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 21:38:30 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 1.02 29 1.02 7 1.72 4 0.343 0.586 0.542- 12 1.49 11 1.49 10 1.67 1 1.74 5 0.159 0.481 0.497- 13 1.49 14 1.49 15 1.50 1 1.76 6 0.319 0.336 0.526- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.720 0.465 0.413- 20 1.50 21 1.50 3 1.72 2 1.75 8 0.862 0.544 0.576- 23 1.50 24 1.50 22 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 1.49 13 0.135 0.602 0.495- 5 1.49 14 0.108 0.424 0.587- 5 1.49 15 0.135 0.429 0.389- 5 1.50 16 0.381 0.315 0.431- 6 1.49 17 0.243 0.256 0.518- 6 1.49 18 0.369 0.318 0.633- 6 1.49 19 0.393 0.627 0.366- 10 0.97 20 0.744 0.568 0.350- 7 1.50 21 0.761 0.365 0.358- 7 1.50 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 1.02 29 0.559 0.499 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) 0.274231180 0.470837660 0.521345920 0.759063600 0.482392290 0.549219340 0.606880820 0.439986770 0.416235420 0.342992730 0.585788370 0.541742090 0.159102110 0.481431560 0.497275640 0.319248100 0.335739290 0.526341470 0.719633430 0.465035610 0.412967030 0.862243840 0.543624530 0.576480300 0.694571770 0.431824800 0.659794870 0.415967670 0.605309870 0.438784890 0.284424800 0.685323930 0.554960330 0.402175350 0.566604990 0.639383080 0.134829120 0.601964940 0.494577040 0.107928440 0.424155430 0.587400900 0.134730670 0.428784970 0.388547750 0.381495320 0.315146110 0.431325360 0.243271470 0.255589900 0.518405360 0.368862960 0.317958080 0.632748540 0.392851900 0.626942840 0.366270020 0.744457760 0.567893140 0.349867790 0.760688250 0.365375820 0.358474920 0.906968480 0.566318680 0.467361340 0.920644150 0.468082040 0.643456260 0.853445060 0.651098030 0.638692170 0.611229250 0.497397650 0.678091320 0.751174270 0.442725840 0.762073160 0.670293210 0.312031720 0.644750100 0.581888220 0.368336460 0.383893890 0.559140020 0.499267020 0.425954300 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) 0.27423118 0.47083766 0.52134592 0.75906360 0.48239229 0.54921934 0.60688082 0.43998677 0.41623542 0.34299273 0.58578837 0.54174209 0.15910211 0.48143156 0.49727564 0.31924810 0.33573929 0.52634147 0.71963343 0.46503561 0.41296703 0.86224384 0.54362453 0.57648030 0.69457177 0.43182480 0.65979487 0.41596767 0.60530987 0.43878489 0.28442480 0.68532393 0.55496033 0.40217535 0.56660499 0.63938308 0.13482912 0.60196494 0.49457704 0.10792844 0.42415543 0.58740090 0.13473067 0.42878497 0.38854775 0.38149532 0.31514611 0.43132536 0.24327147 0.25558990 0.51840536 0.36886296 0.31795808 0.63274854 0.39285190 0.62694284 0.36627002 0.74445776 0.56789314 0.34986779 0.76068825 0.36537582 0.35847492 0.90696848 0.56631868 0.46736134 0.92064415 0.46808204 0.64345626 0.85344506 0.65109803 0.63869217 0.61122925 0.49739765 0.67809132 0.75117427 0.44272584 0.76207316 0.67029321 0.31203172 0.64475010 0.58188822 0.36833646 0.38389389 0.55914002 0.49926702 0.42595430 position of ions in cartesian coordinates (Angst): 4.11346770 5.65005192 6.25615104 11.38595400 5.78870748 6.59063208 9.10321230 5.27984124 4.99482504 5.14489095 7.02946044 6.50090508 2.38653165 5.77717872 5.96730768 4.78872150 4.02887148 6.31609764 10.79450145 5.58042732 4.95560436 12.93365760 6.52349436 6.91776360 10.41857655 5.18189760 7.91753844 6.23951505 7.26371844 5.26541868 4.26637200 8.22388716 6.65952396 6.03263025 6.79925988 7.67259696 2.02243680 7.22357928 5.93492448 1.61892660 5.08986516 7.04881080 2.02096005 5.14541964 4.66257300 5.72242980 3.78175332 5.17590432 3.64907205 3.06707880 6.22086432 5.53294440 3.81549696 7.59298248 5.89277850 7.52331408 4.39524024 11.16686640 6.81471768 4.19841348 11.41032375 4.38450984 4.30169904 13.60452720 6.79582416 5.60833608 13.80966225 5.61698448 7.72147512 12.80167590 7.81317636 7.66430604 9.16843875 5.96877180 8.13709584 11.26761405 5.31271008 9.14487792 10.05439815 3.74438064 7.73700120 8.72832330 4.42003752 4.60672668 8.38710030 5.99120424 5.11145160 -------------------------------------------------------------------------------------------------------- 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 411358. