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 22:12:15 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 0.298 0.452 0.519- 4 1.73 5 1.75 6 1.76 2 0.737 0.499 0.551- 8 1.74 7 1.75 9 1.75 3 0.587 0.454 0.418- 28 1.01 29 1.02 7 1.71 4 0.365 0.568 0.542- 11 1.48 12 1.49 10 1.66 1 1.73 5 0.183 0.463 0.495- 13 1.49 14 1.49 15 1.49 1 1.75 6 0.344 0.317 0.524- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.698 0.481 0.415- 21 1.49 20 1.49 3 1.71 2 1.75 8 0.840 0.561 0.578- 23 1.49 24 1.49 22 1.50 2 1.74 9 0.672 0.449 0.662- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.435 0.594 0.437- 19 0.97 4 1.66 11 0.308 0.668 0.554- 4 1.48 12 0.427 0.549 0.637- 4 1.49 13 0.159 0.584 0.492- 5 1.49 14 0.132 0.406 0.585- 5 1.49 15 0.159 0.411 0.386- 5 1.49 16 0.406 0.297 0.429- 6 1.49 17 0.268 0.238 0.516- 6 1.49 18 0.393 0.300 0.631- 6 1.49 19 0.416 0.610 0.362- 10 0.97 20 0.722 0.585 0.352- 7 1.49 21 0.739 0.382 0.360- 7 1.49 22 0.884 0.583 0.469- 8 1.50 23 0.898 0.485 0.645- 8 1.49 24 0.831 0.668 0.641- 8 1.49 25 0.589 0.514 0.680- 9 1.49 26 0.728 0.460 0.764- 9 1.50 27 0.648 0.329 0.647- 9 1.49 28 0.560 0.384 0.385- 3 1.01 29 0.539 0.514 0.428- 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) 0.298256500 0.452267860 0.519228530 0.736563780 0.499375880 0.551250540 0.586772690 0.453925350 0.418209280 0.365134620 0.568076590 0.541567460 0.183271390 0.463353830 0.494974500 0.343690700 0.317461490 0.524272660 0.698383290 0.480929240 0.414788720 0.839514240 0.560583200 0.578487100 0.671999950 0.448701980 0.661526110 0.435388910 0.593766740 0.437278760 0.308010780 0.667889260 0.553543080 0.426583080 0.548628430 0.637009770 0.159304830 0.583949240 0.492264970 0.132327460 0.406146270 0.585138950 0.159186450 0.410615000 0.386384660 0.405704370 0.296921960 0.429049190 0.267696840 0.237575700 0.516359530 0.393295590 0.299860730 0.630556520 0.415702010 0.610077260 0.362325900 0.721817510 0.584515110 0.352098750 0.739319080 0.381902560 0.359960290 0.884182550 0.583302620 0.469451020 0.897901440 0.485069810 0.645397020 0.830761790 0.667893310 0.640769840 0.588716160 0.514096850 0.680248270 0.728284220 0.459544990 0.764067940 0.647503960 0.328987540 0.647005980 0.560267270 0.383506810 0.385455180 0.538892510 0.514042740 0.427750010 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) 0.29825650 0.45226786 0.51922853 0.73656378 0.49937588 0.55125054 0.58677269 0.45392535 0.41820928 0.36513462 0.56807659 0.54156746 0.18327139 0.46335383 0.49497450 0.34369070 0.31746149 0.52427266 0.69838329 0.48092924 0.41478872 0.83951424 0.56058320 0.57848710 0.67199995 0.44870198 0.66152611 0.43538891 0.59376674 0.43727876 0.30801078 0.66788926 0.55354308 0.42658308 0.54862843 0.63700977 0.15930483 0.58394924 0.49226497 0.13232746 0.40614627 0.58513895 0.15918645 0.41061500 0.38638466 0.40570437 0.29692196 0.42904919 0.26769684 0.23757570 0.51635953 0.39329559 0.29986073 0.63055652 0.41570201 0.61007726 0.36232590 0.72181751 0.58451511 0.35209875 0.73931908 0.38190256 0.35996029 0.88418255 0.58330262 0.46945102 0.89790144 0.48506981 0.64539702 0.83076179 0.66789331 0.64076984 0.58871616 0.51409685 0.68024827 0.72828422 0.45954499 0.76406794 0.64750396 0.32898754 0.64700598 0.56026727 0.38350681 0.38545518 0.53889251 0.51404274 0.42775001 position of ions in cartesian coordinates (Angst): 4.47384750 5.42721432 6.23074236 11.04845670 5.99251056 6.61500648 8.80159035 5.44710420 5.01851136 5.47701930 6.81691908 6.49880952 2.74907085 5.56024596 5.93969400 5.15536050 3.80953788 6.29127192 10.47574935 5.77115088 4.97746464 12.59271360 6.72699840 6.94184520 10.07999925 5.38442376 7.93831332 6.53083365 7.12520088 5.24734512 4.62016170 8.01467112 6.64251696 6.39874620 6.58354116 7.64411724 2.38957245 7.00739088 5.90717964 1.98491190 4.87375524 7.02166740 2.38779675 4.92738000 4.63661592 6.08556555 3.56306352 5.14859028 4.01545260 2.85090840 6.19631436 5.89943385 3.59832876 7.56667824 6.23553015 7.32092712 4.34791080 10.82726265 7.01418132 4.22518500 11.08978620 4.58283072 4.31952348 13.26273825 6.99963144 5.63341224 13.46852160 5.82083772 7.74476424 12.46142685 8.01471972 7.68923808 8.83074240 6.16916220 8.16297924 10.92426330 5.51453988 9.16881528 9.71255940 3.94785048 7.76407176 8.40400905 4.60208172 4.62546216 8.08338765 6.16851288 5.13300012 -------------------------------------------------------------------------------------------------------- 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 411353. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3186. 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 2428 Maximum index for augmentation-charges 4342 (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) : 0.4076403E+03 (-0.1590620E+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 = 1935.36040116 -Hartree energ DENC = -3446.52754954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.85412078 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.03427534 eigenvalues EBANDS = -341.67781731 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 407.64026130 eV energy without entropy = 407.67453664 energy(sigma->0) = 407.65168642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4194293E+03 (-0.3997260E+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 = 1935.36040116 -Hartree energ DENC = -3446.52754954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.85412078 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01519271 eigenvalues EBANDS = -761.15655839 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -11.78901173 eV energy without entropy = -11.80420444 energy(sigma->0) = -11.79407597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1288509E+03 (-0.1281496E+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 = 1935.36040116 -Hartree energ DENC = -3446.52754954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.85412078 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01280155 eigenvalues EBANDS = -890.00510599 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.63995049 eV energy without entropy = -140.65275204 energy(sigma->0) = -140.64421767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8359028E+01 (-0.8341001E+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 = 1935.36040116 -Hartree energ DENC = -3446.52754954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.85412078 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01871933 eigenvalues EBANDS = -898.37005174 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.99897846 eV energy without entropy = -149.01769779 energy(sigma->0) = -149.00521824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2234348E+00 (-0.2233235E+00) number of electron 63.9999985 magnetization augmentation part 1.0338840 magnetization Broyden mixing: rms(total) = 0.24858E+01 rms(broyden)= 0.24846E+01 rms(prec ) = 0.27990E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1935.36040116 -Hartree energ DENC = -3446.52754954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.85412078 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01898528 eigenvalues EBANDS = -898.59375244 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.22241321 eV energy without entropy = -149.24139849 energy(sigma->0) = -149.22874164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.1240729E+02 (-0.3676556E+01) number of electron 63.9999989 magnetization augmentation part 0.5963174 magnetization Broyden mixing: rms(total) = 0.13122E+01 rms(broyden)= 0.13119E+01 rms(prec ) = 0.14051E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2779 1.2779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1935.36040116 -Hartree energ DENC = -3559.87129132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.65608133 PAW double counting = 3179.25831649 -3080.57272725 entropy T*S EENTRO = 0.02078663 eigenvalues EBANDS = -779.31268432 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.81512584 eV energy without entropy = -136.83591247 energy(sigma->0) = -136.82205472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1487112E+01 (-0.4790364E+00) number of electron 63.9999989 magnetization augmentation part 0.4699091 magnetization Broyden mixing: rms(total) = 0.59909E+00 rms(broyden)= 0.59888E+00 rms(prec ) = 0.66163E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3303 1.2840 1.3767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1935.36040116 -Hartree energ DENC = -3605.25267837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.47270151 PAW double counting = 5360.75332100 -5262.57825620 entropy T*S EENTRO = 0.01929917 eigenvalues EBANDS = -735.74879377 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.32801406 eV energy without entropy = -135.34731323 energy(sigma->0) = -135.33444712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.6314897E+00 (-0.9028291E-01) number