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 22:27:57 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) 0.274217010 0.471089640 0.521443550 0.759043150 0.482406530 0.549238410 0.606924490 0.440006110 0.416165380 0.343124080 0.585826740 0.541701870 0.159086060 0.481596340 0.497212870 0.319217840 0.335934420 0.526303540 0.719485640 0.464977170 0.413005720 0.862216590 0.543564860 0.576413490 0.694635530 0.431786440 0.659765310 0.416438180 0.604675950 0.438705360 0.284432920 0.685191600 0.555085630 0.401994260 0.566642600 0.639320910 0.134747230 0.602084580 0.494418040 0.107865760 0.424323550 0.587237000 0.134651420 0.428807590 0.388623620 0.381409670 0.315117700 0.431292490 0.243304800 0.255753040 0.518618240 0.368761100 0.318035230 0.632625150 0.393009190 0.626848010 0.366557160 0.744566760 0.567782370 0.349863170 0.760481460 0.365393670 0.358462560 0.907048100 0.566275280 0.467405650 0.920583580 0.467958920 0.643388610 0.853482920 0.650994440 0.638714410 0.611285610 0.497309080 0.677984840 0.751245940 0.442633920 0.762048710 0.670458620 0.311933500 0.644811880 0.581621740 0.368474770 0.383961300 0.559094320 0.499544280 0.426045690 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) 0.27421701 0.47108964 0.52144355 0.75904315 0.48240653 0.54923841 0.60692449 0.44000611 0.41616538 0.34312408 0.58582674 0.54170187 0.15908606 0.48159634 0.49721287 0.31921784 0.33593442 0.52630354 0.71948564 0.46497717 0.41300572 0.86221659 0.54356486 0.57641349 0.69463553 0.43178644 0.65976531 0.41643818 0.60467595 0.43870536 0.28443292 0.68519160 0.55508563 0.40199426 0.56664260 0.63932091 0.13474723 0.60208458 0.49441804 0.10786576 0.42432355 0.58723700 0.13465142 0.42880759 0.38862362 0.38140967 0.31511770 0.43129249 0.24330480 0.25575304 0.51861824 0.36876110 0.31803523 0.63262515 0.39300919 0.62684801 0.36655716 0.74456676 0.56778237 0.34986317 0.76048146 0.36539367 0.35846256 0.90704810 0.56627528 0.46740565 0.92058358 0.46795892 0.64338861 0.85348292 0.65099444 0.63871441 0.61128561 0.49730908 0.67798484 0.75124594 0.44263392 0.76204871 0.67045862 0.31193350 0.64481188 0.58162174 0.36847477 0.38396130 0.55909432 0.49954428 0.42604569 position of ions in cartesian coordinates (Angst): 4.11325515 5.65307568 6.25732260 11.38564725 5.78887836 6.59086092 9.10386735 5.28007332 4.99398456 5.14686120 7.02992088 6.50042244 2.38629090 5.77915608 5.96655444 4.78826760 4.03121304 6.31564248 10.79228460 5.57972604 4.95606864 12.93324885 6.52277832 6.91696188 10.41953295 5.18143728 7.91718372 6.24657270 7.25611140 5.26446432 4.26649380 8.22229920 6.66102756 6.02991390 6.79971120 7.67185092 2.02120845 7.22501496 5.93301648 1.61798640 5.09188260 7.04684400 2.01977130 5.14569108 4.66348344 5.72114505 3.78141240 5.17550988 3.64957200 3.06903648 6.22341888 5.53141650 3.81642276 7.59150180 5.89513785 7.52217612 4.39868592 11.16850140 6.81338844 4.19835804 11.40722190 4.38472404 4.30155072 13.60572150 6.79530336 5.60886780 13.80875370 5.61550704 7.72066332 12.80224380 7.81193328 7.66457292 9.16928415 5.96770896 8.13581808 11.26868910 5.31160704 9.14458452 10.05687930 3.74320200 7.73774256 8.72432610 4.42169724 4.60753560 8.38641480 5.99453136 5.11254828 -------------------------------------------------------------------------------------------------------- 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 411359. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3192. 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 2439 Maximum index for augmentation-charges 4334 (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) : 0.4039874E+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 = 1763.47586246 -Hartree energ DENC = -3277.23779520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49762514 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00600191 eigenvalues EBANDS = -342.40770326 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 403.98736879 eV energy without entropy = 403.99337070 energy(sigma->0) = 403.98936942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4173873E+03 (-0.3984299E+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 = 1763.47586246 -Hartree energ DENC = -3277.23779520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49762514 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00290969 eigenvalues EBANDS = -759.80395337 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -13.39996973 eV energy without entropy = -13.40287942 energy(sigma->0) = -13.40093962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1271643E+03 (-0.1265124E+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 = 1763.47586246 -Hartree energ DENC = -3277.23779520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49762514 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01303085 eigenvalues EBANDS = -886.97838705 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.56428225 eV energy without entropy = -140.57731310 energy(sigma->0) = -140.56862587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8437186E+01 (-0.8419693E+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 = 1763.47586246 -Hartree energ DENC = -3277.23779520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49762514 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01908194 eigenvalues EBANDS = -895.42162398 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.00146808 eV energy without entropy = -149.02055002 energy(sigma->0) = -149.00782873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2285562E+00 (-0.2284453E+00) number of electron 64.0000004 magnetization augmentation part 1.0292665 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 = 1763.47586246 -Hartree energ DENC = -3277.23779520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49762514 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01946152 eigenvalues EBANDS = -895.65055975 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.23002427 eV energy without entropy = -149.24948580 energy(sigma->0) = -149.23651145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.1239628E+02 (-0.3760412E+01) number of electron 64.0000009 magnetization augmentation part 0.5826012 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= 1.2640 1.2640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.47586246 -Hartree energ DENC = -3390.89128177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.35173350 PAW double counting = 3164.47970408 -3065.77991937 entropy T*S EENTRO = 0.02707764 eigenvalues EBANDS = -776.14291591 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.83374794 eV energy without entropy = -136.86082558 energy(sigma->0) = -136.84277382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1453845E+01 (-0.4691857E+00) number of electron 64.0000010 magnetization augmentation part 0.4620871 magnetization Broyden mixing: rms(total) = 0.60133E+00 rms(broyden)= 0.60113E+00 rms(prec ) = 0.66368E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3268 1.2446 1.4089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.47586246 -Hartree energ DENC = -3434.76543668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.09314844 PAW double counting = 5293.79592194 -5195.57420060 entropy T*S EENTRO = 0.02327070 eigenvalues EBANDS = -734.07446068 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.37990299 eV energy without entropy = -135.40317368 energy(sigma->0) = -135.38765989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6309192E+00 (-0.9276349E-01) number of electron 64.0000009 magnetization augmentation part 0.4922936 magnetization Broyden mixing: rms(total) = 0.20921E+00 rms(broyden)= 0.20919E+00 rms(prec ) = 0.24965E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4837 2.2236 1.1138 1.1138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.47586246 -Hartree energ DENC = -3455.59507890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.96858997 PAW double counting = 6194.20559619 -6096.18580758 entropy T*S EENTRO = 0.01977351 eigenvalues EBANDS = -714.28391084 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.74898376 eV energy without entropy = -134.76875727 energy(sigma->0) = -134.75557493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1545203E+00 (-0.2887638E-01) number of electron 64.0000009 magnetization augmentation part 0.4981907 magnetization Broyden mixing: rms(total) = 0.59758E-01 rms(broyden)= 0.59711E-01 rms(prec ) = 0.95359E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3748 2.2097 1.1574 1.1574 0.9748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.47586246 -Hartree energ DENC = -3476.88613190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.45526917 PAW double counting = 6652.46394629 -6554.57967990 entropy T*S EENTRO = 0.01777194 eigenvalues EBANDS = -694.18749298 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59446348 eV energy without entropy = -134.61223542 energy(sigma->0) = -134.60038746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.1989749E-01 (-0.4948608E-02) number of electron 64.0000009 magnetization augmentation part 0.4921922 magnetization Broyden mixing: rms(total) = 0.40170E-01 rms(broyden)= 0.40151E-01 rms(prec ) = 0.68382E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4543 1.9867 1.9867 0.9563 1.1710 1.