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3191. 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 2438 Maximum index for augmentation-charges 4332 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) : 0.4039368E+03 (-0.1591318E+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 = 1762.01952173 -Hartree energ DENC = -3275.83190774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49073452 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00645658 eigenvalues EBANDS = -342.40042546 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 403.93684801 eV energy without entropy = 403.94330460 energy(sigma->0) = 403.93900021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4173537E+03 (-0.3984249E+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 = 1762.01952173 -Hartree energ DENC = -3275.83190774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49073452 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00291196 eigenvalues EBANDS = -759.76350673 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -13.41686471 eV energy without entropy = -13.41977668 energy(sigma->0) = -13.41783537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1271492E+03 (-0.1264978E+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 = 1762.01952173 -Hartree energ DENC = -3275.83190774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49073452 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01311147 eigenvalues EBANDS = -886.92291539 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.56607386 eV energy without entropy = -140.57918533 energy(sigma->0) = -140.57044435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8438192E+01 (-0.8421011E+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 = 1762.01952173 -Hartree energ DENC = -3275.83190774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49073452 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01943428 eigenvalues EBANDS = -895.36742971 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.00426538 eV energy without entropy = -149.02369965 energy(sigma->0) = -149.01074347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2288232E+00 (-0.2287121E+00) number of electron 64.0000018 magnetization augmentation part 1.0304182 magnetization Broyden mixing: rms(total) = 0.24778E+01 rms(broyden)= 0.24767E+01 rms(prec ) = 0.27922E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.01952173 -Hartree energ DENC = -3275.83190774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49073452 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01981929 eigenvalues EBANDS = -895.59663790 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.23308856 eV energy without entropy = -149.25290784 energy(sigma->0) = -149.23969499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.1240351E+02 (-0.3765015E+01) number of electron 64.0000021 magnetization augmentation part 0.5837292 magnetization Broyden mixing: rms(total) = 0.13081E+01 rms(broyden)= 0.13079E+01 rms(prec ) = 0.14003E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2634 1.2634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.01952173 -Hartree energ DENC = -3389.54089111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.34641359 PAW double counting = 3163.29535316 -3064.59595209 entropy T*S EENTRO = 0.02685251 eigenvalues EBANDS = -776.02686421 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.82957498 eV energy without entropy = -136.85642749 energy(sigma->0) = -136.83852582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1450661E+01 (-0.4698497E+00) number