E-02 rms(prec ) = 0.94568E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7748 4.7539 2.4400 2.4295 1.0399 1.0399 1.1973 1.1973 0.9152 0.9604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98286414 -Hartree energ DENC = -3579.09756999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.23551430 PAW double counting = 6577.22044016 -6479.26928586 entropy T*S EENTRO = 0.01874993 eigenvalues EBANDS = -669.32488237 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58817825 eV energy without entropy = -134.60692817 energy(sigma->0) = -134.59442822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3840314E-02 (-0.1312966E-03) number of electron 63.9999998 magnetization augmentation part 0.4933442 magnetization Broyden mixing: rms(total) = 0.52559E-02 rms(broyden)= 0.52522E-02 rms(prec ) = 0.77153E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7656 5.3146 2.4836 2.3426 1.1962 1.1962 1.0964 1.0964 0.9675 0.9813 0.9813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98286414 -Hartree energ DENC = -3579.66242864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.22884320 PAW double counting = 6574.64537102 -6476.69459832 entropy T*S EENTRO = 0.01889646 eigenvalues EBANDS = -668.75695784 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59201856 eV energy without entropy = -134.61091502 energy(sigma->0) = -134.59831738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3951545E-02 (-0.3998075E-04) number of electron 63.9999998 magnetization augmentation part 0.4930513 magnetization Broyden mixing: rms(total) = 0.24943E-02 rms(broyden)= 0.24929E-02 rms(prec ) = 0.45542E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8653 6.0971 2.9064 2.1612 1.9315 1.2226 1.2226 1.0959 0.9447 0.9447 0.9959 0.9959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98286414 -Hartree energ DENC = -3579.82084073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.21687068 PAW double counting = 6578.09515418 -6480.14455213 entropy T*S EENTRO = 0.01872905 eigenvalues EBANDS = -668.59018673 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59597010 eV energy without entropy = -134.61469915 energy(sigma->0) = -134.60221312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3338671E-02 (-0.2876347E-04) number of electron 63.9999998 magnetization augmentation part 0.4928153 magnetization Broyden mixing: rms(total) = 0.14844E-02 rms(broyden)= 0.14839E-02 rms(prec ) = 0.27328E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9614 7.0819 3.2275 2.2954 2.2954 1.1990 1.1990 1.1874 1.1874 0.9527 0.9527 0.9791 0.9791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98286414 -Hartree energ DENC = -3579.98513395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20785998 PAW double counting = 6580.46163586 -6482.51203824 entropy T*S EENTRO = 0.01877685 eigenvalues EBANDS = -668.41926485 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59930877 eV energy without entropy = -134.61808562 energy(sigma->0) = -134.60556772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1756921E-02 (-0.1545990E-04) number of electron 63.9999998 magnetization augmentation part 0.4926082 magnetization Broyden mixing: rms(total) = 0.12554E-02 rms(broyden)= 0.12550E-02 rms(prec ) = 0.19262E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9776 7.4508 3.5952 2.3466 2.3466 1.3970 1.3970 0.9918 0.9918 1.1570 1.1570 1.0114 0.9333 0.9333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98286414 -Hartree energ DENC = -3580.11131394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20809019 PAW double counting = 6581.30525912 -6483.35627798 entropy T*S EENTRO = 0.01876256 eigenvalues EBANDS = -668.29444123 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60106570 eV energy without entropy = -134.61982826 energy(sigma->0) = -134.60731988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.8939391E-03 (-0.5837113E-05) number of electron 63.9999998 magnetization augmentation part 