vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.26 21:41:06 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 0.292 0.458 0.520- 4 1.74 5 1.76 6 1.76 2 0.742 0.495 0.551- 8 1.74 9 1.75 7 1.75 3 0.591 0.452 0.418- 28 1.02 29 1.03 7 1.71 4 0.361 0.572 0.541- 12 1.49 11 1.49 10 1.67 1 1.74 5 0.177 0.468 0.496- 13 1.49 14 1.49 15 1.49 1 1.76 6 0.337 0.322 0.525- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.703 0.477 0.414- 21 1.50 20 1.50 3 1.71 2 1.75 8 0.846 0.556 0.578- 23 1.50 22 1.50 24 1.50 2 1.74 9 0.678 0.444 0.661- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.433 0.593 0.437- 19 0.97 4 1.67 11 0.302 0.672 0.553- 4 1.49 12 0.420 0.553 0.638- 4 1.49 13 0.153 0.589 0.493- 5 1.49 14 0.126 0.411 0.586- 5 1.49 15 0.153 0.416 0.387- 5 1.49 16 0.399 0.302 0.430- 6 1.49 17 0.261 0.242 0.517- 6 1.49 18 0.387 0.305 0.631- 6 1.49 19 0.411 0.614 0.365- 10 0.97 20 0.728 0.580 0.351- 7 1.50 21 0.744 0.378 0.360- 7 1.50 22 0.890 0.579 0.469- 8 1.50 23 0.904 0.480 0.645- 8 1.50 24 0.837 0.663 0.640- 8 1.50 25 0.595 0.510 0.680- 9 1.49 26 0.735 0.455 0.764- 9 1.50 27 0.654 0.324 0.646- 9 1.49 28 0.565 0.381 0.385- 3 1.02 29 0.542 0.512 0.427- 3 1.03 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) 0.292086940 0.457725700 0.519715850 0.742491140 0.494717490 0.550779830 0.590824990 0.452000520 0.417683320 0.360557430 0.572481900 0.540566460 0.176850380 0.468267480 0.495700260 0.337081170 0.322444110 0.524816340 0.702892950 0.477173340 0.414426610 0.845583670 0.555927520 0.577919680 0.677996030 0.444163490 0.661169080 0.433460010 0.592519960 0.437075230 0.302253800 0.672141980 0.553317390 0.419971190 0.553436470 0.637741450 0.152637510 0.588777030 0.492986540 0.125728420 0.410966850 0.585815580 0.152540650 0.415597240 0.386966240 0.399278530 0.301959030 0.429726880 0.261071360 0.242413320 0.516812530 0.386657570 0.304776270 0.631144940 0.410644660 0.613804470 0.364609360 0.727854490 0.580225230 0.351343300 0.744140820 0.377698040 0.359936880 0.890349490 0.578633030 0.468852370 0.904048280 0.480388180 0.644943980 0.836839670 0.663410410 0.640180140 0.594621510 0.509696190 0.679595940 0.734555850 0.455033710 0.763563250 0.653667180 0.324338510 0.646244770 0.565331220 0.380597040 0.385360100 0.542417010 0.511653840 0.427426260 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) 0.29208694 0.45772570 0.51971585 0.74249114 0.49471749 0.55077983 0.59082499 0.45200052 0.41768332 0.36055743 0.57248190 0.54056646 0.17685038 0.46826748 0.49570026 0.33708117 0.32244411 0.52481634 0.70289295 0.47717334 0.41442661 0.84558367 0.55592752 0.57791968 0.67799603 0.44416349 0.66116908 0.43346001 0.59251996 0.43707523 0.30225380 0.67214198 0.55331739 0.41997119 0.55343647 0.63774145 0.15263751 0.58877703 0.49298654 0.12572842 0.41096685 0.58581558 0.15254065 0.41559724 0.38696624 0.39927853 0.30195903 0.42972688 0.26107136 0.24241332 0.51681253 0.38665757 0.30477627 0.63114494 0.41064466 0.61380447 0.36460936 0.72785449 0.58022523 0.35134330 0.74414082 0.37769804 0.35993688 0.89034949 0.57863303 0.46885237 0.90404828 0.48038818 0.64494398 0.83683967 0.66341041 0.64018014 0.59462151 0.50969619 0.67959594 0.73455585 0.45503371 0.76356325 0.65366718 0.32433851 0.64624477 0.56533122 0.38059704 0.38536010 0.54241701 0.51165384 0.42742626 position of ions in cartesian coordinates (Angst): 4.38130410 5.49270840 6.23659020 11.13736710 5.93660988 6.60935796 8.86237485 5.42400624 5.01219984 5.40836145 6.86978280 6.48679752 2.65275570 5.61920976 5.94840312 5.05621755 3.86932932 6.29779608 10.54339425 5.72608008 4.97311932 12.68375505 6.67113024 6.93503616 10.16994045 5.32996188 7.93402896 6.50190015 7.11023952 5.24490276 4.53380700 8.06570376 6.63980868 6.29956785 6.64123764 7.65289740 2.28956265 7.06532436 5.91583848 1.88592630 4.93160220 7.02978696 2.28810975 4.98716688 4.64359488 5.98917795 3.62350836 5.15672256 3.91607040 2.90895984 6.20175036 5.79986355 3.65731524 7.57373928 6.15966990 7.36565364 4.37531232 10.91781735 6.96270276 4.21611960 11.16211230 4.53237648 4.31924256 13.35524235 6.94359636 5.62622844 13.56072420 5.76465816 7.73932776 12.55259505 7.96092492 7.68216168 8.91932265 6.11635428 8.15515128 11.01833775 5.46040452 