vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.26 22:25:19 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.75 1.11 0.73 0.32 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE N 08Apr2002 : energy of atom 1 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.274 0.471 0.521- 4 1.74 5 1.76 6 1.76 2 0.759 0.482 0.549- 8 1.74 9 1.75 7 1.75 3 0.607 0.440 0.416- 28 1.01 29 1.02 7 1.72 4 0.343 0.586 0.542- 12 1.48 11 1.49 10 1.67 1 1.74 5 0.159 0.482 0.497- 13 1.49 14 1.49 15 1.49 1 1.76 6 0.319 0.336 0.526- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.719 0.465 0.413- 21 1.49 20 1.50 3 1.72 2 1.75 8 0.862 0.544 0.576- 23 1.50 22 1.50 24 1.50 2 1.74 9 0.695 0.432 0.660- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.416 0.605 0.439- 19 0.97 4 1.67 11 0.284 0.685 0.555- 4 1.49 12 0.402 0.567 0.639- 4 1.48 13 0.135 0.602 0.494- 5 1.49 14 0.108 0.424 0.587- 5 1.49 15 0.135 0.429 0.389- 5 1.49 16 0.381 0.315 0.431- 6 1.49 17 0.243 0.256 0.519- 6 1.49 18 0.369 0.318 0.633- 6 1.49 19 0.393 0.627 0.367- 10 0.97 20 0.745 0.568 0.350- 7 1.50 21 0.760 0.365 0.358- 7 1.49 22 0.907 0.566 0.467- 8 1.50 23 0.921 0.468 0.643- 8 1.50 24 0.853 0.651 0.639- 8 1.50 25 0.611 0.497 0.678- 9 1.49 26 0.751 0.443 0.762- 9 1.50 27 0.670 0.312 0.645- 9 1.49 28 0.582 0.368 0.384- 3 1.01 29 0.559 0.500 0.426- 3 1.02 LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.274226780 0.471107680 0.521457360 0.759048900 0.482409150 0.549268810 0.606913560 0.439987860 0.416159090 0.343103130 0.585819900 0.541738570 0.159082520 0.481583060 0.497209940 0.319223590 0.335920580 0.526310770 0.719492150 0.464966170 0.413004810 0.862207570 0.543565150 0.576399670 0.694638060 0.431800060 0.659747060 0.416465240 0.604697690 0.438685270 0.284423630 0.685185250 0.555095760 0.401978930 0.566645740 0.639286900 0.134752250 0.602070720 0.494428060 0.107872130 0.424317360 0.587235730 0.134652870 0.428808530 0.388630250 0.381415330 0.315113880 0.431297260 0.243312650 0.255746610 0.518610890 0.368756300 0.318029130 0.632615460 0.392984120 0.626858390 0.366540990 0.744563690 0.567789510 0.349860420 0.760486180 0.365409660 0.358467240 0.907043650 0.566277190 0.467411800 0.920587150 0.467966610 0.643392870 0.853481230 0.650998590 0.638713690 0.611286180 0.497312860 0.677988470 0.751241810 0.442636800 0.762048540 0.670450070 0.311938500 0.644811150 0.581639420 0.368481670 0.383964490 0.559104850 0.499524050 0.426039240 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) 0.27422678 0.47110768 0.52145736 0.75904890 0.48240915 0.54926881 0.60691356 0.43998786 0.41615909 0.34310313 0.58581990 0.54173857 0.15908252 0.48158306 0.49720994 0.31922359 0.33592058 0.52631077 0.71949215 0.46496617 0.41300481 0.86220757 0.54356515 0.57639967 0.69463806 0.43180006 0.65974706 0.41646524 0.60469769 0.43868527 0.28442363 0.68518525 0.55509576 0.40197893 0.56664574 0.63928690 0.13475225 0.60207072 0.49442806 0.10787213 0.42431736 0.58723573 0.13465287 0.42880853 0.38863025 0.38141533 0.31511388 0.43129726 0.24331265 0.25574661 0.51861089 0.36875630 0.31802913 0.63261546 0.39298412 0.62685839 0.36654099 0.74456369 0.56778951 0.34986042 0.76048618 0.36540966 0.35846724 0.90704365 0.56627719 0.46741180 0.92058715 0.46796661 0.64339287 0.85348123 0.65099859 0.63871369 0.61128618 0.49731286 0.67798847 0.75124181 0.44263680 0.76204854 0.67045007 0.31193850 0.64481115 0.58163942 0.36848167 0.38396449 0.55910485 0.49952405 0.42603924 position of ions in cartesian coordinates (Angst): 4.11340170 5.65329216 6.25748832 11.38573350 5.78890980 6.59122572 9.10370340 5.27985432 4.99390908 5.14654695 7.02983880 6.50086284 2.38623780 5.77899672 5.96651928 4.78835385 4.03104696 6.31572924 10.79238225 5.57959404 4.95605772 12.93311355 6.52278180 6.91679604 10.41957090 5.18160072 7.91696472 6.24697860 7.25637228 5.26422324 4.26635445 8.22222300 6.66114912 6.02968395 6.79974888 7.67144280 2.02128375 7.22484864 5.93313672 1.61808195 5.09180832 7.04682876 2.01979305 5.14570236 4.66356300 5.72122995 3.78136656 5.17556712 3.64968975 3.06895932 6.22333068 5.53134450 3.81634956 7.59138552 5.89476180 7.52230068 4.39849188 11.16845535 6.81347412 4.19832504 11.40729270 4.38491592 4.30160688 13.60565475 6.79532628 5.60894160 13.80880725 5.61559932 7.72071444 12.80221845 7.81198308 7.66456428 9.16929270 5.96775432 8.13586164 11.26862715 5.31164160 9.14458248 10.05675105 3.74326200 7.73773380 8.72459130 4.42178004 4.60757388 8.38657275 5.99428860 5.11247088 -------------------------------------------------------------------------------------------------------- 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 411361. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3194. 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 2440 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) : 0.4039830E+03 (-0.1591338E+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 = 1763.37943734 -Hartree energ DENC = -3277.14664976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49753935 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00597186 eigenvalues EBANDS = -342.40678338 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 403.98295324 eV energy without entropy = 403.98892510 energy(sigma->0) = 403.98494386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4173826E+03 (-0.3984287E+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 = 1763.37943734 -Hartree energ DENC = -3277.14664976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49753935 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00290952 eigenvalues EBANDS = -759.79824450 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -13.39962650 eV energy without entropy = -13.40253602 energy(sigma->0) = -13.40059634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1271651E+03 (-0.1265129E+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 = 1763.37943734 -Hartree energ DENC = -3277.14664976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49753935 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01301453 eigenvalues EBANDS = -886.97348267 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.56475966 eV energy without entropy = -140.57777419 energy(sigma->0) = -140.56909784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8437714E+01 (-0.8420186E+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 = 1763.37943734 -Hartree energ DENC = -3277.14664976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49753935 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01900752 eigenvalues EBANDS = -895.41718993 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.00247393 eV energy without entropy = -149.02148145 energy(sigma->0) = -149.00880977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2285843E+00 (-0.2284733E+00) number of electron 64.0000003 magnetization augmentation part 1.0292235 magnetization Broyden mixing: rms(total) = 0.24781E+01 rms(broyden)= 0.24769E+01 rms(prec ) = 0.27923E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.37943734 -Hartree energ DENC = -3277.14664976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49753935 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01938519 eigenvalues EBANDS = -895.64615189 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.23105822 eV energy without entropy = -149.25044341 energy(sigma->0) = -149.23751995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.1239728E+02 (-0.3760558E+01) number of electron 64.0000008 magnetization augmentation part 0.5824932 magnetization Broyden mixing: rms(total) = 0.13083E+01 rms(broyden)= 0.13080E+01 rms(prec ) = 0.14005E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2639 1.2639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.37943734 -Hartree energ DENC = -3390.80246937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.35216774 PAW double counting = 3164.24741363 -3065.54751325 entropy T*S EENTRO = 0.02702676 eigenvalues EBANDS = -776.13583711 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.83378282 eV energy without entropy = -136.86080958 energy(sigma->0) = -136.84279174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1453999E+01 (-0.4690748E+00) number of electron 64.0000009 magnetization augmentation part 0.4620119 magnetization Broyden mixing: rms(total) = 0.60137E+00 rms(broyden)= 0.60117E+00 rms(prec ) = 0.66372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3268 1.2443 1.4093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.37943734 -Hartree energ DENC = -3434.67304680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.09339921 PAW double counting = 5293.21126919 -5194.98932934 entropy T*S EENTRO = 0.02327289 eigenvalues EBANDS = -734.07077794 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.37978401 eV energy without entropy = -135.40305691 energy(sigma->0) = -135.38754164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6310174E+00 (-0.9271992E-01) number of electron 64.0000008 magnetization augmentation part 0.4921849 magnetization Broyden mixing: rms(total) = 0.20917E+00 rms(broyden)= 0.20914E+00 rms(prec ) = 0.24960E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4837 2.2235 1.1139 1.1139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.37943734 -Hartree energ DENC = -3455.51131396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.96947661 PAW double counting = 6193.81049077 -6095.79057672 entropy T*S EENTRO = 0.01978196 eigenvalues EBANDS = -714.27205407 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.74876663 eV energy without entropy = -134.76854859 energy(sigma->0) = -134.75536062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1544448E+00 (-0.2887515E-01) number of electron 64.0000008 magnetization augmentation part 0.4980955 magnetization Broyden mixing: rms(total) = 0.59748E-01 rms(broyden)= 0.59701E-01 rms(prec ) = 0.95343E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3749 2.2095 1.1575 1.1575 0.9751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.37943734 -Hartree energ DENC = -3476.80218162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.45600909 PAW double counting = 6651.72158556 -6553.83717106 entropy T*S EENTRO = 0.01780307 eigenvalues EBANDS = -694.17579570 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59432188 eV energy without entropy = -134.61212495 energy(sigma->0) = -134.60025623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.1990705E-01 (-0.4936517E-02) number of electron 64.0000008 magnetization augmentation part 0.4920996 magnetization Broyden mixing: rms(total) = 0.40139E-01 rms(broyden)= 0.40121E-01 rms(prec ) = 0.68351E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4552 1.9888 1.9888 0.9561 1.1711 1.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.37943734 -Hartree energ DENC = -3483.90198200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.73476341 PAW double counting = 6651.09546664 -6553.20470560 entropy T*S EENTRO = 0.01700380 eigenvalues EBANDS = -687.34038984 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57441482 eV energy without entropy = -134.59141862 energy(sigma->0) = -134.58008276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) : 0.9119867E-02 (-0.9586794E-03) number of electron 64.0000008 magnetization augmentation part 0.4913561 magnetization Broyden mixing: rms(total) = 0.17229E-01 rms(broyden)= 0.17225E-01 rms(prec ) = 0.43040E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5474 2.4943 2.4943 1.0159 1.0159 1.1319 1.1319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.37943734 -Hartree energ DENC = -3489.32273991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.87845879 PAW double counting = 6612.41056215 -6514.48642927 entropy T*S EENTRO = 0.01837195 eigenvalues EBANDS = -682.08894744 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56529496 eV energy without entropy = -134.58366690 energy(sigma->0) = -134.57141894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.5528742E-02 (-0.8177409E-03) number of electron 64.0000008 magnetization augmentation part 0.4913132 magnetization Broyden mixing: rms(total) = 0.12782E-01 rms(broyden)= 0.12780E-01 rms(prec ) = 0.27589E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6265 3.0247 2.5909 0.9496 