of electron 64.0000022 magnetization augmentation part 0.4628279 magnetization Broyden mixing: rms(total) = 0.60139E+00 rms(broyden)= 0.60119E+00 rms(prec ) = 0.66374E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3257 1.2478 1.4036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.01952173 -Hartree energ DENC = -3433.41513164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.08611011 PAW double counting = 5290.89730148 -5192.67624606 entropy T*S EENTRO = 0.02351245 eigenvalues EBANDS = -733.95997341 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.37891391 eV energy without entropy = -135.40242636 energy(sigma->0) = -135.38675139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6304428E+00 (-0.9245349E-01) number of electron 64.0000021 magnetization augmentation part 0.4929589 magnetization Broyden mixing: rms(total) = 0.20966E+00 rms(broyden)= 0.20963E+00 rms(prec ) = 0.25011E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4838 2.2240 1.1137 1.1137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.01952173 -Hartree energ DENC = -3454.19900290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.95742418 PAW double counting = 6187.73080724 -6089.71093828 entropy T*S EENTRO = 0.01982799 eigenvalues EBANDS = -714.21210246 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.74847108 eV energy without entropy = -134.76829906 energy(sigma->0) = -134.75508040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1550657E+00 (-0.2892803E-01) number of electron 64.0000021 magnetization augmentation part 0.4989372 magnetization Broyden mixing: rms(total) = 0.59627E-01 rms(broyden)= 0.59580E-01 rms(prec ) = 0.95228E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3749 2.2103 1.1574 1.1574 0.9742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.01952173 -Hartree energ DENC = -3475.52794264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.44759276 PAW double counting = 6646.50919777 -6548.62498639 entropy T*S EENTRO = 0.01796602 eigenvalues EBANDS = -694.08074603 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59340534 eV energy without entropy = -134.61137136 energy(sigma->0) = -134.59939402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.1984369E-01 (-0.4896171E-02) number of electron 64.0000021 magnetization augmentation part 0.4929992 magnetization Broyden mixing: rms(total) = 0.40067E-01 rms(broyden)= 0.40048E-01 rms(prec ) = 0.68309E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4551 1.9900 1.9900 0.9551 1.1702 1.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.01952173 -Hartree energ DENC = -3482.61879483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.72611915 PAW double counting = 6646.01629255 -6548.12579483 entropy T*S EENTRO = 0.01725792 eigenvalues EBANDS = -687.25415477 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57356165 eV energy without entropy = -134.59081957 energy(sigma->0) = -134.57931429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) : 0.9125352E-02 (-0.9714820E-03) number of electron 64.0000021 magnetization augmentation part 0.4921726 magnetization Broyden mixing: rms(total) = 0.17215E-01 rms(broyden)= 0.17210E-01 rms(prec ) = 0.42987E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5468 2.4998 2.4998 1.0104 1.0104 1.1303 1.1303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.01952173 -Hartree energ DENC = -3488.07405140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.87100842 PAW double counting = 6607.44742381 -6509.52361635 entropy T*S EENTRO = 0.01861934 eigenvalues EBANDS = -681.96933328 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56443630 eV energy without entropy = -134.58305564 energy(sigma->0) = -134.57064275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.5518992E-02 (-0.8022124E-03) number of electron 64.0000021 magnetization augmentation part 0.4921542 magnetization Broyden mixing: rms(total) = 0.12748E-01 rms(broyden)= 0.12746E-01 rms(prec ) = 0.27575E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6253 3.0182 2.5895 0.9554 1.2323 1.2323 1.1747 1.