9.16275900 9.80500770 3.89206212 7.75493724 8.47996830 4.56716448 4.62432120 8.13625515 6.13984608 5.12911512 -------------------------------------------------------------------------------------------------------- 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 2431 Maximum index for augmentation-charges 4328 (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) : 0.4060793E+03 (-0.1590170E+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 = 1889.53994248 -Hartree energ DENC = -3402.49320129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.69892707 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.03570387 eigenvalues EBANDS = -341.29604921 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 406.07929672 eV energy without entropy = 406.11500059 energy(sigma->0) = 406.09119801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4183643E+03 (-0.3987964E+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 = 1889.53994248 -Hartree energ DENC = -3402.49320129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.69892707 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00465147 eigenvalues EBANDS = -759.70072610 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -12.28502483 eV energy without entropy = -12.28967630 energy(sigma->0) = -12.28657532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1283540E+03 (-0.1276626E+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 = 1889.53994248 -Hartree energ DENC = -3402.49320129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.69892707 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01379663 eigenvalues EBANDS = -888.06391621 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.63906977 eV energy without entropy = -140.65286641 energy(sigma->0) = -140.64366865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8316873E+01 (-0.8298862E+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 = 1889.53994248 -Hartree energ DENC = -3402.49320129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.69892707 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01848374 eigenvalues EBANDS = -896.38547665 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.95594311 eV energy without entropy = -148.97442685 energy(sigma->0) = -148.96210435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2231887E+00 (-0.2230722E+00) number of electron 63.9999962 magnetization augmentation part 1.0280346 magnetization Broyden mixing: rms(total) = 0.24754E+01 rms(broyden)= 0.24742E+01 rms(prec ) = 0.27885E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1889.53994248 -Hartree energ DENC = -3402.49320129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.69892707 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01872042 eigenvalues EBANDS = -896.60890206 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.17913183 eV energy without entropy = -149.19785225 energy(sigma->0) = -149.18537197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.1232726E+02 (-0.3681096E+01) number of electron 63.9999963 magnetization augmentation part 0.5876471 magnetization Broyden mixing: rms(total) = 0.13065E+01 rms(broyden)= 0.13062E+01 rms(prec ) = 0.13993E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2727 1.2727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1889.53994248 -Hartree energ DENC = -3515.43396606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.49032277 PAW double counting = 3165.39928662 -3066.69739857 entropy T*S EENTRO = 0.02209237 eigenvalues EBANDS = -777.81814537 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.85187432 eV energy without entropy = -136.87396670 energy(sigma->0) = -136.85923845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1470424E+01 (-0.4739355E+00) number of electron 63.9999962 magnetization augmentation part 0.4641150 magnetization Broyden mixing: rms(total) = 0.59864E+00 rms(broyden)= 0.59843E+00 rms(prec ) = 0.66124E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3297 1.2658 1.3936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1889.53994248 -Hartree energ DENC = -3560.01237269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.26586716 PAW double counting = 5312.81411978 -5214.60436067 entropy T*S