1.2322 1.2322 1.1778 1.1778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.37943734 -Hartree energ DENC = -3496.04139181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.09115404 PAW double counting = 6599.04993191 -6501.10790125 entropy T*S EENTRO = 0.01836802 eigenvalues EBANDS = -675.59535590 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55976621 eV energy without entropy = -134.57813423 energy(sigma->0) = -134.56588889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.4793544E-02 (-0.6482826E-03) number of electron 64.0000008 magnetization augmentation part 0.4908210 magnetization Broyden mixing: rms(total) = 0.10543E-01 rms(broyden)= 0.10540E-01 rms(prec ) = 0.17206E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6794 3.6350 2.3740 2.1948 1.1085 1.1085 0.9478 1.0333 1.0333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.37943734 -Hartree energ DENC = -3500.25705015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.13979091 PAW double counting = 6569.65401740 -6471.69800002 entropy T*S EENTRO = 0.01720873 eigenvalues EBANDS = -671.44595540 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56455976 eV energy without entropy = -134.58176849 energy(sigma->0) = -134.57029600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.5716002E-02 (-0.2083478E-03) number of electron 64.0000008 magnetization augmentation part 0.4916018 magnetization Broyden mixing: rms(total) = 0.61053E-02 rms(broyden)= 0.61026E-02 rms(prec ) = 0.10087E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8177 4.8306 2.6306 2.2319 1.2570 1.2570 0.9744 0.9744 1.1017 1.1017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.37943734 -Hartree energ DENC = -3502.25450615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17478454 PAW double counting = 6577.57653254 -6479.62176878 entropy T*S EENTRO = 0.01762018 eigenvalues EBANDS = -669.48836687 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57027576 eV energy without entropy = -134.58789594 energy(sigma->0) = -134.57614915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5118226E-02 (-0.1781685E-03) number of electron 64.0000008 magnetization augmentation part 0.4918080 magnetization Broyden mixing: rms(total) = 0.49218E-02 rms(broyden)= 0.49179E-02 rms(prec ) = 0.72026E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8092 5.5850 2.5729 2.2938 1.2164 1.2164 1.1756 0.9678 0.9678 1.0483 1.0483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.37943734 -Hartree energ DENC = -3503.20876533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17246234 PAW double counting = 6576.10008019 -6478.14599980 entropy T*S EENTRO = 0.01825928 eigenvalues EBANDS = -668.53685945 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57539399 eV energy without entropy = -134.59365327 energy(sigma->0) = -134.58148041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2890396E-02 (-0.3316761E-04) number of electron 64.0000008 magnetization augmentation part 0.4917048 magnetization Broyden mixing: rms(total) = 0.30436E-02 rms(broyden)= 0.30428E-02 rms(prec ) = 0.48413E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9001 6.2657 2.8595 2.3458 1.8681 1.2678 1.2678 1.0818 1.0818 1.0655 0.8984 0.8984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.37943734 -Hartree energ DENC = -3503.32755758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16498699 PAW double counting = 6579.95653832 -6482.00224097 entropy T*S EENTRO = 0.01795322 eigenvalues EBANDS = -668.41339313 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57828438 eV energy without entropy = -134.59623761 energy(sigma->0) = -134.58426879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3867529E-02 (-0.5279923E-04) number of electron 64.0000008 magnetization augmentation part 0.4916997 magnetization Broyden mixing: rms(total) = 0.17011E-02 rms(broyden)= 0.17003E-02 rms(prec ) = 0.27117E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9716 7.0726 3.4090 2.4291 2.2743 1.0400 1.0400 1.1791 1.1791 1.1011 0.9373 0.9991 0.9991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.37943734 -Hartree energ DENC = -3503.44191097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15360873 PAW double counting = 6583.48831832 -6485.53435460 entropy T*S EENTRO = 0.01782918 eigenvalues EBANDS = -668.29107135 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58215191 eV energy without entropy = -134.59998110 energy(sigma->0) = -134.58809497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1373146E-02 (-0.1189066E-04) number of electron 64.0000008 magnetization augmentation part 0.4913986 magnetization Broyden mixing: rms(total) = 0.17253E-02 rms(broyden)= 0.17248E-02 rms(prec ) = 0.22901E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9816 7.5780 3.5272 2.3575 2.3575 1.1035 1.1035 1.2137 1.2137 1.2418 1.2418 0.9484 0.9484 0.9257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.37943734 -Hartree energ DENC = -3503.55263789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15372345 PAW double counting = 6584.02257975 -6486.06959667 entropy T*S EENTRO = 0.01786739 eigenvalues EBANDS = -668.18088987 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58352506 eV energy without entropy = -134.60139245 energy(sigma->0) = -134.58948086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.6862229E-03 (-0.7699024E-05) number of electron 64.0000008 magnetization augmentation part 0.4912574 magnetization Broyden mixing: rms(total) = 0.10144E-02 rms(broyden)= 0.10137E-02 rms(prec ) = 0.13933E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9589 7.7787 3.7524 2.4222 2.4222 1.0833 1.0833 1.3645 1.3645 1.2219 1.2219 0.9242 0.9242 0.9303 0.9303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.37943734 -Hartree energ DENC = -3503.56689063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15269067 PAW double counting = 6581.71663272 -6483.76369650 entropy T*S EENTRO = 0.01798154 eigenvalues EBANDS = -668.16635785 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58421128 eV energy without entropy = -134.60219282 energy(sigma->0) = -134.59020513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.3882471E-03 (-0.2632553E-05) number of electron 64.0000008 magnetization augmentation part 0.4913976 magnetization Broyden mixing: rms(total) = 0.78607E-03 rms(broyden)= 0.78580E-03 rms(prec ) = 0.10090E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0474 8.2105 4.6314 2.7715 2.4815 2.1169 1.0616 1.0616 1.2250 1.2250 1.0628 1.0628 1.0327 0.8925 0.9376 0.9376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.37943734 -Hartree energ DENC = -3503.55245973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15168196 PAW double counting = 6580.64811430 -6482.69476389 entropy T*S EENTRO = 0.01797285 eigenvalues EBANDS = -668.18057380 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58459953 eV energy without entropy = -134.60257238 energy(sigma->0) = -134.59059048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 353 total energy-change (2. order) :-0.2384295E-03 (-0.1574315E-05) number of electron 64.0000008 magnetization augmentation part 0.4914861 magnetization Broyden mixing: rms(total) = 0.62016E-03 rms(broyden)= 0.62004E-03 rms(prec ) = 0.74009E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0510 8.5051 5.0073 2.8861 2.4381 2.0622 1.1291 1.1291 1.2474 1.2474 1.0986 1.0986 1.0300 0.9326 0.9530 1.0257 1.0257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.37943734 -Hartree energ DENC = -3503.55786186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15211118 PAW double counting = 6580.10299942 -6482.14940058 entropy T*S EENTRO = 0.01796090 eigenvalues EBANDS = -668.17607579 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58483796 eV energy without entropy = -134.60279886 energy(sigma->0) = -134.59082492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.6845254E-04 (-0.8411504E-06) number of electron 64.0000008 magnetization augmentation part 0.4914825 magnetization Broyden mixing: rms(total) = 0.19096E-03 rms(broyden)= 0.19067E-03 rms(prec ) = 0.26797E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0721 8.6100 5.5719 2.9572 