vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.26 22:25:19 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 0.709 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 0.683 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 0.676 0.554- 4 1.49 12 0.414 0.558 0.638- 4 1.49 13 0.147 0.593 0.493- 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 0.518- 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 0.376 0.385- 3 1.02 29 0.548 0.507 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) 0.286047440 0.462047710 0.520369710 0.748006090 0.490608240 0.550246130 0.596091250 0.447985600 0.417168800 0.354663980 0.576928880 0.540933190 0.170914470 0.472665970 0.496112750 0.331184310 0.326950880 0.525302130 0.708533590 0.473114570 0.413979150 0.851112340 0.551882880 0.577388780 0.683485570 0.440078560 0.660677600 0.427647050 0.596906510 0.437817550 0.296256880 0.676497860 0.554082040 0.414044150 0.557776080 0.638237690 0.146734870 0.593255610 0.493329550 0.119755790 0.415433550 0.586213570 0.146631780 0.419891900 0.387485340 0.393338670 0.306234380 0.430213080 0.255268900 0.246825150 0.517527560 0.380801360 0.309147700 0.631635040 0.404672880 0.618261620 0.365248780 0.733444770 0.576013410 0.350934290 0.749738020 0.373671250 0.359361390 0.895880110 0.574639120 0.468366150 0.909532530 0.476315500 0.644349680 0.842359010 0.659279920 0.639750640 0.600150730 0.505567660 0.679057650 0.740012540 0.450902970 0.763019220 0.659229750 0.320237970 0.645840620 0.570890370 0.376399470 0.384901280 0.548004730 0.507447450 0.426871220 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) 0.28604744 0.46204771 0.52036971 0.74800609 0.49060824 0.55024613 0.59609125 0.44798560 0.41716880 0.35466398 0.57692888 0.54093319 0.17091447 0.47266597 0.49611275 0.33118431 0.32695088 0.52530213 0.70853359 0.47311457 0.41397915 0.85111234 0.55188288 0.57738878 0.68348557 0.44007856 0.66067760 0.42764705 0.59690651 0.43781755 0.29625688 0.67649786 0.55408204 0.41404415 0.55777608 0.63823769 0.14673487 0.59325561 0.49332955 0.11975579 0.41543355 0.58621357 0.14663178 0.41989190 0.38748534 0.39333867 0.30623438 0.43021308 0.25526890 0.24682515 0.51752756 0.38080136 0.30914770 0.63163504 0.40467288 0.61826162 0.36524878 0.73344477 0.57601341 0.35093429 0.74973802 0.37367125 0.35936139 0.89588011 0.57463912 0.46836615 0.90953253 0.47631550 0.64434968 0.84235901 0.65927992 0.63975064 0.60015073 0.50556766 0.67905765 0.74001254 0.45090297 0.76301922 0.65922975 0.32023797 0.64584062 0.57089037 0.37639947 0.38490128 0.54800473 0.50744745 0.42687122 position of ions in cartesian coordinates (Angst): 4.29071160 5.54457252 6.24443652 11.22009135 5.88729888 6.60295356 8.94136875 5.37582720 5.00602560 5.31995970 6.92314656 6.49119828 2.56371705 5.67199164 5.95335300 4.96776465 3.92341056 6.30362556 10.62800385 5.67737484 4.96774980 12.76668510 6.62259456 6.92866536 10.25228355 5.28094272 7.92813120 6.41470575 7.16287812 5.25381060 4.44385320 8.11797432 6.64898448 6.21066225 6.69331296 7.65885228 2.20102305 7.11906732 5.91995460 1.79633685 4.98520260 7.03456284 2.19947670 5.03870280 4.64982408 5.90008005 3.67481256 5.16255696 3.82903350 2.96190180 6.21033072 5.71202040 3.70977240 7.57962048 6.07009320 7.41913944 4.38298536 11.00167155 6.91216092 4.21121148 11.24607030 4.48405500 4.31233668 13.43820165 6.89566944 5.62039380 13.64298795 5.71578600 7.73219616 12.63538515 7.91135904 7.67700768 9.00226095 6.06681192 8.14869180 11.10018810 5.41083564 9.15623064 9.88844625 3.84285564 7.75008744 8.56335555 4.51679364 4.61881536 8.22007095 6.08936940 5.12245464 -------------------------------------------------------------------------------------------------------- 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 2431 Maximum index for augmentation-charges 4332 (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) : 0.4051827E+03 (-0.1590509E+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 = 1840.11841238 -Hartree energ DENC = -3353.47848089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.59759306 