of electron 63.9999989 magnetization augmentation part 0.4994788 magnetization Broyden mixing: rms(total) = 0.20627E+00 rms(broyden)= 0.20625E+00 rms(prec ) = 0.24814E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4901 2.2239 1.1232 1.1232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1935.36040116 -Hartree energ DENC = -3625.86003933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.29988019 PAW double counting = 6254.11450099 -6156.14014762 entropy T*S EENTRO = 0.01890817 eigenvalues EBANDS = -716.13601942 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.69652441 eV energy without entropy = -134.71543258 energy(sigma->0) = -134.70282714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1620866E+00 (-0.2787480E-01) number of electron 63.9999989 magnetization augmentation part 0.5062140 magnetization Broyden mixing: rms(total) = 0.57860E-01 rms(broyden)= 0.57811E-01 rms(prec ) = 0.95098E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4025 2.2131 1.0247 1.1862 1.1862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1935.36040116 -Hartree energ DENC = -3647.73180954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.79712153 PAW double counting = 6709.71824354 -6611.87902430 entropy T*S EENTRO = 0.01882539 eigenvalues EBANDS = -695.46418707 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53443786 eV energy without entropy = -134.55326325 energy(sigma->0) = -134.54071299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.2257126E-01 (-0.5688881E-02) number of electron 63.9999989 magnetization augmentation part 0.4993050 magnetization Broyden mixing: rms(total) = 0.39884E-01 rms(broyden)= 0.39866E-01 rms(prec ) = 0.67439E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5414 2.1847 2.1847 0.9623 1.1877 1.1877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1935.36040116 -Hartree energ DENC = -3656.09318698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.11412186 PAW double counting = 6710.00823528 -6612.16252641 entropy T*S EENTRO = 0.01903625 eigenvalues EBANDS = -687.40393920 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51186660 eV energy without entropy = -134.53090285 energy(sigma->0) = -134.51821202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.9727633E-02 (-0.1109552E-02) number of electron 63.9999989 magnetization augmentation part 0.4992707 magnetization Broyden mixing: rms(total) = 0.16298E-01 rms(broyden)= 0.16294E-01 rms(prec ) = 0.40056E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5387 2.4817 2.4817 0.9871 0.9871 1.1473 1.1473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1935.36040116 -Hartree energ DENC = -3661.96234745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.25224611 PAW double counting = 6665.72836851 -6567.84545595 entropy T*S EENTRO = 0.01897813 eigenvalues EBANDS = -681.70032092 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50213897 eV energy without entropy = -134.52111710 energy(sigma->0) = -134.50846501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.3832383E-02 (-0.6404547E-03) number of electron 63.9999989 magnetization augmentation part 0.4996017 magnetization Broyden mixing: rms(total) = 0.13829E-01 rms(broyden)= 0.13827E-01 rms(prec ) = 0.28578E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6051 2.9310 2.5982 0.9489 1.1858 1.1858 1.1929 1.1929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1935.36040116 -Hartree energ DENC = -3667.16996495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.41505365 PAW double counting = 6664.37340723 -6566.47916799 entropy T*S EENTRO = 0.01901981 eigenvalues EBANDS = -676.66304694 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49830659 eV energy without entropy = -134.51732640 energy(sigma->0) = -134.50464652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.4640679E-02 (-0.6720860E-03) number of electron 63.9999989 magnetization augmentation part 0.4989391 magnetization Broyden mixing: rms(total) = 0.11095E-01 rms(broyden)= 0.11090E-01 rms(prec ) = 0.18130E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6991 3.7947 2.4135 2.2097 1.1653 1.1653 0.9661 0.9391 0.9391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1935.36040116 -Hartree energ DENC = -3671.49825201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.47561360 PAW double counting = 6637.63253821 -6539.72296800 entropy T*S EENTRO = 0.01908276 eigenvalues EBANDS = -672.41535443 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50294727 eV energy without entropy = -134.52203003 energy(sigma->0) = -134.50930819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.5335564E-02 (-0.2643823E-03) number of electron 63.9999989 magnetization augmentation part 0.4994911 magnetization Broyden mixing: rms(total) = 0.88334E-02 rms(broyden)= 0.88294E-02 rms(prec ) = 0.12546E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6700 4.1022 2.4136 2.2456 1.2078 1.2078 0.9459 0.9459 0.9807 0.9807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1935.36040116 -Hartree energ DENC = -3673.75612907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.51492917 PAW double counting = 6639.68852143 -6541.77821181 entropy T*S EENTRO = 0.01908924 eigenvalues EBANDS = -670.20287439 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50828283 eV energy without entropy = -134.52737207 energy(sigma->0) = -134.51464591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4709343E-02 (-0.2196985E-03) number of electron 63.9999989 magnetization augmentation part 0.5003441 magnetization Broyden mixing: rms(total) = 0.52495E-02 rms(broyden)= 0.52437E-02 rms(prec ) = 0.80745E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7476 5.0359 2.3835 2.3835 0.9956 1.0688 1.0688 1.1977 1.1977 1.0723 1.0723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1935.36040116 -Hartree energ DENC = -3674.19582055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.50504083 PAW double counting = 6640.10812259 -6542.20065135 entropy T*S EENTRO = 0.01906783 eigenvalues EBANDS = -669.75514412 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51299217 eV energy without entropy = -134.53206000 energy(sigma->0) = -134.51934812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3490180E-02 (-0.4380453E-04) number of electron 63.9999989 magnetization augmentation part 0.4999689 magnetization Broyden mixing: rms(total) = 0.42829E-02 rms(broyden)= 0.42814E-02 rms(prec ) = 0.61918E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7881 5.6123 2.7586 2.3114 1.4252 1.2478 1.2478 1.1128 0.9362 0.9362 1.0406 1.0406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1935.36040116 -Hartree energ DENC = -3674.61029895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.50201644 PAW double counting = 6644.92363354 -6547.01659841 entropy T*S EENTRO = 0.01906481 eigenvalues EBANDS = -669.34069238 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51648235 eV energy without entropy = -134.53554716 energy(sigma->0) = -134.52283729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2742631E-02 (-0.1769170E-04) number of electron 63.9999989 magnetization augmentation part 0.5000674 magnetization Broyden mixing: rms(total) = 0.30190E-02 rms(broyden)= 0.30189E-02 rms(prec ) = 0.44262E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9311 6.8855 3.1237 2.2390 2.2390 1.0721 1.0721 1.1904 1.1904 0.9385 1.0685 1.0771 1.0771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1935.36040116 -Hartree energ DENC = -3674.74784456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.49149313 PAW double counting = 6644.77672608 -6546.86944432 entropy T*S EENTRO = 0.01907149 eigenvalues EBANDS = -669.19561941 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51922498 eV energy without entropy = -134.53829648 energy(sigma->0) = -134.52558215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2726394E-02 (-0.4116406E-04) number of electron 63.9999989 magnetization augmentation part 0.4998558 magnetization Broyden mixing: rms(total) = 0.11865E-02 rms(broyden)= 0.11847E-02 rms(prec ) = 0.19983E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9271 7.1846 3.5212 2.3506 2.3506 1.0901 1.0901 1.1360 1.1360 1.1632 1.1632 1.0269 0.9198 0.9198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1935.36040116 -Hartree energ DENC = -3674.87582902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.48673588 PAW double counting = 6646.19220334 -6548.28520691 entropy T*S EENTRO = 0.01908511 eigenvalues EBANDS = -669.06533238 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52195138 eV energy without entropy = -134.54103649 energy(sigma->0) = -134.52831308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8829149E-03 (-0.8303866E-05) number of electron 63.9999989 magnetization augmentation part 0.4996785 magnetization Broyden mixing: rms(total) = 