vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.26 21:59:13 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 0.262 0.480 0.523- 4 1.74 5 1.75 6 1.76 2 0.770 0.474 0.548- 8 1.74 7 1.75 9 1.75 3 0.618 0.432 0.415- 28 1.02 29 1.02 7 1.72 4 0.331 0.595 0.542- 12 1.49 11 1.49 10 1.67 1 1.74 5 0.147 0.490 0.498- 13 1.49 14 1.49 15 1.49 1 1.75 6 0.307 0.345 0.527- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.731 0.457 0.412- 20 1.49 21 1.50 3 1.72 2 1.75 8 0.873 0.535 0.576- 23 1.49 24 1.50 22 1.50 2 1.74 9 0.706 0.424 0.659- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.404 0.614 0.440- 19 0.97 4 1.67 11 0.273 0.694 0.556- 4 1.49 12 0.390 0.575 0.640- 4 1.49 13 0.123 0.611 0.496- 5 1.49 14 0.096 0.433 0.588- 5 1.49 15 0.123 0.438 0.390- 5 1.49 16 0.370 0.324 0.432- 6 1.49 17 0.231 0.264 0.520- 6 1.49 18 0.357 0.327 0.634- 6 1.49 19 0.381 0.636 0.368- 10 0.97 20 0.756 0.560 0.349- 7 1.49 21 0.772 0.357 0.357- 7 1.50 22 0.918 0.558 0.466- 8 1.50 23 0.931 0.460 0.642- 8 1.49 24 0.865 0.643 0.638- 8 1.50 25 0.622 0.489 0.677- 9 1.49 26 0.762 0.435 0.761- 9 1.50 27 0.681 0.304 0.644- 9 1.49 28 0.593 0.360 0.383- 3 1.02 29 0.570 0.491 0.425- 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) 0.262395630 0.479696830 0.522551460 0.770078640 0.474245470 0.548270390 0.618167650 0.431661180 0.415202430 0.331235750 0.594594010 0.542497240 0.147327210 0.490244990 0.498306860 0.307352600 0.344616050 0.527385730 0.730691660 0.456923290 0.412053630 0.873223350 0.535417170 0.575575010 0.705631960 0.423580160 0.658839400 0.404311660 0.613942650 0.439756360 0.272517730 0.693989960 0.556201590 0.390178440 0.575397570 0.640358510 0.122956190 0.610737790 0.495592450 0.096225030 0.432995040 0.588304550 0.122813340 0.437602330 0.389637050 0.369622130 0.323885570 0.432410920 0.231458190 0.264407480 0.519567460 0.356953570 0.326745810 0.633738950 0.380994440 0.635665460 0.367500200 0.755555340 0.559667370 0.348848500 0.771586820 0.357236850 0.357499920 0.918062540 0.558063160 0.466442320 0.931472260 0.459890550 0.642462190 0.864512160 0.642893760 0.637661830 0.622339210 0.489177680 0.677011440 0.762261680 0.434503200 0.761040690 0.681434000 0.303834770 0.643780030 0.592767520 0.360155450 0.382895700 0.570307250 0.491196780 0.425027760 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) 0.26239563 0.47969683 0.52255146 0.77007864 0.47424547 0.54827039 0.61816765 0.43166118 0.41520243 0.33123575 0.59459401 0.54249724 0.14732721 0.49024499 0.49830686 0.30735260 0.34461605 0.52738573 0.73069166 0.45692329 0.41205363 0.87322335 0.53541717 0.57557501 0.70563196 0.42358016 0.65883940 0.40431166 0.61394265 0.43975636 0.27251773 0.69398996 0.55620159 0.39017844 0.57539757 0.64035851 0.12295619 0.61073779 0.49559245 0.09622503 0.43299504 0.58830455 0.12281334 0.43760233 0.38963705 0.36962213 0.32388557 0.43241092 0.23145819 0.26440748 0.51956746 0.35695357 0.32674581 0.63373895 0.38099444 0.63566546 0.36750020 0.75555534 0.55966737 0.34884850 0.77158682 0.35723685 0.35749992 0.91806254 0.55806316 0.46644232 0.93147226 0.45989055 0.64246219 0.86451216 0.64289376 0.63766183 0.62233921 0.48917768 0.67701144 0.76226168 0.43450320 0.76104069 0.68143400 0.30383477 0.64378003 0.59276752 0.36015545 0.38289570 0.57030725 0.49119678 0.42502776 position of ions in cartesian coordinates (Angst): 3.93593445 5.75636196 6.27061752 11.55117960 5.69094564 6.57924468 9.27251475 5.17993416 4.98242916 4.96853625 7.13512812 6.50996688 2.20990815 5.88293988 5.97968232 4.61028900 4.13539260 6.32862876 10.96037490 5.48307948 4.94464356 13.09835025 6.42500604 6.90690012 10.58447940 5.08296192 7.90607280 6.06467490 7.36731180 5.27707632 4.08776595 8.32787952 6.67441908 5.85267660 6.90477084 7.68430212 1.84434285 7.32885348 5.94710940 1.44337545 5.19594048 7.05965460 1.84220010 5.25122796 4.67564460 5.54433195 3.88662684 5.18893104 3.47187285 3.17288976 6.23480952 5.35430355 3.92094972 7.60486740 5.71491660 7.62798552 4.41000240 11.33333010 6.71600844 4.18618200 11.57380230 4.28684220 4.28999904 13.77093810 6.69675792 5.59730784 13.97208390 5.51868660 7.70954628 12.96768240 7.71472512 7.65194196 9.33508815 5.87013216 8.12413728 11.43392520 5.21403840 9.13248828 10.22151000 3.64601724 7.72536036 8.89151280 4.32186540 4.59474840 8.55460875 5.89436136 5.10033312 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160 maximum and minimum number of plane-waves per node : 39297 39160 maximum number of plane-waves: 39297 maximum index in each direction: IXMAX= 24 IYMAX= 19 IZMAX= 19 IXMIN= -24 IYMIN= -20 IZMIN= -20 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 98 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 411354. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3187. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2426 Maximum index for augmentation-charges 4333 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) : 0.4039367E+03 (-0.1591958E+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 = 1710.59804977 -Hartree energ DENC = -3224.15902794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.50587139 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00528554 eigenvalues EBANDS = -342.66827538 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 403.93671385 eV energy without entropy = 403.94199939 energy(sigma->0) = 403.93847570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 594 total energy-change (2. order) :-0.4169329E+03 (-0.3984021E+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 = 1710.59804977 -Hartree energ DENC = -3224.15902794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.50587139 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00611123 eigenvalues EBANDS = -759.61253767 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -12.99615167 eV energy without entropy = -13.00226290 energy(sigma->0) = -12.99818875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 513 total energy-change (2. order) :-0.1264300E+03 (-0.1257060E+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 = 1710.59804977 -Hartree energ DENC = -3224.15902794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.50587139 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01565042 eigenvalues EBANDS = -886.05212342 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.42619822 eV energy without entropy = -139.44184865 energy(sigma->0) = -139.43141503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.9518849E+01 (-0.9493418E+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 = 1710.59804977 -Hartree energ DENC = -3224.15902794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.50587139 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01875701 eigenvalues EBANDS = -895.57407884 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.94504706 eV energy without entropy = -148.96380407 energy(sigma->0) = -148.95129939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2762896E+00 (-0.2761616E+00) number of electron 64.0000034 magnetization augmentation part 1.0298865 magnetization Broyden mixing: rms(total) = 0.24794E+01 rms(broyden)= 0.24782E+01 rms(prec ) = 0.27938E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.59804977 -Hartree energ DENC = -3224.15902794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.50587139 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01915754 eigenvalues EBANDS = -895.85076899 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.22133668 eV energy without entropy = -149.24049422 energy(sigma->0) = -149.22772252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) : 0.1244362E+02 (-0.3758853E+01) number of electron 64.0000035 magnetization augmentation part 0.5852434 magnetization Broyden mixing: rms(total) = 0.13106E+01 rms(broyden)= 0.13104E+01 rms(prec ) = 0.14028E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2672 1.2672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.59804977 -Hartree energ DENC = -3338.05821529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.36599821 PAW double counting = 3166.86527952 -3068.16730557 entropy T*S EENTRO = 0.02633381 eigenvalues EBANDS = -776.05384462 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.77771273 eV energy without entropy = -136.80404654 energy(sigma->0) = -136.78649067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1443511E+01 (-0.4872431E+00) number of electron 64.0000035 magnetization augmentation part 0.4610739 magnetization Broyden mixing: rms(total) = 0.60157E+00 rms(broyden)= 