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 22:27:58 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 0.257 0.484 0.523- 4 1.74 5 1.75 6 1.76 2 0.775 0.470 0.548- 8 1.74 9 1.75 7 1.75 3 0.624 0.427 0.415- 28 1.01 29 1.02 7 1.72 4 0.325 0.599 0.543- 12 1.48 11 1.49 10 1.67 1 1.74 5 0.142 0.495 0.499- 13 1.49 14 1.49 15 1.49 1 1.75 6 0.301 0.349 0.528- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.736 0.453 0.412- 21 1.49 20 1.50 3 1.72 2 1.75 8 0.879 0.531 0.575- 23 1.49 22 1.50 24 1.50 2 1.74 9 0.711 0.419 0.658- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.399 0.618 0.440- 19 0.97 4 1.67 11 0.267 0.698 0.557- 4 1.49 12 0.384 0.580 0.641- 4 1.48 13 0.117 0.615 0.496- 5 1.49 14 0.091 0.437 0.589- 5 1.49 15 0.117 0.442 0.390- 5 1.49 16 0.364 0.328 0.433- 6 1.49 17 0.226 0.269 0.520- 6 1.49 18 0.351 0.331 0.634- 6 1.49 19 0.375 0.640 0.368- 10 0.97 20 0.761 0.556 0.348- 7 1.50 21 0.777 0.353 0.357- 7 1.49 22 0.924 0.554 0.466- 8 1.50 23 0.936 0.456 0.642- 8 1.49 24 0.870 0.639 0.637- 8 1.50 25 0.628 0.485 0.676- 9 1.49 26 0.768 0.430 0.761- 9 1.50 27 0.687 0.300 0.643- 9 1.49 28 0.598 0.356 0.382- 3 1.01 29 0.576 0.487 0.425- 3 1.02 LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.256577010 0.484227650 0.522937760 0.775420330 0.470238300 0.547751300 0.623646550 0.427451560 0.414678150 0.325371400 0.599056260 0.543114350 0.141533700 0.494840030 0.498579510 0.301473440 0.349073770 0.527908200 0.736180190 0.452717930 0.411503580 0.878533890 0.531326290 0.575111640 0.711219680 0.419436120 0.658389660 0.398534390 0.618126170 0.440134860 0.266548600 0.698253660 0.556839630 0.384086940 0.579860340 0.640813210 0.117032700 0.615271260 0.496066810 0.090789640 0.437360850 0.588721180 0.116792630 0.442113970 0.390098440 0.363646350 0.328246230 0.432911360 0.225524710 0.268932420 0.520267490 0.350969820 0.331229230 0.634251070 0.375075210 0.640101720 0.367940800 0.761173730 0.555570870 0.348299670 0.776982000 0.353071800 0.356978540 0.923636970 0.553681430 0.466258890 0.936380810 0.455538090 0.642405270 0.870053930 0.638927930 0.637110790 0.627904960 0.485022260 0.676432260 0.767936330 0.430380990 0.760580050 0.687134210 0.299598590 0.643320240 0.598134320 0.356116050 0.382351150 0.576139520 0.487196570 0.424664710 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) 0.25657701 0.48422765 0.52293776 0.77542033 0.47023830 0.54775130 0.62364655 0.42745156 0.41467815 0.32537140 0.59905626 0.54311435 0.14153370 0.49484003 0.49857951 0.30147344 0.34907377 0.52790820 0.73618019 0.45271793 0.41150358 0.87853389 0.53132629 0.57511164 0.71121968 0.41943612 0.65838966 0.39853439 0.61812617 0.44013486 0.26654860 0.69825366 0.55683963 0.38408694 0.57986034 0.64081321 0.11703270 0.61527126 0.49606681 0.09078964 0.43736085 0.58872118 0.11679263 0.44211397 0.39009844 0.36364635 0.32824623 0.43291136 0.22552471 0.26893242 0.52026749 0.35096982 0.33122923 0.63425107 0.37507521 0.64010172 0.36794080 0.76117373 0.55557087 0.34829967 0.77698200 0.35307180 0.35697854 0.92363697 0.55368143 0.46625889 0.93638081 0.45553809 0.64240527 0.87005393 0.63892793 0.63711079 0.62790496 0.48502226 0.67643226 0.76793633 0.43038099 0.76058005 0.68713421 0.29959859 0.64332024 0.59813432 0.35611605 0.38235115 0.57613952 0.48719657 0.42466471 position of ions in cartesian coordinates (Angst): 3.84865515 5.81073180 6.27525312 11.63130495 5.64285960 6.57301560 9.35469825 5.12941872 4.97613780 4.88057100 7.18867512 6.51737220 2.12300550 5.93808036 5.98295412 4.52210160 4.18888524 6.33489840 11.04270285 5.43261516 4.93804296 13.17800835 6.37591548 6.90133968 10.66829520 5.03323344 7.90067592 5.97801585 7.41751404 5.28161832 3.99822900 8.37904392 6.68207556 5.76130410 6.95832408 7.68975852 1.75549050 7.38325512 5.95280172 1.36184460 5.24833020 7.06465416 1.75188945 5.30536764 4.68118128 5.45469525 3.93895476 5.19493632 3.38287065 3.22718904 6.24320988 5.26454730 3.97475076 7.61101284 5.62612815 7.68122064 4.41528960 11.41760595 6.66685044 4.17959604 11.65473000 4.23686160 4.28374248 13.85455455 6.64417716 5.59510668 14.04571215 5.46645708 7.70886324 13.05080895 7.66713516 7.64532948 9.41857440 5.82026712 8.11718712 11.51904495 5.16457188 9.12696060 10.30701315 3.59518308 7.71984288 8.97201480 4.27339260 4.58821380 8.64209280 5.84635884 5.09597652 -------------------------------------------------------------------------------------------------------- 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 411357. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3190. 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 2430 Maximum index for augmentation-charges 4335 (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) : 0.4041478E+03 (-0.1592227E+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 = 1693.69703609 -Hartree energ DENC = -3207.08052227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.54062471 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.01418102 eigenvalues EBANDS = -342.66050968 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 404.14782938 eV energy without entropy = 404.16201040 energy(sigma->0) = 404.15255638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 587 total energy-change (2. order) :-0.4167193E+03 (-0.3985341E+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 = 1693.69703609 -Hartree energ DENC = -3207.08052227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.54062471 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01106771 eigenvalues EBANDS = -759.40507822 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -12.57149044 eV energy without entropy = -12.58255814 energy(sigma->0) = -12.57517967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1262200E+03 (-0.1254417E+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 = 1693.69703609 -Hartree energ DENC = -3207.08052227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.54062471 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01501709 eigenvalues EBANDS = -885.62907447 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.79153730 eV energy without entropy = -138.80655439 energy(sigma->0) = -138.79654300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1012124E+02 (-0.1009369E+02) 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 = 1693.69703609 -Hartree energ DENC = -3207.08052227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.54062471 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01768375 eigenvalues EBANDS = -895.75298189 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.91277807 eV energy without entropy = -148.93046182 energy(sigma->0) = -148.91867265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2968664E+00 (-0.2967326E+00) number of electron 64.0000012 magnetization augmentation part 1.0294178 magnetization Broyden mixing: rms(total) = 0.24796E+01 rms(broyden)= 0.24784E+01 rms(prec ) = 0.27940E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.69703609 -Hartree energ DENC = -3207.08052227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.54062471 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01801185 eigenvalues EBANDS = -896.05017642 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.20964450 eV energy without entropy = -149.22765635 energy(sigma->0) = -149.21564845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.1246683E+02 (-0.3726739E+01) number of electron 64.0000012 magnetization augmentation part 0.5871429 magnetization Broyden mixing: rms(total) = 0.13113E+01 rms(broyden)= 0.13111E+01 rms(prec ) = 0.14036E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2713 1.2713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.69703609 -Hartree energ DENC = -3321.02885146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.39522680 PAW double counting = 3167.68151198 -3068.98349095 entropy T*S EENTRO = 0.02551240 eigenvalues EBANDS = -776.17575529 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.74281900 eV energy without entropy = -136.76833140 energy(sigma->0) = -136.75132313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1433492E+01 (-0.5061456E+00) number of electron 64.0000013 magnetization augmentation part 0.4594890 magnetization Broyden mixing: rms(total) = 0.60225E+00 rms(broyden)= 0.60202E+00 rms(prec ) = 0.66440E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3247 1.3247 1.3247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.69703609 -Hartree energ DENC = -3365.81682948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.17675418 PAW double counting = 5325.78332425 -5227.57264228 entropy T*S EENTRO = 0.02317826 eigenvalues EBANDS = -733.24613936 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.30932692 eV energy without entropy = -135.33250518 energy(sigma->0) = -135.31705301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6261548E+00 (-0.9136208E-01) number of electron 64.0000013 magnetization augmentation part 0.4914854 magnetization Broyden mixing: rms(total) = 0.21130E+00 rms(broyden)= 