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.47586246 -Hartree energ DENC = -3483.98318201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.73397879 PAW double counting = 6651.87954810 -6553.98895413 entropy T*S EENTRO = 0.01695736 eigenvalues EBANDS = -687.35476799 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57456599 eV energy without entropy = -134.59152335 energy(sigma->0) = -134.58021844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) : 0.9114390E-02 (-0.9553175E-03) number of electron 64.0000009 magnetization augmentation part 0.4914543 magnetization Broyden mixing: rms(total) = 0.17243E-01 rms(broyden)= 0.17239E-01 rms(prec ) = 0.43081E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5471 2.4935 2.4935 1.0158 1.0158 1.1320 1.1320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.47586246 -Hartree energ DENC = -3489.39173500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.87731928 PAW double counting = 6613.24231108 -6515.31840279 entropy T*S EENTRO = 0.01833031 eigenvalues EBANDS = -682.11512837 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56545160 eV energy without entropy = -134.58378190 energy(sigma->0) = -134.57156170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.5542870E-02 (-0.8211978E-03) number of electron 64.0000009 magnetization augmentation part 0.4914092 magnetization Broyden mixing: rms(total) = 0.12798E-01 rms(broyden)= 0.12795E-01 rms(prec ) = 0.27611E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6258 3.0236 2.5912 0.9487 1.2306 1.2306 1.1779 1.1779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.47586246 -Hartree energ DENC = -3496.11740278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.09023696 PAW double counting = 6599.84041393 -6501.89856174 entropy T*S EENTRO = 0.01833792 eigenvalues EBANDS = -675.61478691 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55990873 eV energy without entropy = -134.57824665 energy(sigma->0) = -134.56602137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.4757675E-02 (-0.6513323E-03) number of electron 64.0000009 magnetization augmentation part 0.4909021 magnetization Broyden mixing: rms(total) = 0.10611E-01 rms(broyden)= 0.10608E-01 rms(prec ) = 0.17285E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6781 3.6315 2.3761 2.1878 1.1091 1.1091 0.9480 1.0318 1.0318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.47586246 -Hartree energ DENC = -3500.32613310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.13894561 PAW double counting = 6570.39496063 -6472.43909336 entropy T*S EENTRO = 0.01716630 eigenvalues EBANDS = -671.47236638 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56466640 eV energy without entropy = -134.58183270 energy(sigma->0) = -134.57038850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.5722590E-02 (-0.2093686E-03) number of electron 64.0000009 magnetization augmentation part 0.4916847 magnetization Broyden mixing: rms(total) = 0.61925E-02 rms(broyden)= 0.61898E-02 rms(prec ) = 0.10173E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8149 4.8109 2.6274 2.2324 1.2567 1.2567 0.9738 0.9738 1.1013 1.1013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.47586246 -Hartree energ DENC = -3502.32978713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17406564 PAW double counting = 6578.27911479 -6480.32447834 entropy T*S EENTRO = 0.01756334 eigenvalues EBANDS = -669.50872120 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57038899 eV energy without entropy = -134.58795233 energy(sigma->0) = -134.57624344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5120272E-02 (-0.1810193E-03) number of electron 64.0000009 magnetization augmentation part 0.4919001 magnetization Broyden mixing: rms(total) = 0.49173E-02 rms(broyden)= 0.49134E-02 rms(prec ) = 0.72027E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8095 5.5832 2.5707 2.2941 1.2176 1.2176 1.1816 0.9661 0.9661 1.0490 1.0490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.47586246 -Hartree energ DENC = -3503.28810745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17191327 PAW double counting = 6576.83582499 -6478.88193293 entropy T*S EENTRO = 0.01821745 eigenvalues EBANDS = -668.55327849 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57550926 eV energy without entropy = -134.59372671 energy(sigma->0) = -134.58158174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2922166E-02 (-0.3302031E-04) number of electron 