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.03011209 eigenvalues EBANDS = -341.69012990 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 405.18266411 eV energy without entropy = 405.21277620 energy(sigma->0) = 405.19270147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4176499E+03 (-0.3986607E+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 = 1840.11841238 -Hartree energ DENC = -3353.47848089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.59759306 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00444345 eigenvalues EBANDS = -759.37461468 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -12.46726513 eV energy without entropy = -12.47170857 energy(sigma->0) = -12.46874628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1279113E+03 (-0.1272493E+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 = 1840.11841238 -Hartree energ DENC = -3353.47848089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.59759306 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01530218 eigenvalues EBANDS = -887.29679870 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.37859042 eV energy without entropy = -140.39389260 energy(sigma->0) = -140.38369114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8599103E+01 (-0.8579676E+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 = 1840.11841238 -Hartree energ DENC = -3353.47848089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.59759306 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01917245 eigenvalues EBANDS = -895.89977152 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.97769297 eV energy without entropy = -148.99686542 energy(sigma->0) = -148.98408378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2345099E+00 (-0.2343870E+00) number of electron 63.9999998 magnetization augmentation part 1.0281142 magnetization Broyden mixing: rms(total) = 0.24762E+01 rms(broyden)= 0.24750E+01 rms(prec ) = 0.27896E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.11841238 -Hartree energ DENC = -3353.47848089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.59759306 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01941228 eigenvalues EBANDS = -896.13452123 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.21220284 eV energy without entropy = -149.23161512 energy(sigma->0) = -149.21867360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.1234836E+02 (-0.3704695E+01) number of electron 64.0000003 magnetization augmentation part 0.5855438 magnetization Broyden mixing: rms(total) = 0.13070E+01 rms(broyden)= 0.13068E+01 rms(prec ) = 0.13995E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2696 1.2696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.11841238 -Hartree energ DENC = -3466.66463504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.41778809 PAW double counting = 3164.84418111 -3066.14288893 entropy T*S EENTRO = 0.02406032 eigenvalues EBANDS = -777.10675074 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.86384139 eV energy without entropy = -136.88790170 energy(sigma->0) = -136.87186149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1463281E+01 (-0.4721146E+00) number of electron 64.0000003 magnetization augmentation part 0.4632487 magnetization Broyden mixing: rms(total) = 0.59955E+00 rms(broyden)= 0.59934E+00 rms(prec ) = 0.66202E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3286 1.2554 1.4018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.11841238 -Hartree energ DENC = -3510.91859580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.18114853 PAW double counting = 5304.45567109 -5206.24076126 entropy T*S EENTRO = 0.02154208 eigenvalues EBANDS = -734.66396880 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.40056036 eV energy without entropy = -135.42210244 energy(sigma->0) = -135.40774105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6298663E+00 (-0.9231875E-01) number of electron 64.0000002 magnetization augmentation part 0.4942567 magnetization Broyden mixing: rms(total) = 0.20699E+00 