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.01952173 -Hartree energ DENC = -3494.75149012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.08180780 PAW double counting = 6593.75259099 -6495.81070691 entropy T*S EENTRO = 0.01854880 eigenvalues EBANDS = -675.51518102 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55891731 eV energy without entropy = -134.57746610 energy(sigma->0) = -134.56510024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.4916269E-02 (-0.6565671E-03) number of electron 64.0000021 magnetization augmentation part 0.4917126 magnetization Broyden mixing: rms(total) = 0.10426E-01 rms(broyden)= 0.10422E-01 rms(prec ) = 0.17076E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6846 3.6391 2.3010 2.3010 0.9483 1.0986 1.0986 1.0450 1.0450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.01952173 -Hartree energ DENC = -3499.00698975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.13208690 PAW double counting = 6565.11033556 -6467.15474997 entropy T*S EENTRO = 0.01744579 eigenvalues EBANDS = -671.32747528 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56383358 eV energy without entropy = -134.58127937 energy(sigma->0) = -134.56964884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.5821749E-02 (-0.2157726E-03) number of electron 64.0000021 magnetization augmentation part 0.4925226 magnetization Broyden mixing: rms(total) = 0.58787E-02 rms(broyden)= 0.58760E-02 rms(prec ) = 0.98042E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8228 4.8851 2.6301 2.2359 1.2550 1.2550 0.9753 0.9753 1.0968 1.0968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.01952173 -Hartree energ DENC = -3501.01748811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16706262 PAW double counting = 6572.99535911 -6475.04110749 entropy T*S EENTRO = 0.01793206 eigenvalues EBANDS = -669.35692669 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56965533 eV energy without entropy = -134.58758739 energy(sigma->0) = -134.57563268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4890060E-02 (-0.1604717E-03) number of electron 64.0000021 magnetization augmentation part 0.4926762 magnetization Broyden mixing: rms(total) = 0.48685E-02 rms(broyden)= 0.48646E-02 rms(prec ) = 0.71569E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8044 5.5767 2.5779 2.2871 1.2156 1.2156 1.1338 0.9722 0.9722 1.0466 1.0466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.01952173 -Hartree energ DENC = -3501.93228824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16377479 PAW double counting = 6570.97889981 -6473.02503410 entropy T*S EENTRO = 0.01846812 eigenvalues EBANDS = -668.44387891 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57454539 eV energy without entropy = -134.59301350 energy(sigma->0) = -134.58070142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2869115E-02 (-0.3264948E-04) number of electron 64.0000021 magnetization augmentation part 0.4925421 magnetization Broyden mixing: rms(total) = 0.27297E-02 rms(broyden)= 0.27287E-02 rms(prec ) = 0.46312E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9285 6.4044 2.9428 2.3453 1.9803 1.2610 1.2610 1.0765 1.0765 1.0550 0.9055 0.9055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.01952173 -Hartree energ DENC = -3502.04230964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15640553 PAW double counting = 6574.78501808 -6476.83097680 entropy T*S EENTRO = 0.01816554 eigenvalues EBANDS = -668.32923038 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57741450 eV energy without entropy = -134.59558004 