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 22:31:52 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 0.254 0.486 0.523- 4 1.74 5 1.75 6 1.76 2 0.778 0.468 0.547- 8 1.74 7 1.75 9 1.75 3 0.626 0.426 0.414- 28 1.01 29 1.02 7 1.72 4 0.322 0.601 0.543- 12 1.49 11 1.49 10 1.67 1 1.74 5 0.138 0.497 0.499- 13 1.49 14 1.49 15 1.50 1 1.75 6 0.298 0.351 0.528- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.739 0.451 0.411- 20 1.49 21 1.50 3 1.72 2 1.75 8 0.881 0.529 0.575- 23 1.49 24 1.50 22 1.50 2 1.74 9 0.714 0.417 0.658- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.395 0.621 0.441- 19 0.97 4 1.67 11 0.264 0.701 0.557- 4 1.49 12 0.381 0.582 0.641- 4 1.49 13 0.114 0.617 0.496- 5 1.49 14 0.088 0.440 0.589- 5 1.49 15 0.114 0.444 0.390- 5 1.50 16 0.361 0.330 0.433- 6 1.49 17 0.223 0.271 0.520- 6 1.49 18 0.348 0.333 0.635- 6 1.49 19 0.372 0.642 0.368- 10 0.97 20 0.764 0.554 0.348- 7 1.49 21 0.780 0.351 0.357- 7 1.50 22 0.926 0.552 0.466- 8 1.50 23 0.939 0.454 0.642- 8 1.49 24 0.873 0.637 0.637- 8 1.50 25 0.631 0.483 0.676- 9 1.49 26 0.771 0.428 0.760- 9 1.50 27 0.690 0.298 0.643- 9 1.49 28 0.601 0.354 0.382- 3 1.01 29 0.579 0.485 0.424- 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) 0.253556360 0.486299110 0.523188960 0.778289540 0.468127880 0.547449290 0.626269920 0.425533290 0.414471240 0.322374930 0.601207380 0.543359670 0.138497010 0.496913940 0.498999980 0.298483350 0.351215240 0.528169900 0.739045060 0.450730230 0.411271330 0.881404240 0.529227820 0.574922560 0.713961160 0.417420380 0.658129160 0.395320130 0.620522800 0.440566770 0.263623890 0.700586260 0.556962450 0.381292120 0.582013580 0.641192670 0.114078080 0.617416330 0.496377920 0.087567700 0.439548050 0.589088650 0.113902000 0.444238630 0.390360470 0.360715320 0.330476830 0.433174570 0.222535970 0.271041790 0.520396210 0.348067280 0.333378390 0.634571010 0.372113340 0.642296260 0.368176940 0.763876200 0.553516430 0.348098970 0.779895640 0.351007470 0.356734870 0.926386660 0.551789630 0.465798760 0.939495170 0.453634250 0.641948570 0.872817250 0.636829320 0.636900930 0.630631240 0.483009010 0.676272250 0.770621690 0.428353850 0.760334890 0.689785490 0.297616250 0.643047890 0.601070930 0.354026790 0.382130020 0.578756290 0.484991150 0.424323670 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) 0.25355636 0.48629911 0.52318896 0.77828954 0.46812788 0.54744929 0.62626992 0.42553329 0.41447124 0.32237493 0.60120738 0.54335967 0.13849701 0.49691394 0.49899998 0.29848335 0.35121524 0.52816990 0.73904506 0.45073023 0.41127133 0.88140424 0.52922782 0.57492256 0.71396116 0.41742038 0.65812916 0.39532013 0.62052280 0.44056677 0.26362389 0.70058626 0.55696245 0.38129212 0.58201358 0.64119267 0.11407808 0.61741633 0.49637792 0.08756770 0.43954805 0.58908865 0.11390200 0.44423863 0.39036047 0.36071532 0.33047683 0.43317457 0.22253597 0.27104179 0.52039621 0.34806728 0.33337839 0.63457101 0.37211334 0.64229626 0.36817694 0.76387620 0.55351643 0.34809897 0.77989564 0.35100747 0.35673487 0.92638666 0.55178963 0.46579876 0.93949517 0.45363425 0.64194857 0.87281725 0.63682932 0.63690093 0.63063124 0.48300901 0.67627225 0.77062169 0.42835385 0.76033489 0.68978549 0.29761625 0.64304789 0.60107093 0.35402679 0.38213002 0.57875629 0.48499115 0.42432367 position of ions in cartesian coordinates (Angst): 3.80334540 5.83558932 6.27826752 11.67434310 5.61753456 6.56939148 9.39404880 5.10639948 4.97365488 4.83562395 7.21448856 6.52031604 2.07745515 5.96296728 5.98799976 4.47725025 4.21458288 6.33803880 11.08567590 5.40876276 4.93525596 13.22106360 6.35073384 6.89907072 10.70941740 5.00904456 7.89754992 5.92980195 7.44627360 5.28680124 3.95435835 8.40703512 6.68354940 5.71938180 6.98416296 7.69431204 1.71117120 7.40899596 5.95653504 1.31351550 5.27457660 7.06906380 1.70853000 5.33086356 4.68432564 5.41072980 3.96572196 5.19809484 3.33803955 3.25250148 6.24475452 5.22100920 4.00054068 7.61485212 5.58170010 7.70755512 4.41812328 11.45814300 6.64219716 4.17718764 11.69843460 4.21208964 4.28081844 13.89579990 6.62147556 5.58958512 14.09242755 5.44361100 7.70338284 13.09225875 7.64195184 7.64281116 9.45946860 5.79610812 8.11526700 11.55932535 5.14024620 9.12401868 10.34678235 3.57139500 7.71657468 9.01606395 4.24832148 4.58556024 8.68134435 5.81989380 5.09188404 -------------------------------------------------------------------------------------------------------- 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 411352. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3185. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2426 Maximum index for augmentation-charges 4329 (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) : 0.4130629E+03 (-0.1581874E+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 = 1686.76144854 -Hartree energ DENC = -3200.10474918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.55928582 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00263055 eigenvalues EBANDS = -333.81585083 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 413.06288534 eV energy without entropy = 413.06551590 energy(sigma->0) = 413.06376219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 595 total energy-change (2. order) :-0.4231066E+03 (-0.4056978E+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 = 1686.76144854 -Hartree energ DENC = -3200.10474918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.55928582 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01132808 eigenvalues EBANDS = -756.93640137 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -10.04370657 eV energy without entropy = -10.05503464 energy(sigma->0) = -10.04748259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1300024E+03 (-0.1292886E+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 = 1686.76144854 -Hartree energ DENC = -3200.10474918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.55928582 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01260391 eigenvalues EBANDS = -886.94009616 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.04612553 eV energy without entropy = -140.05872944 energy(sigma->0) = -140.05032684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8900920E+01 (-0.8879688E+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 = 1686.76144854 -Hartree energ DENC = -3200.10474918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.55928582 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01747024 eigenvalues EBANDS = -895.84588219 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.94704523 eV energy without entropy = -148.96451547 energy(sigma->0) = -148.95286864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2431870E+00 (-0.2430649E+00) number of electron 64.0000013 magnetization augmentation part 1.0317883 magnetization Broyden mixing: rms(total) = 0.24803E+01 rms(broyden)= 0.24791E+01 rms(prec ) = 0.27949E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.76144854 -Hartree energ DENC = -3200.10474918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.55928582 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01777229 eigenvalues EBANDS = -896.08937127 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.19023226 eV energy without entropy = -149.20800455 energy(sigma->0) = -149.19615635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) : 0.1246430E+02 (-0.3752658E+01) number of electron 64.0000013 magnetization augmentation part 0.5872137 magnetization Broyden mixing: rms(total) = 0.13120E+01 rms(broyden)= 0.13118E+01 rms(prec ) = 0.14042E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2672 1.2672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.76144854 -Hartree energ DENC = -3314.13174978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.41228887 PAW double counting = 3166.59709967 -3067.90027467 entropy T*S EENTRO = 0.02467494 eigenvalues EBANDS = -776.13540821 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.72592921 eV energy without entropy = -136.75060415 energy(sigma->0) = -136.73415419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1429325E+01 (-0.5000900E+00) number of electron 64.0000013 magnetization augmentation part 0.4601821 magnetization Broyden mixing: rms(total) = 0.60322E+00 rms(broyden)= 0.60300E+00 rms(prec ) = 0.66554E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3230 1.3230 1.3230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.76144854 -Hartree energ DENC = -3358.68715062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.17092335 PAW double counting = 5317.46166667 -5219.24883845 entropy T*S EENTRO = 0.02302808 eigenvalues EBANDS = -733.42367353 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.29660453 eV energy without entropy = -135.31963261 energy(sigma->0) = -135.30428056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.6292640E+00 (-0.9139001E-01) number of electron 64.0000013 magnetization augmentation part 0.4918680 magnetization Broyden mixing: rms(total) = 0.21146E+00 rms(broyden)= 0.21144E+00 rms(prec ) = 0.25197E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4896 2.2324 1.1182 1.1182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.76144854 -Hartree energ DENC = -3378.75744231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.97894855 PAW double counting = 6191.52523751 -6093.50332766 entropy T*S EENTRO = 0.01969559 eigenvalues EBANDS = -714.33789221 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.66734057 eV energy without entropy = -134.68703616 energy(sigma->0) = -134.67390576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.1588626E+00 (-0.3012167E-01) number of electron 64.0000013 magnetization augmentation part 0.4978182 magnetization Broyden mixing: rms(total) = 0.59398E-01 rms(broyden)= 0.59350E-01 rms(prec ) = 0.94318E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3811 2.2101 1.1605 1.1605 0.9933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.76144854 -Hartree energ DENC = -3400.69057450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.51051112 PAW double counting = 6659.77616461 -6561.89333831 entropy T*S EENTRO = 0.01731671 eigenvalues EBANDS = -693.63599759 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50847798 eV energy without entropy = -134.52579469 energy(sigma->0) = -134.51425022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 473 total energy-change (2. order) : 0.1940793E-01 (-0.5192152E-02) number of electron 64.0000013 magnetization augmentation part 0.4916318 magnetization Broyden mixing: rms(total) = 0.39450E-01 rms(broyden)= 0.39434E-01 rms(prec ) = 0.66634E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4827 2.0479 2.0479 0.9618 1.1779 1.1779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.76144854 -Hartree energ DENC = -3408.03324966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.79388907 PAW double counting = 6655.49526589 -6557.60414803 entropy T*S EENTRO = 0.01573728 eigenvalues EBANDS = -686.56400458 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48907005 eV energy without entropy = -134.50480733 energy(sigma->0) = -134.49431581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.8097996E-02 (-0.9475316E-03) number of electron 64.0000013 magnetization augmentation part 0.4909762 magnetization Broyden mixing: rms(total) = 0.17833E-01 rms(broyden)= 0.17830E-01 rms(prec ) = 0.41903E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5318 2.4344 2.4344 1.0288 1.0288 1.1321 1.1321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.76144854 -Hartree energ DENC = -3413.44978346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.94040432 PAW double counting = 6617.09239000 -6519.16764537 entropy T*S EENTRO = 0.01621819 eigenvalues EBANDS = -681.31999570 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48097205 eV energy without entropy = -134.49719024 energy(sigma->0) = -134.48637812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.3771594E-02 (-0.7029123E-03) number of electron 64.0000013 magnetization augmentation part 0.4910525 magnetization Broyden mixing: rms(total) = 0.12299E-01 rms(broyden)= 0.12297E-01 rms(prec ) = 0.27537E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5967 3.0021 2.5093 0.9201 1.1788 1.1788 1.1939 1.1939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.76144854 -Hartree energ DENC = -3419.43304165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.13210059 PAW double counting = 6605.67701616 -6507.73769216 entropy T*S EENTRO = 0.01641936 eigenvalues EBANDS = -675.53944273 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47720046 eV energy without entropy = -134.49361982 energy(sigma->0) = -134.48267358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.3253660E-02 (-0.3076423E-03) number of electron 64.0000013 magnetization augmentation part 0.4911124 magnetization