0.4927429 magnetization Broyden mixing: rms(total) = 0.55215E-03 rms(broyden)= 0.55156E-03 rms(prec ) = 0.97702E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0707 8.1901 4.3492 2.6710 2.3526 1.5569 1.5569 0.9820 0.9820 1.1272 1.1272 1.1719 1.0542 0.9655 0.9033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98286414 -Hartree energ DENC = -3580.08135520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20468436 PAW double counting = 6579.04701780 -6481.09748389 entropy T*S EENTRO = 0.01875086 eigenvalues EBANDS = -668.32242915 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60195964 eV energy without entropy = -134.62071050 energy(sigma->0) = -134.60820992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 393 total energy-change (2. order) :-0.4394464E-03 (-0.3407777E-05) number of electron 63.9999998 magnetization augmentation part 0.4927908 magnetization Broyden mixing: rms(total) = 0.54720E-03 rms(broyden)= 0.54699E-03 rms(prec ) = 0.71791E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1116 8.3304 5.0257 2.8903 2.5311 2.0941 0.9909 0.9909 1.2874 1.2874 1.1603 1.1603 1.0815 0.9342 0.9551 0.9551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98286414 -Hartree energ DENC = -3580.10664387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20563215 PAW double counting = 6578.42577171 -6480.47617114 entropy T*S EENTRO = 0.01876613 eigenvalues EBANDS = -668.29860964 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60239908 eV energy without entropy = -134.62116521 energy(sigma->0) = -134.60865446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1587055E-03 (-0.7741211E-06) number of electron 63.9999998 magnetization augmentation part 0.4927672 magnetization Broyden mixing: rms(total) = 0.40315E-03 rms(broyden)= 0.40302E-03 rms(prec ) = 0.48530E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1572 8.6062 5.5833 3.1391 2.5105 2.2705 1.4835 1.4835 0.9801 0.9801 1.3564 1.1090 1.1090 1.0187 1.0187 0.9332 0.9332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98286414 -Hartree energ DENC = -3580.11601183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20612061 PAW double counting = 6578.27664997 -6480.32688274 entropy T*S EENTRO = 0.01877776 eigenvalues EBANDS = -668.29006713 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60255779 eV energy without entropy = -134.62133555 energy(sigma->0) = -134.60881704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 337 total energy-change (2. order) :-0.6536160E-04 (-0.1014078E-05) number of electron 63.9999998 magnetization augmentation part 0.4927576 magnetization Broyden mixing: rms(total) = 0.37289E-03 rms(broyden)= 0.37270E-03 rms(prec ) = 0.43065E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1047 8.6241 5.8162 3.1432 2.3536 2.3536 2.1683 0.9839 0.9839 1.2195 1.2195 1.0799 1.0799 1.1674 0.9454 0.9570 0.9570 0.7284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98286414 -Hartree energ DENC = -3580.12208498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20621976 PAW double counting = 6579.09545526 -6481.14569703 entropy T*S EENTRO = 0.01876351 eigenvalues EBANDS = -668.28413525 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60262315 eV energy without entropy = -134.62138666 energy(sigma->0) = -134.60887765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.9485880E-05 (-0.2504439E-06) number of electron 63.9999998 magnetization augmentation part 0.4927576 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.98286414 -Hartree energ DENC = -3580.12484176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20626125 PAW double counting = 6579.25072967 -6481.30106603 entropy T*S EENTRO = 0.01875494 eigenvalues EBANDS = -668.28132629 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60263263 eV energy without entropy = -134.62138757 energy(sigma->0) = -134.60888428 -------------------------------------------------------------------------------------------------------- 