0.60136E+00 rms(prec ) = 0.66374E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3245 1.2874 1.3616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.59804977 -Hartree energ DENC = -3382.39268982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.12772550 PAW double counting = 5312.38373962 -5214.16832589 entropy T*S EENTRO = 0.02367523 eigenvalues EBANDS = -733.55236805 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.33420220 eV energy without entropy = -135.35787744 energy(sigma->0) = -135.34209395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6270642E+00 (-0.9113932E-01) number of electron 64.0000035 magnetization augmentation part 0.4919365 magnetization Broyden mixing: rms(total) = 0.21055E+00 rms(broyden)= 0.21053E+00 rms(prec ) = 0.25083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4881 2.2305 1.1170 1.1170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.59804977 -Hartree energ DENC = -3402.75102839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.96549135 PAW double counting = 6197.29404284 -6099.27355605 entropy T*S EENTRO = 0.02006472 eigenvalues EBANDS = -714.20619371 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.70713805 eV energy without entropy = -134.72720277 energy(sigma->0) = -134.71382629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1560265E+00 (-0.2975383E-01) number of electron 64.0000034 magnetization augmentation part 0.4979131 magnetization Broyden mixing: rms(total) = 0.59681E-01 rms(broyden)= 0.59635E-01 rms(prec ) = 0.94684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3762 2.2095 1.1585 1.1585 0.9782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.59804977 -Hartree energ DENC = -3424.32994280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.47651150 PAW double counting = 6661.90637845 -6564.02308114 entropy T*S EENTRO = 0.01746986 eigenvalues EBANDS = -693.84248858 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55111151 eV energy without entropy = -134.56858137 energy(sigma->0) = -134.55693480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.1919631E-01 (-0.5001851E-02) number of electron 64.0000034 magnetization augmentation part 0.4918841 magnetization Broyden mixing: rms(total) = 0.39647E-01 rms(broyden)= 0.39630E-01 rms(prec ) = 0.67336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 2.0177 2.0177 0.9571 1.1759 1.1759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.59804977 -Hartree energ DENC = -3431.42598874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.75180951 PAW double counting = 6657.61117891 -6559.72033585 entropy T*S EENTRO = 0.01606229 eigenvalues EBANDS = -687.00868253 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53191520 eV energy without entropy = -134.54797749 energy(sigma->0) = -134.53726930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.8398418E-02 (-0.9159666E-03) number of electron 64.0000034 magnetization augmentation part 0.4911795 magnetization Broyden mixing: rms(total) = 0.17710E-01 rms(broyden)= 0.17707E-01 rms(prec ) = 0.42518E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5410 2.4577 2.4577 1.0320 1.0320 1.1335 1.1335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.59804977 -Hartree energ DENC = -3436.83982637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.89834660 PAW double counting = 6619.59506447 -6521.67101629 entropy T*S EENTRO = 0.01695983 eigenvalues EBANDS = -681.76708623 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52351678 eV energy without entropy = -134.54047661 energy(sigma->0) = -134.52917006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.4447837E-02 (-0.7890668E-03) number of electron 64.0000034 magnetization augmentation part 0.4910440 magnetization Broyden mixing: rms(total) = 0.12479E-01 rms(broyden)= 0.12476E-01 rms(prec ) = 0.27441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5994 2.9799 2.5387 0.9227 1.1868 1.1868 1.1904 1.