Broyden mixing: rms(total) = 0.86138E-02 rms(broyden)= 0.86123E-02 rms(prec ) = 0.17277E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7955 4.2211 2.3833 2.3833 1.1266 1.1266 0.9563 1.0834 1.0834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.76144854 -Hartree energ DENC = -3423.12654887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18533330 PAW double counting = 6582.23953437 -6484.28690998 entropy T*S EENTRO = 0.01582403 eigenvalues EBANDS = -671.91512694 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48045412 eV energy without entropy = -134.49627815 energy(sigma->0) = -134.48572879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.7594976E-02 (-0.2744348E-03) number of electron 64.0000013 magnetization augmentation part 0.4915492 magnetization Broyden mixing: rms(total) = 0.52310E-02 rms(broyden)= 0.52294E-02 rms(prec ) = 0.85420E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8382 4.8534 2.6735 2.2819 1.1527 1.1527 1.2416 1.2416 0.9732 0.9732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.76144854 -Hartree energ DENC = -3426.36562890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.23068098 PAW double counting = 6584.39361389 -6486.43929322 entropy T*S EENTRO = 0.01553607 eigenvalues EBANDS = -668.73039788 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48804910 eV energy without entropy = -134.50358517 energy(sigma->0) = -134.49322779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.5862588E-02 (-0.9783973E-04) number of electron 64.0000013 magnetization augmentation part 0.4923832 magnetization Broyden mixing: rms(total) = 0.44272E-02 rms(broyden)= 0.44260E-02 rms(prec ) = 0.63127E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8888 5.7160 2.7176 2.2491 1.9407 1.1258 1.1258 1.0665 1.0665 0.8984 0.9820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.76144854 -Hartree energ DENC = -3426.78537362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.21332379 PAW double counting = 6583.13820935 -6485.18497676 entropy T*S EENTRO = 0.01606625 eigenvalues EBANDS = -668.29860066 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49391168 eV energy without entropy = -134.50997793 energy(sigma->0) = -134.49926710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.3788183E-02 (-0.4494001E-04) number of electron 64.0000013 magnetization augmentation part 0.4919093 magnetization Broyden mixing: rms(total) = 0.33273E-02 rms(broyden)= 0.33263E-02 rms(prec ) = 0.45606E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9648 6.6324 3.0284 2.1861 2.1861 1.2798 1.2798 1.1108 1.1108 0.9561 0.9211 0.9211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.76144854 -Hartree energ DENC = -3427.11865564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.21103512 PAW double counting = 6589.51144761 -6491.56015660 entropy T*S EENTRO = 0.01615273 eigenvalues EBANDS = -667.96496306 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49769987 eV energy without entropy = -134.51385260 energy(sigma->0) = -134.50308411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1706395E-02 (-0.2765534E-04) number of electron 64.0000013 magnetization augmentation part 0.4917435 magnetization Broyden mixing: rms(total) = 0.12477E-02 rms(broyden)= 0.12467E-02 rms(prec ) = 0.22518E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0055 7.0785 3.5129 2.3577 2.3577 1.2571 1.2571 1.1028 1.1028 1.2468 0.9180 0.9180 0.9562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.76144854 -Hartree energ DENC = -3427.13523297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20488109 PAW double counting = 6591.65044740 -6493.69876572 entropy T*S EENTRO = 0.01583271 eigenvalues EBANDS = -667.94400874 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49940626 eV energy without entropy = -134.51523897 energy(sigma->0) = -134.50468383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1442743E-02 (-0.1534136E-04) number of electron 64.0000013 magnetization augmentation part 0.4916206 magnetization Broyden mixing: rms(total) = 0.18080E-02 rms(broyden)= 0.18074E-02 rms(prec ) = 0.22378E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9814 7.5547 3.5585 2.3392 2.3392 1.5177 1.0400 1.0400 1.1708 1.1708 1.2210 0.9206 0.9431 