0.21128E+00 rms(prec ) = 0.25174E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4905 2.2332 1.1192 1.1192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.69703609 -Hartree energ DENC = -3385.74479362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.97703979 PAW double counting = 6196.19546578 -6098.17432607 entropy T*S EENTRO = 0.01967603 eigenvalues EBANDS = -714.29926155 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.68317212 eV energy without entropy = -134.70284815 energy(sigma->0) = -134.68973079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1581816E+00 (-0.3026352E-01) number of electron 64.0000013 magnetization augmentation part 0.4972564 magnetization Broyden mixing: rms(total) = 0.59541E-01 rms(broyden)= 0.59492E-01 rms(prec ) = 0.94439E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3788 2.2090 1.1585 1.1585 0.9891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.69703609 -Hartree energ DENC = -3407.63645921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.50813720 PAW double counting = 6664.91518385 -6567.03348595 entropy T*S EENTRO = 0.01722644 eigenvalues EBANDS = -693.63862037 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52499051 eV energy without entropy = -134.54221695 energy(sigma->0) = -134.53073266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.1927875E-01 (-0.5069156E-02) number of electron 64.0000013 magnetization augmentation part 0.4911231 magnetization Broyden mixing: rms(total) = 0.39405E-01 rms(broyden)= 0.39389E-01 rms(prec ) = 0.66778E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4813 2.0460 2.0460 0.9609 1.1767 1.1767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.69703609 -Hartree energ DENC = -3414.84800548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.78489496 PAW double counting = 6659.60430301 -6561.71389881 entropy T*S EENTRO = 0.01558097 eigenvalues EBANDS = -686.69161393 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50571176 eV energy without entropy = -134.52129273 energy(sigma->0) = -134.51090542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.8240743E-02 (-0.9659713E-03) number of electron 64.0000013 magnetization augmentation part 0.4904130 magnetization Broyden mixing: rms(total) = 0.18127E-01 rms(broyden)= 0.18124E-01 rms(prec ) = 0.42159E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5302 2.4302 2.4302 1.0312 1.0312 1.1293 1.1293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.69703609 -Hartree energ DENC = -3420.32774340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.93500112 PAW double counting = 6621.93567099 -6524.01168454 entropy T*S EENTRO = 0.01598188 eigenvalues EBANDS = -681.38772459 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49747102 eV energy without entropy = -134.51345290 energy(sigma->0) = -134.50279831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.3844546E-02 (-0.6964212E-03) number of electron 64.0000013 magnetization augmentation part 0.4904442 magnetization Broyden mixing: rms(total) = 0.12304E-01 rms(broyden)= 0.12302E-01 rms(prec ) = 0.27612E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5962 3.0010 2.5029 0.9181 1.1810 1.1810 1.1945 1.1945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.69703609 -Hartree energ DENC = -3426.31699576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.12636243 PAW double counting = 6609.65102019 -6511.71239230 entropy T*S EENTRO = 0.01621907 eigenvalues EBANDS = -675.60086762 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49362647 eV energy without entropy = -134.50984554 energy(sigma->0) = -134.49903283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 441 total energy-change (2. order) :-0.3166358E-02 (-0.2832861E-03) number of electron 64.0000013 magnetization augmentation part 0.4905812 magnetization Broyden mixing: rms(total) = 0.83565E-02 rms(broyden)= 0.83554E-02 rms(prec ) = 0.17179E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8062 4.2633 2.3913 2.3913 1.1329 1.1329 0.9495 1.0942 1.0942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.69703609 -Hartree energ DENC = -3429.99608893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17954208 PAW double counting = 6586.53858940 -6488.58677920 entropy T*S EENTRO = 0.01574238 eigenvalues EBANDS = -671.99082609 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49679283 eV energy without entropy = -134.51253521 energy(sigma->0) = -134.50204029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.7730028E-02 (-0.2756425E-03) number of electron 64.0000013 magnetization augmentation part 0.4910722 magnetization Broyden mixing: rms(total) = 0.51343E-02 rms(broyden)= 0.51328E-02 rms(prec ) = 0.83858E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8699 4.9967 2.6920 2.2859 1.1587 1.1587 1.2891 1.2891 0.9793 0.9793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.69703609 -Hartree energ DENC = -3433.26604214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.22240372 PAW double counting = 6587.75225485 -6489.79855129 entropy T*S EENTRO = 0.01543585 eigenvalues EBANDS = -668.77305136 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50452286 eV energy without entropy = -134.51995871 energy(sigma->0) = -134.50966814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.6313471E-02 (-0.9269231E-04) number of electron 64.0000013 magnetization augmentation part 0.4916738 magnetization Broyden mixing: rms(total) = 0.38319E-02 rms(broyden)= 0.38308E-02 rms(prec ) = 0.56575E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9205 5.9022 2.7513 2.2825 1.9857 1.1349 1.1349 1.0833 1.0833 0.9538 0.8937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.69703609 -Hartree energ DENC = -3433.73975579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20690024 PAW double counting = 6588.22016038 -6490.26788099 entropy T*S EENTRO = 0.01592481 eigenvalues EBANDS = -668.28921249 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51083633 eV energy without entropy = -134.52676114 energy(sigma->0) = -134.51614460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3354805E-02 (-0.3590543E-04) number of electron 64.0000013 magnetization augmentation part 0.4912746 magnetization Broyden mixing: rms(total) = 0.28347E-02 rms(broyden)= 0.28340E-02 rms(prec ) = 0.40573E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9784 6.6630 3.0572 2.2099 2.2099 1.2769 1.2769 1.1235 1.1235 0.9553 0.9333 0.9333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.69703609 -Hartree energ DENC = -3434.02493927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20476813 PAW double counting = 6593.77625191 -6495.82547482 entropy T*S EENTRO = 0.01596003 eigenvalues EBANDS = -668.00378463 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51419113 eV energy without entropy = -134.53015116 energy(sigma->0) = -134.51951114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1764391E-02 (-0.2598493E-04) number of electron 64.0000013 magnetization augmentation part 0.4911568 magnetization Broyden mixing: rms(total) = 0.12876E-02 rms(broyden)= 0.12868E-02 rms(prec ) = 0.22086E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0123 7.1612 3.5060 2.3546 2.3546 1.1119 1.1119 1.2479 1.2479 1.2665 0.9773 0.9039 0.9039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.69703609 -Hartree energ DENC = -3434.03020606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19846355 PAW double counting = 6595.76848250 -6497.81736754 entropy T*S EENTRO = 0.01566062 eigenvalues EBANDS = -667.99401610 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51595552 eV energy without entropy = -134.53161614 energy(sigma->0) = -134.52117573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1263714E-02 (-0.1171612E-04) number of electron 64.0000013 magnetization augmentation part 0.4910567 magnetization Broyden mixing: rms(total) = 0.17901E-02 rms(broyden)= 0.17897E-02 rms(prec ) = 0.22135E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0185 7.6605 3.6184 2.3501 2.3501 1.8975 1.1446 1.1446 1.1689 0.9205 0.9750 0.9750 1.0176 1.0176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.69703609 -Hartree energ DENC = -3434.10877800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19868329 PAW double counting = 6596.35625215 -6498.40556068 entropy T*S EENTRO = 0.01571337 eigenvalues EBANDS = -667.91655689 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51721924 eV energy without entropy = -134.53293261 energy(sigma->0) = -134.52245703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.4970845E-03 (-0.1976577E-05) number of electron 64.0000013 magnetization augmentation part 0.4910157 magnetization Broyden mixing: rms(total) = 0.99808E-03 rms(broyden)= 0.99802E-03 rms(prec ) = 0.13315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1477 8.3492 4.5084 2.7034 2.6253 2.0428 1.3728 1.1116 1.1116 1.1572 1.1572 0.9250 1.0456 0.9791 0.9791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.69703609 -Hartree energ DENC = -3434.12324060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19837838 PAW double counting = 6595.18832917 -6497.23750415 entropy T*S EENTRO = 0.01575265 eigenvalues EBANDS = -667.90245930 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51771632 eV energy without entropy = -134.53346897 energy(sigma->0) = -134.52296721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.4732859E-03 (-0.9687435E-05) number of electron 64.0000013 magnetization augmentation part 0.4911763 magnetization Broyden mixing: rms(total) = 0.10533E-02 rms(broyden)= 0.10529E-02 rms(prec ) = 0.12177E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0557 8.3850 4.6568 2.7916 2.4848 1.9082 1.3408 1.3408 1.0848 1.0848 1.1124 1.1124 0.9229 0.9935 0.9935 0.6235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.69703609 -Hartree energ DENC = -3434.09846110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19665774 PAW double counting = 6593.69028659 -6495.73924250 entropy T*S EENTRO = 0.01588256 eigenvalues EBANDS = -667.92634043 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51818961 eV energy without entropy = -134.53407217 energy(sigma->0) = -134.52348380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) :-0.2677969E-04 (-0.1105642E-05) number of electron 64.0000013 magnetization augmentation part 0.4911573 magnetization Broyden mixing: rms(total) = 0.81112E-03 rms(broyden)= 0.81095E-03 rms(prec ) = 0.93019E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0442 8.3779 4.7578 2.6621 2.6621 1.7667 1.7667 1.2783 1.2783 1.1460 1.1460 1.2850 0.9782 0.9782 0.9213 0.8515 0.8515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.69703609 -Hartree energ DENC = -3434.10776936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19712248 PAW double counting = 6594.07867004 -6496.12762824 entropy T*S EENTRO = 0.01584259 eigenvalues EBANDS = -667.91748143 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51821639 eV energy without entropy = -134.53405898 energy(sigma->0) = -134.52349725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.6937899E-04 (-0.2565425E-05) number of electron 64.0000013 magnetization augmentation part 0.4910833 magnetization Broyden mixing: rms(total) = 0.42090E-03 rms(broyden)= 0.42050E-03 rms(prec ) = 0.49862E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1051 8.5801 5.6466 2.8142 2.8142 2.2128 2.2128 1.1740 1.1740 1.1504 1.1504 1.1542 1.0096 1.0096 0.9515 0.9515 0.8900 0.8900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.69703609 -Hartree energ DENC = -3434.11123507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19705817 PAW double counting = 6594.12697258 -6496.17573259 entropy T*S EENTRO = 0.01575877 eigenvalues EBANDS = -667.91413515 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51828577 eV energy without entropy = -134.53404454 energy(sigma->0) = -134.52353869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2808809E-04 (-0.3836423E-06) number of electron 64.0000013 magnetization augmentation part 0.4910994 magnetization Broyden mixing: rms(total) = 0.30527E-03 rms(broyden)= 0.30516E-03 rms(prec ) = 0.34639E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0878 8.8706 5.9788 3.1807 2.5403 2.3573 2.0981 1.1260 1.1260 1.1004 1.1004 1.1669 1.1669 1.1409 0.9691 0.9691 0.9362 0.8763 0.8763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.69703609 -Hartree energ DENC = -3434.10981838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19704685 PAW double counting = 6594.10759101 -6496.15642107 entropy T*S EENTRO = 0.01577313 eigenvalues EBANDS = -667.91551292 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51831386 eV energy without entropy = -134.53408699 energy(sigma->0) = -134.52357157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.8156851E-05 (-0.1409190E-06) number of electron 64.0000013 magnetization augmentation part 0.4910994 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.69703609 -Hartree energ DENC = -3434.11243476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19717097 PAW double counting = 6594.16993182 -6496.21880647 entropy T*S EENTRO = 0.01577913 eigenvalues EBANDS = -667.91299023 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51832201 eV energy without entropy = -134.53410114 energy(sigma->0) = -134.52358172 -------------------------------------------------------------------------------------------------------- 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 -72.3470 2 -71.9351 3 -72.2122 4 -93.2459 5 -92.9147 6 -93.0145 