EENTRO = 0.02042016 eigenvalues EBANDS = -735.05105827 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.38145062 eV energy without entropy = -135.40187078 energy(sigma->0) = -135.38825734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6309792E+00 (-0.9175883E-01) number of electron 63.9999963 magnetization augmentation part 0.4945202 magnetization Broyden mixing: rms(total) = 0.20544E+00 rms(broyden)= 0.20541E+00 rms(prec ) = 0.24714E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4879 2.2239 1.1198 1.1198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1889.53994248 -Hartree energ DENC = -3580.70526335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.11066959 PAW double counting = 6204.58439195 -6106.57501966 entropy T*S EENTRO = 0.01907788 eigenvalues EBANDS = -715.37026178 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.75047145 eV energy without entropy = -134.76954933 energy(sigma->0) = -134.75683074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1603095E+00 (-0.2757039E-01) number of electron 63.9999964 magnetization augmentation part 0.5001680 magnetization Broyden mixing: rms(total) = 0.58139E-01 rms(broyden)= 0.58092E-01 rms(prec ) = 0.95064E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3962 2.2098 1.1756 1.1756 1.0236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1889.53994248 -Hartree energ DENC = -3602.47619289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.60672477 PAW double counting = 6656.75119768 -6558.87719492 entropy T*S EENTRO = 0.01875881 eigenvalues EBANDS = -694.79938936 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59016200 eV energy without entropy = -134.60892081 energy(sigma->0) = -134.59641493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.2213037E-01 (-0.5514399E-02) number of electron 63.9999964 magnetization augmentation part 0.4933823 magnetization Broyden mixing: rms(total) = 0.39865E-01 rms(broyden)= 0.39848E-01 rms(prec ) = 0.67526E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5271 2.1544 2.1544 0.9634 1.1817 1.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1889.53994248 -Hartree energ DENC = -3610.56441625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.91386082 PAW double counting = 6655.02784858 -6557.14591955 entropy T*S EENTRO = 0.01863265 eigenvalues EBANDS = -687.00397179 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56803162 eV energy without entropy = -134.58666427 energy(sigma->0) = -134.57424251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.9667059E-02 (-0.1033208E-02) number of electron 63.9999964 magnetization augmentation part 0.4934308 magnetization Broyden mixing: rms(total) = 0.16117E-01 rms(broyden)= 0.16113E-01 rms(prec ) = 0.40600E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5390 2.4818 2.4818 0.9941 0.9941 1.1412 1.1412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1889.53994248 -Hartree energ DENC = -3616.23346975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.04995226 PAW double counting = 6611.52210932 -6513.60324131 entropy T*S EENTRO = 0.01892751 eigenvalues EBANDS = -681.49857651 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55836456 eV energy without entropy = -134.57729208 energy(sigma->0) = -134.56467373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.4278536E-02 (-0.6778789E-03) number of electron 63.9999964 magnetization augmentation part 0.4938475 magnetization Broyden mixing: rms(total) = 0.13637E-01 rms(broyden)= 0.13635E-01 rms(prec ) = 0.28473E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6161 2.9910 2.5588 0.9490 1.2091 1.2091 1.1978 1.1978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1889.53994248 -Hartree energ DENC = -3621.70930457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.22132873 PAW double counting = 6607.55674868 -6509.62531312 entropy T*S EENTRO = 0.01893404 eigenvalues EBANDS = -676.20241370 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55408603 eV energy without entropy = -134.57302007 energy(sigma->0) = -134.56039737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.4681419E-02 (-0.6927750E-03) number of electron 63.9999964 magnetization augmentation part 0.4928725 magnetization