0.9431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.76144854 -Hartree energ DENC = -3427.23255707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20532285 PAW double counting = 6592.28683327 -6494.33569457 entropy T*S EENTRO = 0.01588849 eigenvalues EBANDS = -667.84808195 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50084900 eV energy without entropy = -134.51673749 energy(sigma->0) = -134.50614517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.4009053E-03 (-0.1338443E-05) number of electron 64.0000013 magnetization augmentation part 0.4915778 magnetization Broyden mixing: rms(total) = 0.11303E-02 rms(broyden)= 0.11302E-02 rms(prec ) = 0.14982E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1263 8.2936 4.3537 2.6314 2.6314 2.0379 1.3488 1.1151 1.1151 1.1701 1.1701 1.0476 0.9207 0.9666 0.9666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.76144854 -Hartree energ DENC = -3427.24047477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20471992 PAW double counting = 6591.05951331 -6493.10820401 entropy T*S EENTRO = 0.01591648 eigenvalues EBANDS = -667.84016081 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50124991 eV energy without entropy = -134.51716639 energy(sigma->0) = -134.50655540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.5923587E-03 (-0.1042162E-04) number of electron 64.0000013 magnetization augmentation part 0.4917927 magnetization Broyden mixing: rms(total) = 0.97440E-03 rms(broyden)= 0.97392E-03 rms(prec ) = 0.11351E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0559 8.4138 4.6635 2.8034 2.3994 1.9691 1.1204 1.1204 1.2928 1.2928 1.1006 1.1006 0.9199 0.9758 0.9758 0.6905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.76144854 -Hartree energ DENC = -3427.20911963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20253946 PAW double counting = 6589.16073002 -6491.20905583 entropy T*S EENTRO = 0.01602455 eigenvalues EBANDS = -667.87040081 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50184227 eV energy without entropy = -134.51786682 energy(sigma->0) = -134.50718378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 392 total energy-change (2. order) :-0.3123261E-04 (-0.1092140E-05) number of electron 64.0000013 magnetization augmentation part 0.4917635 magnetization Broyden mixing: rms(total) = 0.70369E-03 rms(broyden)= 0.70350E-03 rms(prec ) = 0.81825E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0363 8.4290 4.7815 2.8437 2.5366 1.9284 1.3158 1.3158 1.3224 1.3224 1.1336 1.1336 0.9644 0.9644 0.9154 0.8372 0.8372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.76144854 -Hartree energ DENC = -3427.22541071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20340103 PAW double counting = 6589.77889433 -6491.82729755 entropy T*S EENTRO = 0.01599156 eigenvalues EBANDS = -667.85489213 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50187350 eV energy without entropy = -134.51786506 energy(sigma->0) = -134.50720402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.7660258E-04 (-0.2462840E-05) number of electron 64.0000013 magnetization augmentation part 0.4916334 magnetization Broyden mixing: rms(total) = 0.49399E-03 rms(broyden)= 0.49364E-03 rms(prec ) = 0.58734E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0895 8.5497 5.6282 2.8012 2.8012 2.1035 2.1035 1.1700 1.1700 1.1943 1.1943 1.0206 1.0206 1.0980 0.9492 0.9492 0.8838 0.8838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.76144854 -Hartree energ DENC = -3427.23271825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20355034 PAW double counting = 6589.90603618 -6491.95423573 entropy T*S EENTRO = 0.01592284 eigenvalues EBANDS = -667.84794546 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50195010 eV energy without entropy = -134.51787294 energy(sigma->0) = -134.50725772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3156972E-04 (-0.4558290E-06) number of electron 64.0000013 magnetization augmentation part 0.4916684 magnetization Broyden mixing: rms(total) = 0.24522E-03 rms(broyden)= 0.24510E-03 rms(prec ) = 0.28316E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0975 8.9165 6.0298 3.3510 2.6015 2.1494 2.1494 1.1029 1.1029 1.0665 1.0665 1.1594 1.1372 1.1372 1.0351 1.0351 0.9491 0.8827 0.8827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.76144854 -Hartree energ DENC = -3427.22457071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20315833 PAW double counting = 6589.86339482 -6491.91165196 entropy T*S EENTRO = 0.01594354 eigenvalues EBANDS = -667.85569567 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50198167 eV energy without entropy = -134.51792521 energy(sigma->0) = -134.50729619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1202978E-04 (-0.2016905E-06) number of electron 64.0000013 magnetization augmentation part 0.4916864 magnetization Broyden mixing: rms(total) = 0.12866E-03 rms(broyden)= 0.12860E-03 rms(prec ) = 0.14803E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0477 8.9242 6.1530 3.4205 2.5599 2.1325 1.8904 1.1211 1.1211 1.4014 1.1303 1.1303 1.1264 1.1264 1.1141 0.9958 0.9958 0.9164 0.8236 0.8236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.76144854 -Hartree energ DENC = -3427.22853024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20335312 PAW double counting = 6589.93472025 -6491.98302362 entropy T*S EENTRO = 0.01594488 eigenvalues EBANDS = -667.85189807 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50199370 eV energy without entropy = -134.51793858 energy(sigma->0) = -134.50730866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.3575690E-05 (-0.4029770E-07) number of electron 64.0000013 magnetization augmentation part 0.4916864 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.76144854 -Hartree energ DENC = -3427.23219712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20348183 PAW double counting = 6589.94113861 -6491.98946527 entropy T*S EENTRO = 0.01594912 eigenvalues EBANDS = -667.84834443 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50199728 eV energy without entropy = -134.51794640 energy(sigma->0) = -134.50731365 -------------------------------------------------------------------------------------------------------- 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 -72.3356 2 -71.9450 3 -72.2163 4 -93.2350 5 -92.9048 6 -93.0067 7 -92.7689 8 -92.6911 9 -92.6240 10 -80.0749 11 -40.1119 12 -40.0528 13 -40.1538 14 -40.0044 15 -40.0159 16 -40.1204 17 -40.2635 18 -40.1547 19 -44.4085 20 -39.6833 21 -39.7090 22 -39.9846 23 -39.8299 24 -39.8191 25 -39.7287 26 -39.7960 27 -39.7761 28 -42.9242 29 -42.8453 E-fermi : -5.0833 XC(G=0): -1.8702 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2.00000 3 -20.0940 2.00000 4 -19.6144 2.00000 5 -13.4842 2.00000 6 -12.9893 2.00000 7 -12.7765 2.00000 8 -12.6995 2.00000 9 -12.1330 2.00000 10 -11.4138 2.00000 11 -11.2309 2.00000 12 -10.7053 2.00000 13 -9.3937 2.00000 14 -9.2810 2.00000 15 -9.0494 2.00000 16 -8.8883 2.00000 17 -8.6724 2.00000 18 -8.4425 2.00000 19 -8.1420 2.00000 20 -8.0433 2.00000 21 -7.7869 2.00000 22 -7.6449 2.00000 23 -7.4149 2.00000 24 -7.3044 2.00000 25 -7.2719 2.00000 26 -7.2022 2.00000 27 -7.1150 2.00000 28 -6.9770 2.00000 29 -6.8177 2.00000 30 -5.7732 2.00001 31 -5.4872 2.01502 32 -5.2451 1.98455 33 -0.5818 -0.00000 34 -0.2123 -0.00000 35 -0.0001 -0.00000 36 0.1063 -0.00000 37 0.2161 -0.00000 38 0.4192 0.00000 39 0.5000 0.00000 40 0.6100 0.00000 41 0.6857 0.00000 42 0.8341 0.00000 43 0.8533 0.00000 44 0.9452 0.00000 45 1.0113 0.00000 46 1.0205 0.00000 47 1.0788 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 13.788 16.554 -0.000 -0.000 -0.000 0.001 0.000 -0.000 16.554 19.876 0.000 -0.000 -0.000 0.001 0.000 -0.000 -0.000 0.000 -7.139 -0.002 -0.001 -9.857 -0.004 -0.001 -0.000 -0.000 -0.002 -7.090 -0.009 -0.004 -9.781 -0.013 -0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.013 -9.857 0.001 0.001 -9.857 -0.004 -0.001 -12.954 -0.006 -0.002 0.000 0.000 -0.004 -9.781 -0.013 -0.006 -12.835 -0.021 -0.000 -0.000 -0.001 -0.013 -9.857 -0.002 -0.021 -12.953 total augmentation occupancy for first ion, spin component: 1 7.513 -3.437 -0.021 -0.000 0.015 0.004 -0.002 -0.005 -3.437 1.650 0.029 0.004 -0.009 -0.004 0.001 0.004 -0.021 0.029 2.359 0.013 0.023 -0.432 -0.008 -0.006 -0.000 0.004 0.013 2.058 0.054 -0.008 -0.243 -0.033 0.015 -0.009 0.023 0.054 2.352 -0.006 -0.033 -0.430 0.004 -0.004 -0.432 -0.008 -0.006 0.087 0.002 0.002 -0.002 0.001 -0.008 -0.243 -0.033 0.002 0.033 0.010 -0.005 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 2159.53273 -229.11382 -243.65929 222.59400 -66.37282 9.02774 Hartree 2501.69931 480.71631 444.81318 126.95685 -51.11209 1.93789 E(xc) -230.15866 -230.88631 -230.80718 0.20384 -0.02081 0.11288 Local -5301.16451 -905.78857 -854.83312 -346.05044 118.06915 -5.90646 n-local 108.63862 106.75762 104.49192 1.29178 0.62676 0.29059 augment -20.33255 -20.09394 -20.91824 0.07887 0.22059 -0.26739 Kinetic 773.28981 789.60320 792.15162 -4.96525 -1.39494 -5.27756 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.0259663 -3.3362283 -3.2918248 0.1096608 0.0158451 -0.0823159 in kB -2.2445067 -2.4746432 -2.4417070 0.0813407 0.0117531 -0.0610577 external PRESSURE = -2.3869523 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 ----------------------------------------------------------------------------------------------- 0.368E+02 0.216E+02 -.171E+02 -.369E+02 -.202E+02 0.174E+02 0.242E-01 -.141E+01 -.296E+00 0.769E-04 0.950E-04 -.355E-04 -.339E+02 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0.442E+02 -.135E+02 -.975E+01 -.471E+02 0.132E+02 0.753E+00 0.294E+01 0.368E+00 -.368E-04 0.243E-05 0.184E-04 0.321E+02 0.710E+02 0.385E+02 -.348E+02 -.772E+02 -.412E+02 0.270E+01 0.617E+01 0.274E+01 -.519E-04 -.589E-04 -.377E-04 0.507E+02 -.474E+02 0.242E+01 -.558E+02 0.526E+02 -.152E+01 0.513E+01 -.512E+01 -.891E+00 -.582E-04 0.491E-04 0.891E-05 ----------------------------------------------------------------------------------------------- 0.306E+02 -.476E+01 0.148E+02 0.107E-12 -.142E-13 0.759E-13 -.306E+02 0.478E+01 -.148E+02 -.462E-03 0.604E-03 -.511E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.80335 5.83559 6.27827 0.017202 0.005022 0.002911 11.67434 5.61753 6.56939 -0.021151 0.009118 0.002180 9.39405 5.10640 4.97365 0.084108 -0.043542 -0.010767 4.83562 7.21449 6.52032 0.024054 -0.004204 -0.033453 2.07746 5.96297 5.98800 0.032784 0.005535 -0.007284 4.47725 4.21458 6.33804 -0.003487 0.012223 -0.003758 11.08568 5.40876 4.93526 -0.032462 0.006329 -0.000940 13.22106 6.35073 6.89907 -0.033228 -0.003307 0.026649 10.70942 5.00904 7.89755 -0.014359 -0.003606 0.005388 5.92980 7.44627 5.28680 0.011484 -0.003605 -0.026531 3.95436 8.40704 6.68355 0.002937 -0.010026 0.012214 5.71938 6.98416 7.69431 0.000215 -0.003220 0.002790 1.71117 7.40900 5.95654 0.009663 -0.000662 -0.004167 1.31352 5.27458 7.06906 0.055664 0.001036 -0.020597 1.70853 5.33086 4.68433 0.001911 0.001911 -0.002728 5.41073 3.96572 5.19809 0.003908 -0.009712 0.001311 3.33804 3.25250 6.24475 0.008043 -0.000549 0.009949 5.22101 4.00054 7.61485 0.002879 -0.001794 -0.003326 5.58170 7.70756 4.41812 0.017686 -0.016869 0.032207 11.45814 6.64220 4.17719 -0.002276 -0.002864 -0.002920 11.69843 4.21209 4.28082 -0.020801 0.000880 -0.000662 13.89580 6.62148 5.58959 -0.002341 -0.011227 0.013135 14.09243 5.44361 7.70338 -0.071192 0.003568 0.013195 13.09226 7.64195 7.64281 -0.006766 0.007879 -0.006631 9.45947 5.79611 8.11527 -0.002153 -0.001625 -0.005027 11.55933 5.14025 9.12402 -0.002561 0.001285 -0.005361 10.34678 3.57139 7.71657 0.005315 0.003509 0.002548 9.01606 4.24832 4.58556 -0.028797 0.008665 -0.003088 8.68134 5.81989 5.09188 -0.036278 0.049850 0.012765 ----------------------------------------------------------------------------------- total drift: 0.005021 0.018728 0.012085 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5019972791 eV energy without entropy= -134.5179463965 energy(sigma->0) = -134.50731365 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.969 2.195 0.006 3.170 2 0.969 2.199 0.006 3.174 3 0.956 2.251 0.013 3.220 4 0.680 0.970 0.262 1.913 5 0.694 0.988 0.167 1.849 6 0.692 0.993 0.164 1.849 7 0.678 0.981 0.240 1.900 8 0.691 0.992 0.170 1.853 9 0.690 0.987 0.168 1.845 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 0.151 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 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 11.15 15.52 1.21 27.88 total amount of memory used by VASP MPI-rank0 411352. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3185. 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): 23.254 User time (sec): 21.906 System time (sec): 1.347 Elapsed time (sec): 23.361 Maximum memory used (kb): 1193532. Average memory used (kb): N/A Minor page faults: 158610 Major page faults: 0 Voluntary context switches: 344