energy(sigma->0) = -134.58346968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 449 total energy-change (2. order) :-0.4129666E-02 (-0.5683826E-04) number of electron 64.0000021 magnetization augmentation part 0.4925001 magnetization Broyden mixing: rms(total) = 0.17321E-02 rms(broyden)= 0.17313E-02 rms(prec ) = 0.26652E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9731 7.1166 3.4381 2.4075 2.2987 1.0292 1.0292 1.1852 1.1852 1.0694 0.9354 0.9914 0.9914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.01952173 -Hartree energ DENC = -3502.17383996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14450870 PAW double counting = 6578.84977230 -6480.89628244 entropy T*S EENTRO = 0.01807455 eigenvalues EBANDS = -668.18929049 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58154417 eV energy without entropy = -134.59961872 energy(sigma->0) = -134.58756902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1178509E-02 (-0.9054861E-05) number of electron 64.0000021 magnetization augmentation part 0.4922551 magnetization Broyden mixing: rms(total) = 0.16608E-02 rms(broyden)= 0.16604E-02 rms(prec ) = 0.22339E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0007 7.6679 3.5230 2.3603 2.3603 1.0967 1.0967 1.3257 1.3257 1.2204 1.2204 0.9423 0.9423 0.9278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.01952173 -Hartree energ DENC = -3502.26962863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14486582 PAW double counting = 6579.01231607 -6481.05966721 entropy T*S EENTRO = 0.01811343 eigenvalues EBANDS = -668.09423532 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58272268 eV energy without entropy = -134.60083611 energy(sigma->0) = -134.58876049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.8033646E-03 (-0.1131104E-04) number of electron 64.0000021 magnetization augmentation part 0.4921214 magnetization Broyden mixing: rms(total) = 0.12525E-02 rms(broyden)= 0.12516E-02 rms(prec ) = 0.15918E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9658 7.8363 3.7772 2.4482 2.4482 1.5524 1.0736 1.0736 1.2160 1.2160 1.3001 0.9191 0.9191 0.8707 0.8707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.01952173 -Hartree energ DENC = -3502.28610578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14414105 PAW double counting = 6576.16013895 -6478.20750043 entropy T*S EENTRO = 0.01824383 eigenvalues EBANDS = -668.07795682 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58352604 eV energy without entropy = -134.60176987 energy(sigma->0) = -134.58960732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 416 total energy-change (2. order) :-0.2896054E-03 (-0.2131278E-05) number of electron 64.0000021 magnetization augmentation part 0.4922348 magnetization Broyden mixing: rms(total) = 0.97897E-03 rms(broyden)= 0.97878E-03 rms(prec ) = 0.11996E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0391 8.1751 4.6066 2.7997 2.4628 2.1108 1.0498 1.0498 1.2197 1.2197 1.0554 1.0554 1.0454 0.9275 0.9275 0.8814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.01952173 -Hartree energ DENC = -3502.27301198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14316417 PAW double counting = 6575.53859916 -6477.58558152 entropy T*S EENTRO = 0.01821712 eigenvalues EBANDS = -668.09071576 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58381565 eV energy without entropy = -134.60203276 energy(sigma->0) = -134.58988802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 361 total energy-change (2. order) :-0.2101956E-03 (-0.1975746E-05) number of electron 64.0000021 magnetization augmentation part 0.4923556 magnetization Broyden mixing: rms(total) = 0.60797E-03 rms(broyden)= 0.60771E-03 rms(prec ) = 0.72941E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0292 8.4208 4.9864 2.8704 2.4309 2.0623 1.0993 1.0993 1.2329 1.2329 1.0630 1.0630 1.0061 0.9466 0.9466 1.0038 