2.4666 1.9911 1.9911 1.0931 1.0931 1.0674 1.0674 1.1721 1.1721 1.2470 0.9713 0.9713 0.8918 0.8918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.37943734 -Hartree energ DENC = -3503.56436147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15230718 PAW double counting = 6580.62937375 -6482.67575236 entropy T*S EENTRO = 0.01790773 eigenvalues EBANDS = -668.16981002 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58490641 eV energy without entropy = -134.60281414 energy(sigma->0) = -134.59087565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4739807E-04 (-0.6111459E-06) number of electron 64.0000008 magnetization augmentation part 0.4914330 magnetization Broyden mixing: rms(total) = 0.37068E-03 rms(broyden)= 0.37055E-03 rms(prec ) = 0.41965E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0927 8.8619 5.9042 3.2281 2.5751 2.1732 2.1732 1.1616 1.1616 1.0862 1.0862 1.2152 1.2152 1.0149 1.0149 1.0372 0.9514 0.9514 0.8561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.37943734 -Hartree energ DENC = -3503.57177980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15249321 PAW double counting = 6580.97968733 -6483.02612106 entropy T*S EENTRO = 0.01790179 eigenvalues EBANDS = -668.16256406 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58495381 eV energy without entropy = -134.60285560 energy(sigma->0) = -134.59092107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1853736E-04 (-0.1683617E-06) number of electron 64.0000008 magnetization augmentation part 0.4914333 magnetization Broyden mixing: rms(total) = 0.23467E-03 rms(broyden)= 0.23464E-03 rms(prec ) = 0.26770E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1093 8.9545 6.2698 3.5519 2.6574 2.3635 1.6953 1.6953 1.1076 1.1076 1.2926 1.2926 1.1644 1.1644 1.0645 1.0645 0.9429 0.9429 0.8987 0.8457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.37943734 -Hartree energ DENC = -3503.57074110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15231988 PAW double counting = 6580.91156386 -6482.95798868 entropy T*S EENTRO = 0.01791558 eigenvalues EBANDS = -668.16347067 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58497235 eV energy without entropy = -134.60288793 energy(sigma->0) = -134.59094421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7271175E-05 (-0.2835937E-06) number of electron 64.0000008 magnetization augmentation part 0.4914333 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.37943734 -Hartree energ DENC = -3503.56668157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15207779 PAW double counting = 6580.77210951 -6482.81854637 entropy T*S EENTRO = 0.01794018 eigenvalues EBANDS = -668.16730793 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58497962 eV energy without entropy = -134.60291979 energy(sigma->0) = -134.59095967 -------------------------------------------------------------------------------------------------------- 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 -72.4070 2 -71.8991 3 -72.1008 4 -93.3184 5 -92.9731 6 -93.0580 7 -92.7006 8 -92.6486 9 -92.5797 10 -80.2060 11 -40.1989 12 -40.1281 13 -40.1992 14 -40.0496 15 -40.0685 16 -40.1800 17 -40.3113 18 -40.1978 19 -44.5181 20 -39.6234 21 -39.6508 22 -39.9108 23 -39.7874 24 -39.7711 25 -39.6858 26 -39.7492 27 -39.7349 28 -42.8351 29 -42.6097 E-fermi : -5.0383 XC(G=0): -1.8701 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-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 2174.90175 -202.09058 -209.43364 188.71964 -66.41318 19.97797 Hartree 2513.49688 507.42648 482.65976 99.02300 -51.49430 11.70295 E(xc) -230.17381 -230.81883 -230.75808 0.18800 -0.02183 0.12042 Local -5328.33297 -959.49537 -926.93815 -284.20946 118.29592 -26.54326 n-local 108.88598 106.62681 104.38403 1.34728 0.67536 0.32777 augment -20.35276 -20.07463 -20.89957 0.08303 0.22541 -0.27471 Kinetic 772.52962 789.61995 792.25453 -4.98175 -1.27201 -5.23935 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.5760146 -3.3368774 -3.2618288 0.1697481 -0.0046143 0.0717997 in kB -2.6525044 -2.4751247 -2.4194575 0.1259105 -0.0034226 