7 -92.7564 8 -92.6802 9 -92.6156 10 -80.0845 11 -40.1329 12 -40.0766 13 -40.1650 14 -40.0036 15 -40.0301 16 -40.1328 17 -40.2715 18 -40.1669 19 -44.4159 20 -39.6668 21 -39.7012 22 -39.9800 23 -39.8118 24 -39.8102 25 -39.7242 26 -39.7874 27 -39.7701 28 -42.9239 29 -42.8041 E-fermi : -5.0783 XC(G=0): -1.8693 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4408 2.00000 2 -20.3829 2.00000 3 -20.1059 2.00000 4 -19.6057 2.00000 5 -13.4864 2.00000 6 -12.9936 2.00000 7 -12.7692 2.00000 8 -12.6929 2.00000 9 -12.1376 2.00000 10 -11.3954 2.00000 11 -11.2277 2.00000 12 -10.7208 2.00000 13 -9.3925 2.00000 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5.46929 5.46929 Ewald 2160.93018 -227.24902 -239.98597 216.18164 -66.01178 11.26697 Hartree 2503.18039 482.10754 448.82666 121.08518 -50.95414 3.36172 E(xc) -230.18187 -230.88036 -230.80729 0.20366 -0.02201 0.11568 Local -5304.01893 -909.06837 -862.61781 -333.72189 117.51117 -9.43532 n-local 108.73270 106.78683 104.51841 1.32572 0.66176 0.32166 augment -20.34202 -20.09621 -20.91839 0.08134 0.22054 -0.27403 Kinetic 773.20965 789.59420 792.27664 -4.97353 -1.38428 -5.34684 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.0206133 -3.3361106 -3.2384555 0.1821163 0.0212672 0.0098286 in kB -2.2405362 -2.4745559 -2.4021204 0.1350846 0.0157749 0.0072904 external PRESSURE = -2.3724042 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors 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0.446E-04 ----------------------------------------------------------------------------------------------- 0.304E+02 -.515E+01 0.149E+02 -.185E-12 0.284E-13 -.161E-12 -.304E+02 0.514E+01 -.149E+02 -.132E-02 0.973E-03 -.107E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.84866 5.81073 6.27525 0.004005 -0.021290 -0.011107 11.63130 5.64286 6.57302 -0.015765 0.011524 -0.031813 9.35470 5.12942 4.97614 -0.083557 0.035891 0.007017 4.88057 7.18868 6.51737 0.047967 -0.002349 -0.116354 2.12301 5.93808 5.98295 0.016624 -0.012017 0.017287 4.52210 4.18889 6.33490 -0.006317 0.019994 -0.014124 11.04270 5.43262 4.93804 0.042592 0.040056 0.002622 13.17801 6.37592 6.90134 -0.007113 -0.026751 0.065383 10.66830 5.03323 7.90068 -0.002581 -0.009347 0.015773 5.97802 7.41751 5.28162 -0.045906 -0.008515 0.043927 3.99823 8.37904 6.68208 0.002966 0.010581 0.002382 5.76130 6.95832 7.68976 0.036060 -0.008395 0.041487 1.75549 7.38326 5.95280 0.007558 0.009111 -0.007030 1.36184 5.24833 7.06465 0.024248 -0.000034 -0.009048 1.75189 5.30537 4.68118 0.005140 -0.000176 -0.016564 5.45470 3.93895 5.19494 0.007601 -0.008622 -0.002903 3.38287 3.22719 6.24321 0.002220 -0.001191 0.006741 5.26455 3.97475 7.61101 0.015890 -0.000638 0.013228 5.62613 7.68122 4.41529 0.020247 -0.012428 0.019386 11.41761 6.66685 4.17960 -0.010571 -0.018780 0.009219 11.65473 4.23686 4.28374 -0.005360 -0.012752 -0.005717 13.85455 6.64418 5.59511 0.010909 -0.001078 -0.020925 14.04571 5.46646 7.70886 -0.049371 0.014503 0.001494 13.05081 7.66714 7.64533 -0.009669 0.009301 -0.006506 9.41857 5.82027 8.11719 -0.010414 -0.001564 0.001175 11.51904 5.16457 9.12696 -0.008917 0.003026 -0.007310 10.30701 3.59518 7.71984 0.002857 0.004594 0.003586 8.97201 4.27339 4.58821 -0.017456 0.006846 -0.004182 8.64209 5.84636 5.09598 0.026112 -0.019499 0.002877 ----------------------------------------------------------------------------------- total drift: 0.006968 -0.008183 0.000677 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5183220131 eV energy without entropy= -134.5341011416 energy(sigma->0) = -134.52358172 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.681 0.970 0.262 1.912 5 0.694 0.988 0.167 1.850 6 0.693 0.993 0.164 1.850 7 0.679 0.982 0.241 1.902 8 0.691 0.992 0.170 1.854 9 0.691 0.987 0.169 1.846 10 1.246 2.938 0.010 4.195 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.153 13 0.150 0.001 0.000 0.151 14 0.150 0.001 0.000 0.151 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 18 0.150 0.001 0.000 0.151 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 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 11.15 15.52 1.21 27.88 total amount of memory used by VASP MPI-rank0 411357. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3190. 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): 146.738 User time (sec): 145.690 System time (sec): 1.048 Elapsed time (sec): 146.862 Maximum memory used (kb): 1197456. Average memory used (kb): N/A Minor page faults: 165232 Major page faults: 0 Voluntary context switches: 2179