1.0038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.01952173 -Hartree energ DENC = -3502.27587993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14343594 PAW double counting = 6575.10696819 -6477.15364830 entropy T*S EENTRO = 0.01819259 eigenvalues EBANDS = -668.08860749 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58402584 eV energy without entropy = -134.60221843 energy(sigma->0) = -134.59009004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 360 total energy-change (2. order) :-0.5753089E-04 (-0.9193219E-06) number of electron 64.0000021 magnetization augmentation part 0.4923280 magnetization Broyden mixing: rms(total) = 0.22481E-03 rms(broyden)= 0.22439E-03 rms(prec ) = 0.30961E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0543 8.6048 5.5087 2.9587 2.4628 1.9065 1.9065 1.0916 1.0916 1.0584 1.0584 1.1752 1.1752 1.2002 0.9627 0.9627 0.8993 0.8993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.01952173 -Hartree energ DENC = -3502.28357148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14367282 PAW double counting = 6575.53543403 -6477.58216653 entropy T*S EENTRO = 0.01814967 eigenvalues EBANDS = -668.08111504 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58408337 eV energy without entropy = -134.60223304 energy(sigma->0) = -134.59013326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 320 total energy-change (2. order) :-0.5563708E-04 (-0.4179032E-06) number of electron 64.0000021 magnetization augmentation part 0.4922963 magnetization Broyden mixing: rms(total) = 0.25986E-03 rms(broyden)= 0.25976E-03 rms(prec ) = 0.29890E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0754 8.7429 5.8582 3.0561 2.6615 2.3695 2.0171 1.1158 1.1158 1.0749 1.0749 1.2111 1.2111 1.1389 0.9610 0.9610 0.8849 0.9511 0.9511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.01952173 -Hartree energ DENC = -3502.28928206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14374260 PAW double counting = 6575.86178961 -6477.90857480 entropy T*S EENTRO = 0.01815143 eigenvalues EBANDS = -668.07547896 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58413901 eV energy without entropy = -134.60229044 energy(sigma->0) = -134.59018949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2305564E-04 (-0.1824611E-06) number of electron 64.0000021 magnetization augmentation part 0.4922884 magnetization Broyden mixing: rms(total) = 0.24967E-03 rms(broyden)= 0.24965E-03 rms(prec ) = 0.28350E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1296 8.9441 6.3505 3.6097 2.7315 2.3129 1.8673 1.8673 1.1283 1.1283 1.0793 1.0793 1.1554 1.1554 1.1639 1.1639 0.9623 0.9623 0.9256 0.8744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.01952173 -Hartree energ DENC = -3502.28937292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14371305 PAW double counting = 6575.92860764 -6477.97536047 entropy T*S EENTRO = 0.01815211 eigenvalues EBANDS = -668.07541465 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58416206 eV energy without entropy = -134.60231417 energy(sigma->0) = -134.59021277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8991424E-05 (-0.1589702E-06) number of electron 64.0000021 magnetization augmentation part 0.4922884 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1762.01952173 -Hartree energ DENC = -3502.28371068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14334307 PAW double counting = 6575.70606827 -6477.75276601 entropy T*S EENTRO = 0.01817014 eigenvalues EBANDS = -668.08078902 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58417106 eV energy without entropy = -134.60234119 energy(sigma->0) = -134.59022777 -------------------------------------------------------------------------------------------------------- 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 -72.4023 2 -71.8984 3 -72.0973 4 -93.3156 