64.0000009 magnetization augmentation part 0.4917999 magnetization Broyden mixing: rms(total) = 0.31113E-02 rms(broyden)= 0.31105E-02 rms(prec ) = 0.48909E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8956 6.2470 2.8473 2.3468 1.8494 1.2694 1.2694 1.0821 1.0821 1.0656 0.8961 0.8961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.47586246 -Hartree energ DENC = -3503.40902009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16423350 PAW double counting = 6580.71690981 -6482.76278663 entropy T*S EENTRO = 0.01791828 eigenvalues EBANDS = -668.42754020 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57843143 eV energy without entropy = -134.59634971 energy(sigma->0) = -134.58440419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3813771E-02 (-0.5155560E-04) number of electron 64.0000009 magnetization augmentation part 0.4918071 magnetization Broyden mixing: rms(total) = 0.16932E-02 rms(broyden)= 0.16924E-02 rms(prec ) = 0.27195E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9714 7.0670 3.4032 2.4298 2.2694 1.0431 1.0431 1.1791 1.1791 1.1097 0.9373 0.9978 0.9978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.47586246 -Hartree energ DENC = -3503.52085814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15297938 PAW double counting = 6584.19639233 -6486.24256879 entropy T*S EENTRO = 0.01778988 eigenvalues EBANDS = -668.30783375 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58224520 eV energy without entropy = -134.60003508 energy(sigma->0) = -134.58817516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1415618E-02 (-0.1261634E-04) number of electron 64.0000009 magnetization augmentation part 0.4914943 magnetization Broyden mixing: rms(total) = 0.17298E-02 rms(broyden)= 0.17293E-02 rms(prec ) = 0.22941E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9820 7.5745 3.5260 2.3586 2.3586 1.1055 1.1055 1.2156 1.2156 1.2421 1.2421 0.9252 0.9486 0.9486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.47586246 -Hartree energ DENC = -3503.63549936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15309861 PAW double counting = 6584.79390590 -6486.84109302 entropy T*S EENTRO = 0.01782471 eigenvalues EBANDS = -668.19375155 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58366082 eV energy without entropy = -134.60148553 energy(sigma->0) = -134.58960239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.6856614E-03 (-0.7550005E-05) number of electron 64.0000009 magnetization augmentation part 0.4913493 magnetization Broyden mixing: rms(total) = 0.10088E-02 rms(broyden)= 0.10081E-02 rms(prec ) = 0.13883E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9583 7.7701 3.7504 2.4194 2.4194 1.0858 1.0858 1.3495 1.3495 1.2295 1.2295 0.9245 0.9245 0.9390 0.9390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.47586246 -Hartree energ DENC = -3503.64920194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15197897 PAW double counting = 6582.49450375 -6484.54173874 entropy T*S EENTRO = 0.01793759 eigenvalues EBANDS = -668.17968001 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58434648 eV energy without entropy = -134.60228407 energy(sigma->0) = -134.59032568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.3881743E-03 (-0.2628952E-05) number of electron 64.0000009 magnetization augmentation part 0.4914894 magnetization Broyden mixing: rms(total) = 0.76104E-03 rms(broyden)= 0.76076E-03 rms(prec ) = 0.98659E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0489 8.2100 4.6363 2.7656 2.4810 2.1167 1.0698 1.0698 1.2286 1.2286 1.0668 1.0668 1.0292 0.8912 0.9363 0.9363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.47586246 -Hartree energ DENC = -3503.63562263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15102819 PAW double counting = 6581.43114517 -6483.47797262 entropy T*S EENTRO = 0.01792984 eigenvalues EBANDS = -668.19309649 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58473465 eV energy without entropy = -134.60266449 energy(sigma->0) = -134.59071126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 361 total energy-change (2. order) :-0.2421263E-03 (-0.1655485E-05) number of electron 64.0000009 magnetization augmentation part 0.4915831 magnetization Broyden mixing: rms(total) = 0.59921E-03 rms(broyden)= 0.59907E-03 rms(prec ) = 0.71722E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0477 8.5009 4.9859 2.8783 2.4379 2.0492 1.1288 1.1288 1.2462 1.2462 1.0951 1.0951 1.0354 0.9328 0.9539 1.0243 1.0243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.47586246 -Hartree energ DENC = -3503.64058362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15143755 PAW double counting = 6580.85952315 -6482.90609053 entropy T*S EENTRO = 0.01791735 eigenvalues EBANDS = -668.18903457 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58497678 eV energy without entropy = -134.60289413 energy(sigma->0) = -134.59094923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6589710E-04 (-0.6791465E-06) number of electron 64.0000009 magnetization augmentation part 0.4915794 magnetization Broyden mixing: rms(total) = 0.18998E-03 rms(broyden)= 0.18978E-03 rms(prec ) = 0.26843E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0753 8.6240 5.5708 2.9658 2.4673 1.9900 1.9900 1.0972 1.0972 1.0725 1.0725 1.1762 1.1762 1.2526 0.9651 0.9651 0.8986 0.8986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.47586246 -Hartree energ DENC = -3503.64685017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15161408 PAW double counting = 6581.37514971 -6483.42171501 entropy T*S EENTRO = 0.01786748 eigenvalues EBANDS = -668.18296265 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58504268 eV energy without entropy = -134.60291016 energy(sigma->0) = -134.59099850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5029634E-04 (-0.6544737E-06) number of electron 64.0000009 magnetization augmentation part 0.4915241 magnetization Broyden mixing: rms(total) = 0.35635E-03 rms(broyden)= 0.35620E-03 rms(prec ) = 0.40493E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0905 8.8590 5.9002 3.2183 2.5693 2.1708 2.1708 1.1524 1.1524 1.0847 1.0847 1.2145 1.2145 1.0239 1.0239 1.0273 0.9527 0.9527 0.8565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.47586246 -Hartree energ DENC = -3503.65507553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15184994 PAW double counting = 6581.74470357 -6483.79132336 entropy T*S EENTRO = 0.01785897 eigenvalues EBANDS = -668.17496047 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58509297 eV energy without entropy = -134.60295195 energy(sigma->0) = -134.59104596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1726485E-04 (-0.1649982E-06) number of electron 64.0000009 magnetization augmentation part 0.4915245 magnetization Broyden mixing: rms(total) = 0.23277E-03 rms(broyden)= 0.23274E-03 rms(prec ) = 0.26489E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1010 8.9245 6.2569 3.5123 2.6510 2.3623 1.6133 1.6133 1.1120 1.1120 1.3281 1.3281 1.1700 1.1700 1.0740 1.0740 0.9379 0.9379 0.8876 0.8545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.47586246 -Hartree energ DENC = -3503.65294146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15163181 PAW double counting = 6581.66677142 -6483.71336721 entropy T*S EENTRO = 0.01787293 eigenvalues EBANDS = -668.17693163 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58511024 eV energy without entropy = -134.60298317 energy(sigma->0) = -134.59106788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7329834E-05 (-0.2642227E-06) number of electron 64.0000009 magnetization augmentation part 0.4915245 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1763.47586246 -Hartree energ DENC = -3503.64890482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15139386 PAW double counting = 6581.52441990 -6483.57101347 entropy T*S EENTRO = 0.01789648 eigenvalues EBANDS = -668.18076343 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58511757 eV energy without entropy = -134.60301405 energy(sigma->0) = -134.59108306 -------------------------------------------------------------------------------------------------------- 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 -72.4063 2 -71.8979 3 -72.1011 4 -93.3193 5 -92.9722 6 -93.0569 7 -92.6987 8 -92.6488 9 -92.5806 10 -80.2118 11 -40.1981 12 -40.1249 13 -40.1986 14 -40.0482 15 -40.0661 16 -40.1794 17 -40.3096 18 -40.1954 19 -44.5257 20 -39.6226 21 -39.6473 22 -39.9094 23 -39.7889 24 -39.7723 25 -39.6867 26 -39.7512 27 -39.7362 28 -42.8306 29 -42.6079 E-fermi : -5.0374 XC(G=0): -1.8700 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2.00000 3 -20.1587 2.00000 4 -19.5465 2.00000 5 -13.5674 2.00000 6 -13.0258 2.00000 7 -12.7108 2.00000 8 -12.6503 2.00000 9 -12.2011 2.00000 10 -11.3115 2.00000 11 -11.1514 2.00000 12 -10.7827 2.00000 13 -9.3796 2.00000 14 -9.2800 2.00000 15 -9.1071 2.00000 16 -8.8597 2.00000 17 -8.7639 2.00000 18 -8.3702 2.00000 19 -8.2300 2.00000 20 -7.9814 2.00000 21 -7.8334 2.00000 22 -7.6533 2.00000 23 -7.4403 2.00000 24 -7.2859 2.00000 25 -7.2650 2.00000 26 -7.2152 2.00000 27 -7.1365 2.00000 28 -6.9456 2.00000 29 -6.9325 2.00000 