rms(broyden)= 0.20697E+00 rms(prec ) = 0.24813E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4867 2.2268 1.1166 1.1166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.11841238 -Hartree energ DENC = -3531.64953931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.03833035 PAW double counting = 6199.20947378 -6101.19587327 entropy T*S EENTRO = 0.01940650 eigenvalues EBANDS = -714.95689595 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.77069410 eV energy without entropy = -134.79010060 energy(sigma->0) = -134.77716293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1581297E+00 (-0.2793068E-01) number of electron 64.0000002 magnetization augmentation part 0.4993489 magnetization Broyden mixing: rms(total) = 0.58789E-01 rms(broyden)= 0.58743E-01 rms(prec ) = 0.95049E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3824 2.2082 1.1616 1.1616 0.9981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.11841238 -Hartree energ DENC = -3553.29319354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.53597213 PAW double counting = 6656.98304764 -6559.10662281 entropy T*S EENTRO = 0.01872478 eigenvalues EBANDS = -694.51489643 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.61256441 eV energy without entropy = -134.63128920 energy(sigma->0) = -134.61880601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.2057827E-01 (-0.4992136E-02) number of electron 64.0000002 magnetization augmentation part 0.4931092 magnetization Broyden mixing: rms(total) = 0.39963E-01 rms(broyden)= 0.39946E-01 rms(prec ) = 0.68069E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4980 2.0855 2.0855 0.9631 1.1779 1.1779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.11841238 -Hartree energ DENC = -3560.72630757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.81859743 PAW double counting = 6653.05191380 -6555.16706593 entropy T*S EENTRO = 0.01835894 eigenvalues EBANDS = -687.35188662 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59198614 eV energy without entropy = -134.61034508 energy(sigma->0) = -134.59810579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.9665552E-02 (-0.9813396E-03) number of electron 64.0000002 magnetization augmentation part 0.4930404 magnetization Broyden mixing: rms(total) = 0.16221E-01 rms(broyden)= 0.16216E-01 rms(prec ) = 0.41496E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5411 2.4872 2.4872 1.0058 1.0058 1.1304 1.1304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.11841238 -Hartree energ DENC = -3566.44926880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.96524512 PAW double counting = 6612.39270540 -6514.47217245 entropy T*S EENTRO = 0.01906627 eigenvalues EBANDS = -681.80229994 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58232059 eV energy without entropy = -134.60138685 energy(sigma->0) = -134.58867601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.4739040E-02 (-0.7361481E-03) number of electron 64.0000003 magnetization augmentation part 0.4929986 magnetization Broyden mixing: rms(total) = 0.13053E-01 rms(broyden)= 0.13051E-01 rms(prec ) = 0.27982E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6124 3.0186 2.5387 0.9515 1.2104 1.2104 1.1786 1.1786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.11841238 -Hartree energ DENC = -3572.46512707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15327663 PAW double counting = 6604.03696000 -6506.10182838 entropy T*S EENTRO = 0.01901712 eigenvalues EBANDS = -675.98428366 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57758155 eV energy without entropy = -134.59659867 energy(sigma->0) = -134.58392059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.4559511E-02 (-0.6262897E-03) number of electron 64.0000003 magnetization augmentation part 0.4922393 magnetization Broyden mixing: rms(total) = 0.10654E-01 rms(broyden)= 0.10649E-01 rms(prec ) = 0.17802E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7297 3.8261 2.3809 2.3809 0.9684 1.1199 1.1199 1.0205 1.0205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.11841238 -Hartree energ DENC = -3576.69725477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.21226096 PAW double counting = 6580.46288682 -6482.51458968 entropy T*S EENTRO = 0.01844604 eigenvalues EBANDS = -671.82829423 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58214106 eV energy without entropy = -134.60058710 energy(sigma->0) = -134.58828974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.6305694E-02 (-0.2741600E-03) number of electron 64.0000003 magnetization augmentation part 0.4929599 magnetization Broyden mixing: rms(total) = 0.57032E-02 rms(broyden)= 0.56996E-02 rms(prec ) = 0.93885E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7733 4.7541 2.4334 2.4334 1.0380 1.0380 1.1944 1.1944 0.9120 0.9617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.11841238 -Hartree energ DENC = -3579.13813519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.25038149 PAW double counting = 6584.12278299 -6486.17415399 entropy T*S EENTRO = 0.01882457 eigenvalues EBANDS = -669.43255044 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58844675 eV energy without entropy = -134.60727132 energy(sigma->0) = -134.59472161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3792337E-02 (-0.1265176E-03) number of electron 64.0000003 magnetization augmentation part 0.4936033 magnetization Broyden mixing: rms(total) = 0.52656E-02 rms(broyden)= 0.52619E-02 rms(prec ) = 0.77259E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7632 5.2991 2.4784 2.3454 1.1975 1.1975 0.9658 1.0951 1.0951 0.9789 0.9789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.11841238 -Hartree energ DENC = -3579.65923878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.24278259 PAW double counting = 6581.55279749 -6483.60452215 entropy T*S EENTRO = 0.01894917 eigenvalues EBANDS = -668.90741123 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59223909 eV energy without entropy = -134.61118826 energy(sigma->0) = -134.59855548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4030475E-02 (-0.4122612E-04) number of electron 64.0000003 magnetization augmentation part 0.4932852 magnetization Broyden mixing: rms(total) = 0.24719E-02 rms(broyden)= 0.24704E-02 rms(prec ) = 0.45299E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8597 6.0790 2.8951 2.1770 1.8826 1.2231 1.2231 1.0936 0.9496 0.9496 0.9922 0.9922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.11841238 -Hartree energ DENC = -3579.82615763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.23097070 PAW double counting = 6585.21483846 -6487.26684503 entropy T*S EENTRO = 0.01879258 eigenvalues EBANDS = -668.73227246 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59626956 eV energy without entropy = -134.61506214 energy(sigma->0) = -134.60253376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3225554E-02 (-0.2650630E-04) number of electron 64.0000003 magnetization augmentation part 0.4930581 magnetization Broyden mixing: rms(total) = 0.15101E-02 rms(broyden)= 0.15096E-02 rms(prec ) = 0.27750E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9619 7.0927 3.2126 2.2903 2.2903 1.2061 1.2061 1.1911 1.1911 0.9536 0.9536 0.9777 0.9777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.11841238 -Hartree energ DENC = -3579.98692391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.22219247 PAW double counting = 6587.45107064 -6489.50404285 entropy T*S EENTRO = 0.01884459 eigenvalues EBANDS = -668.56503987 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59949512 eV energy without entropy = -134.61833971 energy(sigma->0) = -134.60577665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1820513E-02 (-0.1654220E-04) number of electron 64.0000003 magnetization augmentation part 0.4928730 magnetization Broyden mixing: rms(total) = 0.12106E-02 rms(broyden)= 0.12102E-02 rms(prec ) = 0.18906E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9720 7.4259 3.6020 2.3500 2.3500 1.3604 1.3604 0.9894 0.9894 1.1627 1.1627 1.0250 0.9291 0.9291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.11841238 -Hartree energ DENC = -3580.11403858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.22219110 PAW double counting = 6588.28184406 -6490.33536839 entropy T*S EENTRO = 0.01882847 eigenvalues EBANDS = -668.43917610 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60131563 eV energy without entropy = -134.62014410 energy(sigma->0) = -134.60759179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.8671591E-03 (-0.5408904E-05) number of electron 64.0000003 magnetization augmentation part 0.4929818 magnetization Broyden mixing: rms(total) = 0.63935E-03 rms(broyden)= 0.63881E-03 rms(prec ) = 0.10562E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0631 8.1578 4.3078 2.6504 2.3550 1.5522 1.5522 0.9780 0.9780 1.1329 1.1329 1.1786 1.0173 0.9952 0.8945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.11841238 -Hartree energ DENC = -3580.08470845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.21879342 PAW double counting = 6586.26292362 -6488.31596322 entropy T*S EENTRO = 0.01881015 eigenvalues EBANDS = -668.46644213 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60218279 eV energy without entropy = -134.62099294 energy(sigma->0) = -134.60845284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.4579230E-03 (-0.3783046E-05) number of electron 64.0000003 magnetization augmentation part 0.4930247 magnetization Broyden mixing: rms(total) = 0.56448E-03 rms(broyden)= 0.56423E-03 rms(prec ) = 0.74178E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1006 8.3227 4.9681 2.8128 2.5720 2.0556 0.9885 0.9885 1.1740 1.1740 1.2301 1.2301 1.1404 0.9377 0.9577 0.9577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.11841238 -Hartree energ DENC = -3580.11058968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.21979545 PAW double counting = 6585.55440012 -6487.60737841 entropy T*S EENTRO = 0.01882677 eigenvalues EBANDS = -668.44209878 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60264071 eV energy without entropy = -134.62146748 energy(sigma->0) = -134.60891630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.1600623E-03 (-0.8790158E-06) number of electron 64.0000003 magnetization augmentation part 0.4930062 magnetization Broyden mixing: rms(total) = 0.44758E-03 rms(broyden)= 0.44735E-03 rms(prec ) = 0.53396E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1368 8.5966 5.4021 3.1217 2.4587 2.2886 1.4675 1.4675 0.9742 0.9742 1.1136 1.1136 1.1537 1.1537 1.0201 0.9413 0.9413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.11841238 -Hartree energ DENC = -3580.11676953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.22004462 PAW double counting = 6585.22102571 -6487.27380809 entropy T*S EENTRO = 0.01884316 eigenvalues EBANDS = -668.43654045 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60280078 eV energy without entropy = -134.62164393 energy(sigma->0) = -134.60908183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 329 total energy-change (2. order) :-0.6783892E-04 (-0.1028861E-05) number of electron 64.0000003 magnetization augmentation part 0.4930344 magnetization Broyden mixing: rms(total) = 0.43994E-03 rms(broyden)= 0.43976E-03 rms(prec ) = 0.50677E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0829 8.5769 5.7193 3.1339 2.3485 2.3485 1.8815 0.9798 0.9798 1.3049 1.0565 1.0565 1.1859 1.1859 0.9603 0.9603 0.9536 0.7765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.11841238 -Hartree energ DENC = -3580.12351164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.22024767 PAW double counting = 6585.99521499 -6488.04794637 entropy T*S EENTRO = 0.01882984 eigenvalues EBANDS = -668.43010690 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60286861 eV energy without entropy = -134.62169845 energy(sigma->0) = -134.60914523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 360 total energy-change (2. order) :-0.9260937E-05 (-0.2769606E-06) number of electron 64.0000003 magnetization augmentation part 0.4930344 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1840.11841238 -Hartree energ DENC = -3580.12788847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.22041045 PAW double counting = 6586.21351630 -6488.26637197 entropy T*S EENTRO = 0.01882223 eigenvalues EBANDS = -668.42577022 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60287788 eV energy without entropy = -134.62170010 energy(sigma->0) = -134.60915195 -------------------------------------------------------------------------------------------------------- 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 -72.4523 2 -71.8481 3 -71.9769 4 -93.3788 5 -93.0117 6 -93.0933 7 -92.6317 8 -92.6118 9 -92.5459 10 -80.3353 11 -40.2447 12 -40.1608 13 -40.2307 14 -40.0866 15 -40.1026 16 -40.2181 17 -40.3414 18 -40.2212 19 -44.6410 20 -39.5770 21 -39.5838 22 -39.8677 23 -39.7569 24 -39.7367 25 -39.6562 26 -39.7171 27 -39.7047 28 -42.7395 29 -42.3974 E-fermi : -4.9825 XC(G=0): -1.8624 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.6926 2.00000 2 -20.2071 2.00000 3 -20.1890 2.00000 4 -19.4842 2.00000 5 -13.6656 2.00000 6 -13.0656 2.00000 7 -12.6575 2.00000 8 -12.6121 2.00000 9 -12.2705 2.00000 10 -11.2789 2.00000 11 -11.0978 2.00000 12 -10.8026 2.00000 13 -9.4363 2.00000 14 -9.2541 2.00000 15 -9.1535 2.00000 16 -8.8267 2.00000 17 -8.8005 2.00000 18 -8.3353 2.00000 19 -8.2761 2.00000 20 -7.9383 2.00000 21 -7.8799 2.00000 22 -7.6804 2.00000 23 -7.4803 2.00000 24 -7.3394 2.00000 25 -7.2550 2.00000 26 -7.1683 2.00000 27 -7.0974 2.00000 28 -6.9850 2.00000 29 -6.9056 2.00000 30 -5.8923 2.00000 31 -5.3454 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----------------------------------------------------------------------------------- 4.29071 5.54457 6.24444 0.012110 0.006016 -0.001587 11.22009 5.88730 6.60295 0.001562 -0.000239 0.000204 8.94137 5.37583 5.00603 0.005599 -0.003705 -0.003270 5.31996 6.92315 6.49120 -0.013019 -0.001986 0.020486 2.56372 5.67199 5.95335 -0.015414 0.012471 0.000832 4.96776 3.92341 6.30363 0.003899 -0.004037 0.010347 10.62800 5.67737 4.96775 -0.011110 -0.007915 -0.006586 12.76669 6.62259 6.92867 0.005230 0.005762 0.003542 10.25228 5.28094 7.92813 -0.003297 -0.011714 0.001555 6.41471 7.16288 5.25381 0.006793 0.008133 -0.007110 4.44385 8.11797 6.64898 -0.007455 0.000750 0.009311 6.21066 6.69331 7.65885 -0.002454 -0.001618 -0.000994 2.20102 7.11907 5.91995 0.003756 -0.009976 -0.008089 1.79634 4.98520 7.03456 -0.004286 0.004770 -0.004783 2.19948 5.03870 4.64982 0.000944 -0.003200 -0.003910 5.90008 3.67481 5.16256 -0.002671 0.000234 -0.002766 3.82903 2.96190 6.21033 -0.001213 -0.002711 0.005089 5.71202 3.70977 7.57962 0.002881 0.003635 -0.005519 6.07009 7.41914 4.38299 -0.006130 0.006771 -0.001088 11.00167 6.91216 4.21121 0.004492 0.002306 -0.000918 11.24607 4.48406 4.31234 0.006953 -0.000916 -0.001701 13.43820 6.89567 5.62039 -0.000878 0.003780 -0.001305 13.64299 5.71579 7.73220 -0.000063 -0.000419 -0.003923 12.63539 7.91136 7.67701 -0.000775 -0.003096 0.000248 9.00226 6.06681 8.14869 -0.003309 0.001754 -0.002060 11.10019 5.41084 9.15623 0.001474 0.001096 0.002359 9.88845 3.84286 7.75009 0.002756 0.003271 0.001371 8.56336 4.51679 4.61882 0.006303 0.000784 0.003237 8.22007 6.08937 5.12245 0.007322 -0.010002 -0.002974 ----------------------------------------------------------------------------------- total drift: -0.014485 0.003597 -0.011738 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.6028778754 eV energy without entropy= -134.6217001020 energy(sigma->0) = -134.60915195 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 3.174 3 0.957 2.251 0.013 3.221 4 0.681 0.970 0.260 1.911 5 0.693 0.988 0.166 1.847 6 0.693 0.992 0.164 1.849 7 0.679 0.983 0.241 1.902 8 0.690 0.992 0.170 1.852 9 0.690 0.987 0.169 1.846 10 1.245 2.944 0.010 4.200 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 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): 143.100 User time (sec): 141.988 System time (sec): 1.112 Elapsed time (sec): 143.302 Maximum memory used (kb): 1196416. Average memory used (kb): N/A Minor page faults: 155692 Major page faults: 0 Voluntary context switches: 2200