5 -92.9716 6 -93.0572 7 -92.7057 8 -92.6528 9 -92.5835 10 -80.2047 11 -40.1840 12 -40.1102 13 -40.1954 14 -40.0476 15 -40.0630 16 -40.1749 17 -40.3084 18 -40.1917 19 -44.5157 20 -39.6345 21 -39.6524 22 -39.9102 23 -39.7955 24 -39.7759 25 -39.6846 26 -39.7545 27 -39.7395 28 -42.8247 29 -42.6409 E-fermi : -5.0380 XC(G=0): -1.8712 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occupation 1 -24.5569 2.00000 2 -20.2838 2.00000 3 -20.1545 2.00000 4 -19.5459 2.00000 5 -13.5729 2.00000 6 -13.0238 2.00000 7 -12.7109 2.00000 8 -12.6514 2.00000 9 -12.2014 2.00000 10 -11.3230 2.00000 11 -11.1501 2.00000 12 -10.7731 2.00000 13 -9.3735 2.00000 14 -9.2759 2.00000 15 -9.1023 2.00000 16 -8.8595 2.00000 17 -8.7534 2.00000 18 -8.3727 2.00000 19 -8.2269 2.00000 20 -7.9806 2.00000 21 -7.8361 2.00000 22 -7.6526 2.00000 23 -7.4373 2.00000 24 -7.2878 2.00000 25 -7.2635 2.00000 26 -7.2195 2.00000 27 -7.1395 2.00000 28 -6.9496 2.00000 29 -6.9142 2.00000 30 -5.8400 2.00000 31 -5.4090 2.02483 32 -5.1961 1.97507 33 -0.6099 -0.00000 34 -0.3232 -0.00000 35 -0.0016 -0.00000 36 0.1081 -0.00000 37 0.2337 -0.00000 38 0.3766 0.00000 39 0.5323 0.00000 40 0.5821 0.00000 41 0.7020 0.00000 42 0.7414 0.00000 43 0.8578 0.00000 44 1.0144 0.00000 45 1.0281 0.00000 46 1.1281 0.00000 47 1.1574 0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.5568 2.00000 2 -20.2838 2.00000 3 -20.1544 2.00000 4 -19.5459 2.00000 5 -13.5728 2.00000 6 -13.0238 2.00000 7 -12.7108 2.00000 8 -12.6514 2.00000 9 -12.2014 2.00000 10 -11.3228 2.00000 11 -11.1499 2.00000 12 -10.7729 2.00000 13 -9.3734 2.00000 14 -9.2757 2.00000 15 -9.1023 2.00000 16 -8.8594 2.00000 17 -8.7533 2.00000 18 -8.3726 2.00000 19 -8.2267 2.00000 20 -7.9805 2.00000 21 -7.8363 2.00000 22 -7.6526 2.00000 23 -7.4371 2.00000 24 -7.2876 2.00000 25 -7.2633 2.00000 26 -7.2195 2.00000 27 -7.1395 2.00000 28 -6.9496 2.00000 29 -6.9142 2.00000 30 -5.8400 2.00000 31 -5.4088 2.02487 32 -5.1959 1.97468 33 -0.6162 -0.00000 34 -0.2568 -0.00000 35 0.0078 -0.00000 36 0.1666 -0.00000 37 0.2056 -0.00000 38 0.4221 0.00000 39 0.5069 0.00000 40 0.5942 0.00000 41 0.7211 0.00000 42 0.8086 0.00000 43 0.8714 0.00000 44 0.9373 0.00000 45 1.0041 0.00000 46 1.0195 0.00000 47 1.0699 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, 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 13.796 16.564 -0.000 -0.000 -0.000 0.001 0.000 -0.000 16.564 19.888 0.000 -0.000 -0.000 0.001 0.000 -0.000 -0.000 0.000 -7.146 -0.002 -0.001 -9.870 -0.004 -0.001 -0.000 -0.000 -0.002 -7.098 -0.008 -0.004 -9.793 -0.013 -0.000 -0.000 -0.001 -0.008 -7.146 -0.001 -0.013 -9.869 0.001 0.001 -9.870 -0.004 -0.001 -12.974 -0.006 -0.002 0.000 0.000 -0.004 -9.793 -0.013 -0.006 -12.855 -0.021 -0.000 -0.000 -0.001 -0.013 -9.869 -0.002 -0.021 -12.973 total augmentation occupancy for first ion, spin component: 1 7.505 -3.432 -0.019 0.002 0.015 0.004 -0.002 -0.006 -3.432 1.646 0.028 0.002 -0.009 -0.003 0.001 0.004 -0.019 0.028 2.359 0.014 0.023 -0.432 -0.008 -0.006 0.002 0.002 0.014 2.058 0.054 -0.008 -0.243 -0.033 0.015 -0.009 0.023 0.054 2.350 -0.006 -0.033 -0.430 0.004 -0.003 -0.432 -0.008 -0.006 0.087 0.002 0.002 -0.002 0.001 -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 2171.08396 -200.53814 -208.52820 189.42506 -66.82609 19.67598 Hartree 2511.12062 508.78815 482.38976 99.63415 -51.76132 11.80561 E(xc) -230.16135 -230.80779 -230.74045 0.19159 -0.02049 0.12143 Local -5322.25450 -962.40134 -927.34092 -285.50725 119.06937 -26.48406 n-local 108.73532 106.60233 104.35338 1.32127 0.64998 0.31005 augment -20.32972 -20.06545 -20.90342 0.07649 0.22133 -0.26892 Kinetic 772.71410 789.58032 791.92114 -5.07495 -1.32395 -5.20055 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.6222944 -3.3726316 -3.3794184 0.0663499 0.0088391 -0.0404660 in kB -2.6868324 -2.5016454 -2.5066794 0.0492149 0.0065564 -0.0300156 external PRESSURE = -2.5650524 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 ----------------------------------------------------------------------------------------------- 0.537E+02 0.232E+02 -.181E+02 -.537E+02 -.218E+02 0.183E+02 -.724E-02 -.135E+01 -.221E+00 -.182E-03 0.653E-04 0.633E-04 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0.654E+01 0.446E+02 -.142E+02 -.729E+01 -.476E+02 0.138E+02 0.755E+00 0.294E+01 0.369E+00 0.188E-04 0.124E-04 0.238E-04 0.279E+02 0.726E+02 0.401E+02 -.306E+02 -.788E+02 -.428E+02 0.267E+01 0.617E+01 0.273E+01 -.779E-04 -.203E-03 -.112E-03 0.422E+02 -.450E+02 0.413E+01 -.475E+02 0.502E+02 -.324E+01 0.518E+01 -.511E+01 -.878E+00 -.826E-04 0.107E-03 0.143E-06 ----------------------------------------------------------------------------------------------- 0.294E+02 -.380E+01 0.146E+02 -.711E-14 -.426E-13 -.103E-12 -.294E+02 0.381E+01 -.146E+02 -.220E-02 0.424E-03 -.359E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.11347 5.65005 6.25615 0.006714 0.019013 0.014621 11.38595 5.78871 6.59063 -0.000195 0.004404 0.009120 9.10321 5.27984 4.99483 0.131425 -0.072533 -0.018570 5.14489 7.02946 6.50091 0.001013 -0.007467 -0.006184 2.38653 5.77718 5.96731 0.006857 0.001560 -0.001724 4.78872 4.02887 6.31610 0.002027 0.008823 -0.004671 10.79450 5.58043 4.95560 -0.064310 -0.005199 0.009053 12.93366 6.52349 6.91776 -0.007025 0.000818 -0.002046 10.41858 5.18190 7.91754 -0.005166 0.002128 -0.003218 6.23952 7.26372 5.26542 0.042719 -0.022138 -0.047437 4.26637 8.22389 6.65952 -0.000698 -0.010865 0.013648 6.03263 6.79926 7.67260 -0.012572 -0.000663 -0.010439 2.02244 7.22358 5.93492 0.001232 -0.002006 -0.006505 1.61893 5.08987 7.04881 0.004381 0.006470 -0.013110 2.02096 5.14542 4.66257 -0.000983 -0.001465 0.006168 5.72243 3.78175 5.17590 0.001407 -0.007146 0.000053 3.64907 3.06708 6.22086 0.012346 0.004491 0.010442 5.53294 3.81550 7.59298 -0.004078 -0.001074 -0.010144 5.89278 7.52331 4.39524 0.018258 -0.016540 0.049570 11.16687 6.81472 4.19841 0.003142 -0.002124 -0.001628 11.41032 4.38451 4.30170 -0.018280 0.006737 -0.000264 13.60453 6.79582 5.60834 -0.001157 0.000746 0.004629 13.80966 5.61698 7.72148 -0.010604 0.000557 -0.004858 12.80168 7.81318 7.66431 -0.002581 -0.004928 -0.000646 9.16844 5.96877 8.13710 0.002354 -0.002477 -0.004993 11.26761 5.31271 9.14488 -0.001985 -0.001636 -0.003532 10.05440 3.74438 7.73700 0.005058 0.002184 0.003788 8.72832 4.42004 4.60673 -0.025336 0.013610 0.004518 8.38710 5.99120 5.11145 -0.083961 0.086719 0.014359 ----------------------------------------------------------------------------------- total drift: 0.012272 0.012887 -0.013261 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5841710562 eV energy without entropy= -134.6023411936 energy(sigma->0) = -134.59022777 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 3.173 3 0.956 2.251 0.013 3.220 4 0.681 0.969 0.261 1.911 5 0.693 0.987 0.167 1.847 6 0.693 0.992 0.164 1.849 7 0.678 0.981 0.240 1.899 8 0.690 0.991 0.169 1.851 9 0.690 0.986 0.169 1.845 10 1.246 2.941 0.010 4.196 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.150 0.001 0.000 0.151 14 0.150 0.001 0.000 0.151 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 18 0.150 0.001 0.000 0.150 19 0.154 0.006 0.000 0.160 20 0.151 0.001 0.000 0.152 21 0.151 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 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 11.14 15.51 1.21 27.86 total amount of memory used by VASP MPI-rank0 411358. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3191. 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): 147.583 User time (sec): 146.439 System time (sec): 1.144 Elapsed time (sec): 147.775 Maximum memory used (kb): 1208368. Average memory used (kb): N/A Minor page faults: 159566 Major page faults: 0 Voluntary context switches: 2540