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.59804977 -Hartree energ DENC = -3443.24529835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.10312380 PAW double counting = 6606.12302315 -6508.18315815 entropy T*S EENTRO = 0.01723182 eigenvalues EBANDS = -675.57803242 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51906894 eV energy without entropy = -134.53630076 energy(sigma->0) = -134.52481288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.3656555E-02 (-0.3464138E-03) number of electron 64.0000034 magnetization augmentation part 0.4909935 magnetization Broyden mixing: rms(total) = 0.89262E-02 rms(broyden)= 0.89249E-02 rms(prec ) = 0.17180E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7556 4.0329 2.3483 2.3483 1.1245 1.1245 0.9452 1.0606 1.0606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.59804977 -Hartree energ DENC = -3446.84951066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14757665 PAW double counting = 6580.65431388 -6482.70097931 entropy T*S EENTRO = 0.01637629 eigenvalues EBANDS = -672.03454354 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52272550 eV energy without entropy = -134.53910178 energy(sigma->0) = -134.52818426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.6899123E-02 (-0.2490115E-03) number of electron 64.0000034 magnetization augmentation part 0.4915053 magnetization Broyden mixing: rms(total) = 0.55218E-02 rms(broyden)= 0.55200E-02 rms(prec ) = 0.91023E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8348 4.8855 2.6793 2.2598 1.1393 1.1393 1.2366 1.2366 0.9682 0.9682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.59804977 -Hartree energ DENC = -3449.80225589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19151722 PAW double counting = 6584.36326706 -6486.40873888 entropy T*S EENTRO = 0.01620590 eigenvalues EBANDS = -669.13366123 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52962462 eV energy without entropy = -134.54583052 energy(sigma->0) = -134.53502659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.5669191E-02 (-0.1272611E-03) number of electron 64.0000034 magnetization augmentation part 0.4921168 magnetization Broyden mixing: rms(total) = 0.47250E-02 rms(broyden)= 0.47232E-02 rms(prec ) = 0.66742E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8436 5.6493 2.6239 2.3193 1.5173 1.1093 1.1093 0.9903 0.9903 1.0633 1.0633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.59804977 -Hartree energ DENC = -3450.45133223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18077254 PAW double counting = 6583.16482036 -6485.21139722 entropy T*S EENTRO = 0.01696386 eigenvalues EBANDS = -668.47916232 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53529381 eV energy without entropy = -134.55225767 energy(sigma->0) = -134.54094843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3493575E-02 (-0.3554525E-04) number of electron 64.0000034 magnetization augmentation part 0.4917685 magnetization Broyden mixing: rms(total) = 0.36107E-02 rms(broyden)= 0.36100E-02 rms(prec ) = 0.49745E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9532 6.5436 3.0385 2.2283 2.2283 1.2368 1.2368 1.0814 1.0814 0.9895 0.9101 0.9101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.59804977 -Hartree energ DENC = -3450.71179142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17775827 PAW double counting = 6589.26838416 -6491.31633974 entropy T*S EENTRO = 0.01688553 eigenvalues EBANDS = -668.21772539 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53878739 eV energy without entropy = -134.55567292 energy(sigma->0) = -134.54441590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2564220E-02 (-0.3889246E-04) number of electron 64.0000034 magnetization augmentation part 0.4916386 magnetization Broyden mixing: rms(total) = 0.12699E-02 rms(broyden)= 0.12688E-02 rms(prec ) = 0.22631E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9979 7.1707 3.4698 2.3528 2.3528 1.2150 1.2150 1.0910 1.0910 1.1764 0.9468 0.9468 0.9470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.59804977 -Hartree energ DENC = -3450.74479033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16819197 PAW double counting = 6592.16724571 -6494.21525783 entropy T*S EENTRO = 0.01657958 eigenvalues EBANDS = -668.17736191 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54135161 eV energy without entropy = -134.55793119 energy(sigma->0) = -134.54687813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1260655E-02 (-0.1243523E-04) number of electron 64.0000034 magnetization augmentation