0.15715E-02 rms(broyden)= 0.15709E-02 rms(prec ) = 0.19667E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9130 7.4999 3.6511 2.3516 2.3516 1.1380 1.1380 1.3637 1.2035 1.2035 1.0258 1.0258 1.0689 0.9549 0.8052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1935.36040116 -Hartree energ DENC = -3674.91552955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.48625651 PAW double counting = 6646.44289854 -6548.53642444 entropy T*S EENTRO = 0.01907886 eigenvalues EBANDS = -669.02550681 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52283429 eV energy without entropy = -134.54191315 energy(sigma->0) = -134.52919391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 400 total energy-change (2. order) :-0.4341917E-03 (-0.2553120E-05) number of electron 63.9999989 magnetization augmentation part 0.4995809 magnetization Broyden mixing: rms(total) = 0.96490E-03 rms(broyden)= 0.96467E-03 rms(prec ) = 0.12721E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0678 8.2337 4.7628 2.7140 2.6130 2.1114 1.1217 1.1217 1.0231 1.0231 1.1699 1.1699 1.1768 0.9096 0.9328 0.9328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1935.36040116 -Hartree energ DENC = -3674.95711165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.48777708 PAW double counting = 6646.09187461 -6548.18563660 entropy T*S EENTRO = 0.01907870 eigenvalues EBANDS = -668.98564322 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52326849 eV energy without entropy = -134.54234718 energy(sigma->0) = -134.52962805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.4147857E-03 (-0.4906751E-05) number of electron 63.9999989 magnetization augmentation part 0.4997421 magnetization Broyden mixing: rms(total) = 0.58877E-03 rms(broyden)= 0.58826E-03 rms(prec ) = 0.71491E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0010 8.3629 4.8471 2.7970 2.3784 1.9547 1.1345 1.1345 1.3653 1.1772 1.1772 1.0041 1.0041 0.9933 0.9933 0.9192 0.7733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1935.36040116 -Hartree energ DENC = -3674.92546481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.48593857 PAW double counting = 6644.36248667 -6546.45573255 entropy T*S EENTRO = 0.01907687 eigenvalues EBANDS = -669.01638062 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52368327 eV energy without entropy = -134.54276014 energy(sigma->0) = -134.53004223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 368 total energy-change (2. order) :-0.3383099E-04 (-0.4787840E-06) number of electron 63.9999989 magnetization augmentation part 0.4997996 magnetization Broyden mixing: rms(total) = 0.33246E-03 rms(broyden)= 0.33229E-03 rms(prec ) = 0.43236E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0542 8.4317 5.3745 2.9006 2.5032 2.0627 2.0627 1.1371 1.1371 1.0180 1.0180 1.1860 1.1860 1.1394 0.9772 0.9772 0.9388 0.8709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1935.36040116 -Hartree energ DENC = -3674.93064167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.48616803 PAW double counting = 6644.86510947 -6546.95826947 entropy T*S EENTRO = 0.01907592 eigenvalues EBANDS = -669.01155198 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52371710 eV energy without entropy = -134.54279302 energy(sigma->0) = -134.53007574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 313 total energy-change (2. order) :-0.8692147E-04 (-0.8301701E-06) number of electron 63.9999989 magnetization augmentation part 0.4997675 magnetization Broyden mixing: rms(total) = 0.25817E-03 rms(broyden)= 0.25803E-03 rms(prec ) = 0.30530E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0831 8.8291 5.9720 3.3713 2.5748 2.2215 1.5939 1.5939 1.1364 1.1364 1.0197 1.0197 1.1727 1.1727 1.0410 1.0410 0.9464 0.8263 0.8263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1935.36040116 -Hartree energ DENC = -3674.93362248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.48622370 PAW double counting = 6645.22003071 -6547.31305247 entropy T*S EENTRO = 0.01907563 eigenvalues EBANDS = -669.00885172 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52380402 eV energy without entropy = -134.54287965 energy(sigma->0) = -134.53016257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1587920E-04 (-0.1694047E-06) number of electron 63.9999989 magnetization augmentation part 0.4997585 magnetization Broyden mixing: rms(total) = 0.21247E-03 rms(broyden)= 0.21243E-03 rms(prec ) = 0.24820E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0593 8.8529 6.1540 3.4412 2.5496 2.2543 1.5621 1.5621 1.1627 1.1627 1.4077 1.1921 1.1921 1.0384 1.0384 1.0431 0.8973 0.8973 0.8595 0.8595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1935.36040116 -Hartree energ DENC = -3674.93807571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.48638613 PAW double counting = 6645.22452309 -6547.31759321 entropy T*S EENTRO = 0.01907604 eigenvalues EBANDS = -669.00452883 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52381990 eV energy without entropy = -134.54289594 energy(sigma->0) = -134.53017858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.7245259E-05 (-0.1092770E-06) number of electron 63.9999989 magnetization augmentation part 0.4997585 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1935.36040116 -Hartree energ DENC = -3674.93969085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.48635038 PAW double counting = 6645.29220880 -6547.38540044 entropy T*S EENTRO = 0.01907569 eigenvalues EBANDS = -669.00276332 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52382715 eV energy without entropy = -134.54290284 energy(sigma->0) = -134.53018571 -------------------------------------------------------------------------------------------------------- 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 -72.5075 2 -71.8031 3 -71.8179 4 -93.4149 5 -93.0454 6 -93.1354 7 -92.5363 8 -92.5670 9 -92.5133 10 -80.4008 11 -40.2765 12 -40.2235 13 -40.2746 14 -40.1245 15 -40.1435 16 -40.2724 17 -40.3744 18 -40.2625 19 -44.7759 20 -39.5358 21 -39.5224 22 -39.8318 23 -39.7244 24 -39.7053 25 -39.6375 26 -39.6842 27 -39.6791 28 -42.6738 29 -42.1770 E-fermi : -4.9297 XC(G=0): -1.8549 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0.010 -0.005 0.003 -0.005 -0.034 -0.429 0.002 0.010 0.086 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 2157.90823 -103.23235 -119.31746 207.28401 -68.07846 37.25535 Hartree 2492.56529 609.16396 573.21674 117.14939 -54.21121 29.42700 E(xc) -230.41573 -231.15128 -231.07698 0.13128 -0.00261 0.10091 Local -5291.41666 -1161.49651 -1105.25761 -319.15973 123.61174 -62.27687 n-local 108.67105 106.89287 104.34664 1.62398 0.61343 0.60250 augment -20.24510 -19.99517 -20.98532 -0.02804 0.17285 -0.26148 Kinetic 776.38405 791.77667 790.64871 -7.60617 -1.82800 -5.05964 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.0795765 -2.5725219 -2.9559823 -0.6052610 0.2777453 -0.2122356 in kB -0.8007746 -1.9081650 -2.1925962 -0.4489516 0.2060172 -0.1574255 external PRESSURE = -1.6338452 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.722E+02 0.290E+02 -.188E+02 -.721E+02 -.280E+02 0.187E+02 -.207E-01 -.931E+00 0.967E-01 -.156E-03 0.137E-03 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-0.003018 0.010230 -0.005089 10.92426 5.51454 9.16882 0.013117 0.001684 0.002197 9.71256 3.94785 7.76407 0.005624 -0.014590 -0.001850 8.40401 4.60208 4.62546 0.087006 -0.126274 -0.047740 8.08339 6.16851 5.13300 0.060078 -0.042948 0.017490 ----------------------------------------------------------------------------------- total drift: -0.004822 0.000517 -0.015598 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5238271480 eV energy without entropy= -134.5429028405 energy(sigma->0) = -134.53018571 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.197 0.006 3.172 2 0.969 2.200 0.006 3.176 3 0.960 2.255 0.013 3.228 4 0.682 0.973 0.263 1.918 5 0.693 0.989 0.167 1.850 6 0.693 0.993 0.164 1.850 7 0.679 0.989 0.245 1.914 8 0.691 0.994 0.171 1.855 9 0.690 0.987 0.170 1.847 10 1.241 2.961 0.010 4.212 11 0.153 0.001 0.000 0.153 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 0.151 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.150 0.001 0.000 0.150 19 0.154 0.006 0.000 0.161 20 0.152 0.001 0.000 0.152 21 0.152 0.001 0.000 0.153 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 0.166 29 0.155 0.004 0.000 0.159 -------------------------------------------------- tot 11.15 15.56 1.22 27.93 total amount of memory used by VASP MPI-rank0 411353. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3186. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 149.284 User time (sec): 148.117 System time (sec): 1.168 Elapsed time (sec): 149.446 Maximum memory used (kb): 1207036. Average memory used (kb): N/A Minor page faults: 163807 Major page faults: 0 Voluntary context switches: 3313