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 -72.4503 2 -71.8434 3 -71.9741 4 -93.3814 5 -93.0130 6 -93.0952 7 -92.6304 8 -92.6112 9 -92.5468 10 -80.3312 11 -40.2464 12 -40.1649 13 -40.2333 14 -40.0885 15 -40.1013 16 -40.2159 17 -40.3436 18 -40.2244 19 -44.6395 20 -39.5725 21 -39.5804 22 -39.8644 23 -39.7578 24 -39.7359 25 -39.6539 26 -39.7167 27 -39.7065 28 -42.7364 29 -42.3914 E-fermi : -4.9789 XC(G=0): -1.8628 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.6873 2.00000 2 -20.2037 2.00000 3 -20.1853 2.00000 4 -19.4770 2.00000 5 -13.6611 2.00000 6 -13.0637 2.00000 7 -12.6540 2.00000 8 -12.6077 2.00000 9 -12.2687 2.00000 10 -11.2778 2.00000 11 -11.0954 2.00000 12 -10.8017 2.00000 13 -9.4349 2.00000 14 -9.2519 2.00000 15 -9.1520 2.00000 16 -8.8235 2.00000 17 -8.7968 2.00000 18 -8.3328 2.00000 19 -8.2742 2.00000 20 -7.9356 2.00000 21 -7.8789 2.00000 22 -7.6814 2.00000 23 -7.4800 2.00000 24 -7.3373 2.00000 25 -7.2550 2.00000 26 -7.1661 2.00000 27 -7.0951 2.00000 28 -6.9871 2.00000 29 -6.9056 2.00000 30 -5.8901 2.00000 31 -5.3427 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----------------------------------------------------------------------------------- 4.29166 5.54507 6.24321 -0.014458 -0.005035 0.006611 11.22041 5.88708 6.60303 0.001171 0.000350 0.000454 8.94106 5.37686 5.00647 -0.014819 -0.005620 -0.004256 5.32088 6.92317 6.49079 -0.002109 0.001356 -0.005542 2.56347 5.67192 5.95446 -0.000063 0.002378 -0.004522 4.96683 3.92287 6.30388 0.002425 0.004944 -0.002037 10.62712 5.67778 4.96735 0.015438 0.000416 0.002168 12.76756 6.62197 6.92925 -0.001450 0.000371 -0.002872 10.25268 5.28040 7.92873 0.002824 0.001779 -0.004705 6.41638 7.15997 5.25180 -0.009031 0.008555 0.029870 4.44449 8.11850 6.64648 -0.001226 -0.002482 0.008486 6.21047 6.69399 7.65957 -0.001918 0.000188 -0.004883 2.20035 7.11815 5.92220 0.000855 0.002733 -0.007567 1.79673 4.98449 7.03613 0.000008 0.005273 -0.009125 2.19889 5.04002 4.64994 0.000718 -0.002910 0.003288 5.90015 3.67638 5.16315 -0.003025 -0.006127 -0.000918 3.82695 2.96179 6.20816 0.009606 0.005463 0.008990 5.71074 3.71014 7.58018 -0.000102 -0.001010 -0.004266 6.07065 7.41817 4.38219 -0.008940 0.008423 -0.010675 11.00103 6.91322 4.21023 0.002848 -0.011033 0.006788 11.24489 4.48302 4.31343 0.004299 0.006582 -0.003532 13.43852 6.89426 5.62027 0.000145 0.003464 0.003095 13.64391 5.71531 7.73336 -0.003391 0.002667 -0.005871 12.63579 7.91155 7.67622 0.001166 -0.004552 0.001630 9.00252 6.06709 8.14909 0.002979 -0.003733 -0.001118 11.10163 5.41107 9.15677 -0.006216 -0.002965 -0.005124 9.88837 3.84275 7.74893 0.002657 0.001755 0.005777 8.56277 4.51818 4.61850 0.007246 0.003766 0.005274 8.21960 6.09048 5.12326 0.012364 -0.014990 -0.005417 ----------------------------------------------------------------------------------- total drift: -0.008456 0.000743 -0.009983 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.6026326349 eV energy without entropy= -134.6213875723 energy(sigma->0) = -134.60888428 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.968 2.194 0.006 3.169 2 0.969 2.198 0.006 3.173 3 0.957 2.251 0.013 3.221 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 0.241 1.902 8 0.690 0.992 0.170 1.851 9 0.690 0.986 0.169 1.845 10 1.245 2.944 0.010 4.199 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 0.151 0.001 0.000 0.151 26 0.150 0.001 0.000 0.151 27 0.150 0.001 0.000 0.151 28 0.161 0.004 0.000 0.165 29 0.156 0.004 0.000 0.161 -------------------------------------------------- tot 11.14 15.52 1.21 27.87 total amount of memory used by VASP MPI-rank0 411354. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3187. 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): 141.697 User time (sec): 140.641 System time (sec): 1.056 Elapsed time (sec): 141.883 Maximum memory used (kb): 1195596. Average memory used (kb): N/A Minor page faults: 156472 Major page faults: 0 Voluntary context switches: 1958