0.0532574 external PRESSURE = -2.5156955 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 ----------------------------------------------------------------------------------------------- 0.540E+02 0.230E+02 -.183E+02 -.540E+02 -.217E+02 0.186E+02 0.198E-01 -.139E+01 -.312E+00 -.165E-03 0.141E-04 0.395E-04 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0.651E+01 0.446E+02 -.142E+02 -.726E+01 -.476E+02 0.138E+02 0.751E+00 0.294E+01 0.365E+00 0.136E-04 0.484E-04 0.346E-04 0.282E+02 0.726E+02 0.400E+02 -.309E+02 -.788E+02 -.427E+02 0.271E+01 0.617E+01 0.273E+01 0.270E-04 0.200E-04 -.961E-05 0.418E+02 -.448E+02 0.405E+01 -.470E+02 0.499E+02 -.317E+01 0.512E+01 -.506E+01 -.879E+00 0.757E-04 -.405E-04 -.277E-04 ----------------------------------------------------------------------------------------------- 0.294E+02 -.448E+01 0.147E+02 -.355E-13 -.711E-13 0.204E-13 -.294E+02 0.450E+01 -.147E+02 -.881E-03 0.314E-03 -.123E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.11340 5.65329 6.25749 -0.012286 -0.029531 -0.004884 11.38573 5.78891 6.59123 -0.011850 0.000278 -0.033858 9.10370 5.27985 4.99391 -0.023511 0.040530 0.011906 5.14655 7.02984 6.50086 0.035068 0.005403 -0.073559 2.38624 5.77900 5.96652 0.015313 0.006765 0.007726 4.78835 4.03105 6.31573 -0.006928 0.016607 -0.012444 10.79238 5.57959 4.95606 0.006891 0.026738 0.001009 12.93311 6.52278 6.91680 0.011367 0.003617 0.022031 10.41957 5.18160 7.91696 -0.011066 -0.015455 0.025068 6.24698 7.25637 5.26422 -0.031624 -0.017449 0.034251 4.26635 8.22222 6.66115 0.010082 0.008224 -0.004083 6.02968 6.79975 7.67144 0.028423 -0.007992 0.037595 2.02128 7.22485 5.93314 0.001554 0.003476 -0.007043 1.61808 5.09181 7.04683 0.002079 0.003205 -0.001993 2.01979 5.14570 4.66356 0.003785 -0.004338 -0.006961 5.72123 3.78137 5.17557 0.000942 -0.001547 -0.002869 3.64969 3.06896 6.22333 -0.001272 0.000764 0.004480 5.53134 3.81635 7.59139 0.012156 0.000414 0.010332 5.89476 7.52230 4.39849 0.024967 -0.011990 0.015987 11.16846 6.81347 4.19833 -0.005454 -0.010157 0.006661 11.40729 4.38492 4.30161 -0.007533 -0.011391 -0.003565 13.60565 6.79533 5.60894 -0.001574 0.001678 -0.005802 13.80881 5.61560 7.72071 -0.012596 0.002955 -0.007494 12.80222 7.81198 7.66456 -0.003321 -0.004792 -0.002676 9.16929 5.96775 8.13586 -0.003766 -0.000787 -0.002318 11.26863 5.31164 9.14458 -0.005070 0.001224 -0.004357 10.05675 3.74326 7.73773 0.003430 0.006594 0.000997 8.72459 4.42178 4.60757 -0.022785 -0.010986 -0.005705 8.38657 5.99429 5.11247 0.004578 -0.002059 0.001568 ----------------------------------------------------------------------------------- total drift: 0.012505 0.017609 -0.014041 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5849796165 eV energy without entropy= -134.6029197917 energy(sigma->0) = -134.59095967 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.969 2.194 0.006 3.169 2 0.969 2.198 0.006 3.174 3 0.956 2.251 0.013 3.220 4 0.681 0.969 0.260 1.911 5 0.693 0.988 0.167 1.847 6 0.693 0.992 0.164 1.849 7 0.678 0.982 0.240 1.900 8 0.690 0.992 0.170 1.852 9 0.690 0.987 0.169 1.846 10 1.246 2.939 0.010 4.195 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.153 13 0.150 0.001 0.000 0.151 14 0.150 0.001 0.000 0.151 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 18 0.150 0.001 0.000 0.150 19 0.154 0.006 0.000 0.160 20 0.151 0.001 0.000 0.152 21 0.152 0.001 0.000 0.152 22 0.150 0.001 0.000 0.151 23 0.150 0.001 0.000 0.151 24 0.150 0.001 0.000 0.151 25 0.150 0.001 0.000 0.151 26 0.150 0.001 0.000 0.151 27 0.150 0.001 0.000 0.151 28 0.161 0.004 0.000 0.165 29 0.158 0.004 0.000 0.162 -------------------------------------------------- tot 11.15 15.52 1.21 27.87 total amount of memory used by VASP MPI-rank0 411361. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3194. 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): 150.085 User time (sec): 148.933 System time (sec): 1.152 Elapsed time (sec): 150.543 Maximum memory used (kb): 1187536. Average memory used (kb): N/A Minor page faults: 155822 Major page faults: 0 Voluntary context switches: 4060