30 -5.8443 2.00000 31 -5.4120 2.02360 32 -5.1958 1.97596 33 -0.6206 -0.00000 34 -0.2598 -0.00000 35 0.0113 -0.00000 36 0.1671 -0.00000 37 0.2074 -0.00000 38 0.4249 0.00000 39 0.5059 0.00000 40 0.5966 0.00000 41 0.7244 0.00000 42 0.8102 0.00000 43 0.8714 0.00000 44 0.9376 0.00000 45 1.0068 0.00000 46 1.0201 0.00000 47 1.0705 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, 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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 2174.99853 -202.20650 -209.31808 188.63407 -66.51976 19.89341 Hartree 2513.59093 507.40147 482.67326 99.01876 -51.51098 11.70986 E(xc) -230.17295 -230.81784 -230.75702 0.18835 -0.02185 0.12073 Local -5328.52587 -959.37443 -927.04557 -284.12254 118.39836 -26.48907 n-local 108.88763 106.62660 104.38643 1.34065 0.67384 0.31918 augment -20.35031 -20.07331 -20.89929 0.08336 0.22607 -0.27335 Kinetic 772.53237 789.61576 792.23559 -4.97909 -1.26202 -5.22696 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.5703887 -3.3589618 -3.2554038 0.1635660 -0.0163415 0.0538023 in kB -2.6483314 -2.4915057 -2.4146917 0.1213249 -0.0121213 0.0399078 external PRESSURE = -2.5181763 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 -.216E+02 0.186E+02 0.216E-01 -.139E+01 -.314E+00 -.169E-03 0.383E-04 0.354E-04 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0.651E+01 0.446E+02 -.142E+02 -.725E+01 -.476E+02 0.138E+02 0.751E+00 0.294E+01 0.365E+00 0.132E-04 0.447E-04 0.376E-04 0.282E+02 0.726E+02 0.400E+02 -.309E+02 -.787E+02 -.427E+02 0.271E+01 0.616E+01 0.272E+01 0.759E-05 -.222E-04 -.292E-04 0.418E+02 -.448E+02 0.406E+01 -.469E+02 0.499E+02 -.318E+01 0.512E+01 -.506E+01 -.878E+00 0.427E-04 -.114E-04 -.241E-04 ----------------------------------------------------------------------------------------------- 0.294E+02 -.445E+01 0.147E+02 -.426E-13 0.853E-13 -.844E-13 -.294E+02 0.447E+01 -.147E+02 -.107E-02 0.328E-03 -.169E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.11326 5.65308 6.25732 -0.004600 -0.015864 -0.003220 11.38565 5.78888 6.59086 -0.008459 0.001256 -0.016458 9.10387 5.28007 4.99398 -0.047771 0.029355 0.005283 5.14686 7.02992 6.50042 0.020475 -0.001697 -0.046698 2.38629 5.77916 5.96655 0.010685 0.004767 0.005012 4.78827 4.03121 6.31564 -0.004982 0.009240 -0.008082 10.79228 5.57973 4.95607 0.014224 0.020451 -0.004787 12.93325 6.52278 6.91696 0.004761 0.001221 0.012947 10.41953 5.18144 7.91718 -0.006555 -0.012370 0.014374 6.24657 7.25611 5.26446 -0.013139 -0.016608 0.024361 4.26649 8.22230 6.66103 0.011113 0.006514 -0.004831 6.02991 6.79971 7.67185 0.022200 -0.006703 0.028497 2.02121 7.22501 5.93302 0.002143 0.002823 -0.006721 1.61799 5.09188 7.04684 0.002702 0.004269 -0.002887 2.01977 5.14569 4.66348 0.003929 -0.002838 -0.004415 5.72115 3.78141 5.17551 0.001079 -0.001630 -0.003009 3.64957 3.06904 6.22342 -0.000245 0.000944 0.004349 5.53142 3.81642 7.59150 0.010113 0.001155 0.006600 5.89514 7.52218 4.39869 0.021846 -0.009609 0.007739 11.16850 6.81339 4.19836 -0.005110 -0.007989 0.004961 11.40722 4.38472 4.30155 -0.009819 -0.007705 -0.002183 13.60572 6.79530 5.60887 -0.002241 0.001488 -0.002817 13.80875 5.61551 7.72066 -0.011399 0.001529 -0.005708 12.80224 7.81193 7.66457 -0.003594 -0.003699 -0.001397 9.16928 5.96771 8.13582 -0.003842 -0.001205 -0.001648 11.26869 5.31161 9.14458 -0.004292 0.001367 -0.003192 10.05688 3.74320 7.73774 0.002704 0.004890 0.001497 8.72433 4.42170 4.60754 -0.014433 0.005384 0.001662 8.38641 5.99453 5.11255 0.012506 -0.008737 0.000770 ----------------------------------------------------------------------------------- total drift: 0.015835 0.018882 -0.014648 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5851175667 eV energy without entropy= -134.6030140492 energy(sigma->0) = -134.59108306 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.988 0.167 1.847 6 0.693 0.993 0.164 1.849 7 0.678 0.982 0.240 1.901 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 4.196 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.152 13 0.150 0.001 0.000 0.151 14 0.150 0.001 0.000 0.151 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 18 0.150 0.001 0.000 0.150 19 0.154 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 411359. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3192. 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): 150.776 User time (sec): 149.164 System time (sec): 1.612 Elapsed time (sec): 151.125 Maximum memory used (kb): 1205900. Average memory used (kb): N/A Minor page faults: 162500 Major page faults: 0 Voluntary context switches: 3993