part 0.4914498 magnetization Broyden mixing: rms(total) = 0.17774E-02 rms(broyden)= 0.17766E-02 rms(prec ) = 0.22639E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0312 7.7805 3.6468 2.3711 2.3711 1.1145 1.1145 1.4084 1.4084 1.1804 1.1804 0.9532 0.9532 0.9237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.59804977 -Hartree energ DENC = -3450.83709269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16871748 PAW double counting = 6592.11126479 -6494.15971726 entropy T*S EENTRO = 0.01660056 eigenvalues EBANDS = -668.08642635 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54261226 eV energy without entropy = -134.55921282 energy(sigma->0) = -134.54814578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.7146372E-03 (-0.4355849E-05) number of electron 64.0000034 magnetization augmentation part 0.4914874 magnetization Broyden mixing: rms(total) = 0.55631E-03 rms(broyden)= 0.55606E-03 rms(prec ) = 0.91411E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1381 8.3147 4.5162 2.8397 2.5033 2.0880 1.1131 1.1131 1.1983 1.1983 1.0600 0.9380 1.0049 1.0228 1.0228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.59804977 -Hartree energ DENC = -3450.83987330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16743016 PAW double counting = 6590.13346948 -6492.18164617 entropy T*S EENTRO = 0.01665965 eigenvalues EBANDS = -668.08340793 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54332690 eV energy without entropy = -134.55998655 energy(sigma->0) = -134.54888011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 473 total energy-change (2. order) :-0.4314081E-03 (-0.5090917E-05) number of electron 64.0000034 magnetization augmentation part 0.4915840 magnetization Broyden mixing: rms(total) = 0.85522E-03 rms(broyden)= 0.85493E-03 rms(prec ) = 0.97626E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0627 8.3169 4.6336 2.8942 2.5559 2.1140 1.1082 1.1082 1.2183 1.2183 1.0878 1.0878 0.9611 0.9611 0.9302 0.7446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.59804977 -Hartree energ DENC = -3450.83326912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16691703 PAW double counting = 6589.00165347 -6491.04962744 entropy T*S EENTRO = 0.01673429 eigenvalues EBANDS = -668.09020774 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54375831 eV energy without entropy = -134.56049260 energy(sigma->0) = -134.54933640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 352 total energy-change (2. order) :-0.4937730E-04 (-0.3561214E-06) number of electron 64.0000034 magnetization augmentation part 0.4915858 magnetization Broyden mixing: rms(total) = 0.53214E-03 rms(broyden)= 0.53208E-03 rms(prec ) = 0.61430E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0720 8.4765 5.0462 2.8331 2.5511 2.0525 1.2545 1.2545 1.3087 1.3087 1.1692 1.1692 0.9189 0.9552 0.9552 0.9493 0.9493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.59804977 -Hartree energ DENC = -3450.83618733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16703749 PAW double counting = 6589.18672759 -6491.23454569 entropy T*S EENTRO = 0.01669866 eigenvalues EBANDS = -668.08757961 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54380768 eV energy without entropy = -134.56050634 energy(sigma->0) = -134.54937390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 329 total energy-change (2. order) :-0.5255236E-04 (-0.9704219E-06) number of electron 64.0000034 magnetization augmentation part 0.4915609 magnetization Broyden mixing: rms(total) = 0.30617E-03 rms(broyden)= 0.30598E-03 rms(prec ) = 0.36761E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1159 8.6574 5.6940 3.0035 2.3714 2.1166 2.1166 1.2472 1.2472 1.0944 1.0944 1.1888 1.1888 1.1826 0.9427 0.9427 0.9407 0.9407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.59804977 -Hartree energ DENC = -3450.83741768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16698358 PAW double counting = 6589.67496398 -6491.72275692 entropy T*S EENTRO = 0.01665285 eigenvalues EBANDS = -668.08632726 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54386024 eV energy without entropy = -134.56051309 energy(sigma->0) = -134.54941119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 328 total energy-change (2. order) :-0.3111996E-04 (-0.2179194E-06) number of electron 64.0000034 magnetization augmentation part 0.4915597 magnetization Broyden mixing: rms(total) = 0.10496E-03 rms(broyden)= 0.10485E-03 rms(prec ) = 0.13554E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1523 9.0090 6.1396 3.5305 2.5617 2.3672 2.0894 1.2424 1.2424 1.1070 1.1070 1.1841 1.1841 1.0383 1.0383 1.0853 0.9860 0.9143 0.9143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.59804977 -Hartree energ DENC = -3450.84317565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16716676 PAW double counting = 6589.83356221 -6491.88148772 entropy T*S EENTRO = 0.01667108 eigenvalues EBANDS = -668.08066924 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54389136 eV energy without entropy = -134.56056243 energy(sigma->0) = -134.54944838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1645558E-04 (-0.1780286E-06) number of electron 64.0000034 magnetization augmentation part 0.4915459 magnetization Broyden mixing: rms(total) = 0.79809E-04 rms(broyden)= 0.79742E-04 rms(prec ) = 0.92489E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1126 9.0417 6.2318 3.5229 2.5768 2.1713 2.1713 1.3071 1.3071 1.1273 1.1273 1.2003 1.2003 1.2791 1.2791 0.9583 0.9583 0.8924 0.8936 0.8936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.59804977 -Hartree energ DENC = -3450.84468448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16720156 PAW double counting = 6589.84160017 -6491.88954283 entropy T*S EENTRO = 0.01667090 eigenvalues EBANDS = -668.07919433 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54390781 eV energy without entropy = -134.56057871 energy(sigma->0) = -134.54946478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 360 total energy-change (2. order) :-0.3294009E-05 (-0.3570018E-07) number of electron 64.0000034 magnetization augmentation part 0.4915459 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.59804977 -Hartree energ DENC = -3450.84402642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16711612 PAW double counting = 6589.78095893 -6491.82886670 entropy T*S EENTRO = 0.01666591 eigenvalues EBANDS = -668.07980014 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54391111 eV energy without entropy = -134.56057701 energy(sigma->0) = -134.54946641 -------------------------------------------------------------------------------------------------------- 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 -72.3692 2 -71.9255 3 -72.1812 4 -93.2690 5 -92.9359 6 -93.0297 7 -92.7389 8 -92.6729 9 -92.6058 10 -80.1323 11 -40.1416 12 -40.0692 13 -40.1706 14 -40.0248 15 -40.0369 16 -40.1463 17 -40.2869 18 -40.1713 19 -44.4687 20 -39.6617 21 -39.6797 22 -39.9450 23 -39.8190 24 -39.8030 25 -39.7136 26 -39.7793 27 -39.7644 28 -42.8862 29 -42.7401 E-fermi : -5.0699 XC(G=0): -1.8722 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spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.792 16.559 -0.000 -0.000 -0.000 0.001 0.000 -0.000 16.559 19.882 0.000 -0.000 -0.000 0.001 0.000 -0.000 -0.000 0.000 -7.142 -0.002 -0.001 -9.863 -0.004 -0.001 -0.000 -0.000 -0.002 -7.094 -0.008 -0.004 -9.787 -0.013 -0.000 -0.000 -0.001 -0.008 -7.142 -0.001 -0.013 -9.863 0.001 0.001 -9.863 -0.004 -0.001 -12.964 -0.006 -0.002 0.000 0.000 -0.004 -9.787 -0.013 -0.006 -12.845 -0.021 -0.000 -0.000 -0.001 -0.013 -9.863 -0.002 -0.021 -12.963 total augmentation occupancy for first ion, spin component: 1 7.512 -3.436 -0.021 -0.003 0.016 0.004 -0.001 -0.006 -3.436 1.649 0.029 0.007 -0.010 -0.004 0.000 0.004 -0.021 0.029 2.360 0.014 0.023 -0.432 -0.008 -0.006 -0.003 0.007 0.014 2.058 0.054 -0.008 -0.243 -0.033 0.016 -0.010 0.023 0.054 2.352 -0.006 -0.033 -0.430 0.004 -0.004 -0.432 -0.008 -0.006 0.087 0.002 0.002 -0.001 0.000 -0.008 -0.243 -0.033 0.002 0.033 0.010 -0.006 0.004 -0.006 -0.033 -0.430 0.002 0.010 0.086 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 2164.80333 -221.73453 -232.47264 205.03483 -66.45982 13.58285 Hartree 2506.41165 487.62077 456.81155 111.40588 -51.10968 5.83038 E(xc) -230.17662 -230.84742 -230.77134 0.20295 -0.02139 0.12061 Local -5311.10266 -920.17641 -878.00495 -312.81542 118.02857 -14.28239 n-local 108.83472 106.73437 104.42600 1.32717 0.63376 0.27642 augment -20.33893 -20.08256 -20.90814 0.07617 0.22282 -0.27047 Kinetic 772.80083 789.63068 792.22289 -5.04995 -1.34072 -5.25789 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.2983934 -3.3858078 -3.2273369 0.1816346 -0.0464580 -0.0004916 in kB -2.4465792 -2.5114187 -2.3938732 0.1347272 -0.0344602 -0.0003646 external PRESSURE = -2.4506237 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 ----------------------------------------------------------------------------------------------- 0.440E+02 0.222E+02 -.178E+02 -.440E+02 -.208E+02 0.182E+02 0.104E-01 -.141E+01 -.378E+00 -.146E-04 0.412E-04 -.649E-04 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0.800E+01 0.444E+02 -.138E+02 -.875E+01 -.473E+02 0.134E+02 0.755E+00 0.294E+01 0.369E+00 -.324E-04 -.192E-04 0.312E-04 0.306E+02 0.715E+02 0.390E+02 -.333E+02 -.776E+02 -.417E+02 0.271E+01 0.614E+01 0.272E+01 -.586E-04 -.989E-04 -.639E-04 0.474E+02 -.463E+02 0.310E+01 -.524E+02 0.513E+02 -.223E+01 0.509E+01 -.504E+01 -.872E+00 -.833E-04 0.701E-04 -.231E-05 ----------------------------------------------------------------------------------------------- 0.303E+02 -.455E+01 0.148E+02 0.711E-14 0.149E-12 0.822E-13 -.303E+02 0.456E+01 -.148E+02 -.622E-03 0.326E-03 -.575E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.93593 5.75636 6.27062 0.004148 -0.005163 -0.008765 11.55118 5.69095 6.57924 -0.018632 0.006190 -0.005480 9.27251 5.17993 4.98243 -0.146626 0.031945 -0.003554 4.96854 7.13513 6.50997 0.022036 0.006353 0.010109 2.20991 5.88294 5.97968 0.005372 0.006791 -0.010667 4.61029 4.13539 6.32863 0.010251 -0.002168 0.003331 10.96037 5.48308 4.94464 0.049896 0.007187 0.000621 13.09835 6.42501 6.90690 -0.011188 0.006521 -0.007170 10.58448 5.08296 7.90607 0.002560 0.003856 -0.002302 6.06467 7.36731 5.27708 0.021030 -0.025263 0.017919 4.08777 8.32788 6.67442 0.006216 -0.010856 0.001764 5.85268 6.90477 7.68430 -0.003823 -0.001839 -0.006656 1.84434 7.32885 5.94711 0.003796 0.002324 -0.005697 1.44338 5.19594 7.05965 0.012012 -0.005190 -0.000286 1.84220 5.25123 4.67564 0.002768 -0.000772 -0.001305 5.54433 3.88663 5.18893 0.000920 -0.003908 -0.000080 3.47187 3.17289 6.23481 0.002489 0.000082 0.007947 5.35430 3.92095 7.60487 0.003360 -0.001543 -0.000373 5.71492 7.62799 4.41000 0.005897 0.000876 -0.022812 11.33333 6.71601 4.18618 -0.000775 0.002866 0.000052 11.57380 4.28684 4.29000 -0.013358 0.001612 -0.000698 13.77094 6.69676 5.59731 -0.003540 -0.003326 0.009064 13.97208 5.51869 7.70955 -0.018668 -0.009039 0.011781 12.96768 7.71473 7.65194 -0.006012 0.010311 0.002271 9.33509 5.87013 8.12414 -0.008685 0.002936 -0.004890 11.43393 5.21404 9.13249 -0.000525 0.000496 0.002171 10.22151 3.64602 7.72536 0.001621 -0.007475 0.001402 8.89151 4.32187 4.59475 0.002922 0.033208 0.012884 8.55461 5.89436 5.10033 0.074538 -0.047011 -0.000582 ----------------------------------------------------------------------------------- total drift: 0.015558 0.004429 0.006196 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5439111055 eV energy without entropy= -134.5605770124 energy(sigma->0) = -134.54946641 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.195 0.006 3.170 2 0.969 2.198 0.006 3.174 3 0.956 2.249 0.013 3.218 4 0.681 0.970 0.262 1.912 5 0.693 0.988 0.167 1.849 6 0.692 0.993 0.164 1.849 7 0.679 0.982 0.241 1.902 8 0.691 0.992 0.170 1.853 9 0.691 0.987 0.169 1.846 10 1.246 2.940 0.010 4.196 11 0.151 0.001 0.000 0.152 12 0.152 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 0.155 0.006 0.000 0.161 20 0.151 0.001 0.000 0.152 21 0.152 0.001 0.000 0.152 22 0.150 0.001 0.000 0.151 23 0.150 0.001 0.000 0.151 24 0.150 0.001 0.000 0.151 25 0.150 0.001 0.000 0.151 26 0.150 0.001 0.000 0.151 27 0.150 0.001 0.000 0.151 28 0.160 0.004 0.000 0.165 29 0.158 0.004 0.000 0.163 -------------------------------------------------- tot 11.15 15.52 1.21 27.87 total amount of memory used by VASP MPI-rank0 411354. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3187. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 149.254 User time (sec): 148.154 System time (sec): 1.100 Elapsed time (sec): 149.628 Maximum memory used (kb): 1196652. Average memory used (kb): N/A Minor page faults: 165205 Major page faults: 0 Voluntary context switches: 3252