Broyden mixing: rms(total) = 0.10715E-01 rms(broyden)= 0.10709E-01 rms(prec ) = 0.17747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7225 3.9208 2.3288 2.3288 1.1467 1.1467 0.9725 0.9678 0.9678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1889.53994248 -Hartree energ DENC = -3626.19952539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.28765706 PAW double counting = 6583.59088520 -6485.64578846 entropy T*S EENTRO = 0.01870727 eigenvalues EBANDS = -671.79663704 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55876745 eV energy without entropy = -134.57747472 energy(sigma->0) = -134.56500320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.5469434E-02 (-0.2849115E-03) number of electron 63.9999964 magnetization augmentation part 0.4935536 magnetization Broyden mixing: rms(total) = 0.76180E-02 rms(broyden)= 0.76140E-02 rms(prec ) = 0.11224E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6777 4.2152 2.3456 2.3456 1.1946 1.1946 0.9661 0.8932 0.9721 0.9721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1889.53994248 -Hartree energ DENC = -3628.44045167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.32319814 PAW double counting = 6585.27582768 -6487.32951252 entropy T*S EENTRO = 0.01885001 eigenvalues EBANDS = -669.59808245 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56423688 eV energy without entropy = -134.58308689 energy(sigma->0) = -134.57052022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.4168000E-02 (-0.1615904E-03) number of electron 63.9999964 magnetization augmentation part 0.4942736 magnetization Broyden mixing: rms(total) = 0.50579E-02 rms(broyden)= 0.50534E-02 rms(prec ) = 0.78583E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7314 4.9857 2.3535 2.3535 1.2059 1.2059 1.0794 1.0794 1.0250 1.0128 1.0128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1889.53994248 -Hartree energ DENC = -3628.77801864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.31306441 PAW double counting = 6584.70383730 -6486.75941778 entropy T*S EENTRO = 0.01889319 eigenvalues EBANDS = -669.25269727 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56840488 eV energy without entropy = -134.58729807 energy(sigma->0) = -134.57470261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.4093227E-02 (-0.3983068E-04) number of electron 63.9999964 magnetization augmentation part 0.4941123 magnetization Broyden mixing: rms(total) = 0.39963E-02 rms(broyden)= 0.39952E-02 rms(prec ) = 0.58799E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8104 5.7936 2.8122 2.3234 1.5050 1.2627 1.2627 1.0110 1.0110 1.1318 0.9002 0.9002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1889.53994248 -Hartree energ DENC = -3629.09862421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.30301563 PAW double counting = 6588.27719240 -6490.33307711 entropy T*S EENTRO = 0.01884814 eigenvalues EBANDS = -668.92578687 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57249811 eV energy without entropy = -134.59134624 energy(sigma->0) = -134.57878082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2651561E-02 (-0.1537102E-04) number of electron 63.9999964 magnetization augmentation part 0.4941226 magnetization Broyden mixing: rms(total) = 0.28779E-02 rms(broyden)= 0.28778E-02 rms(prec ) = 0.42358E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9136 6.8541 3.0547 2.1777 2.1777 1.0209 1.0209 1.2079 1.2079 1.1433 1.1433 0.9771 0.9771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1889.53994248 -Hartree energ DENC = -3629.28017017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.29629917 PAW double counting = 6589.69136578 -6491.74758576 entropy T*S EENTRO = 0.01887418 eigenvalues EBANDS = -668.73986678 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57514967 eV energy without entropy = -134.59402385 energy(sigma->0) = -134.58144106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.2455436E-02 (-0.4545803E-04) number of electron 63.9999964 magnetization augmentation part 0.4937880 magnetization Broyden mixing: rms(total) = 0.17673E-02 rms(broyden)= 0.17653E-02 rms(prec ) = 0.24995E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9020 7.0823 3.4359 2.3326 2.3326 1.1316 1.1316 1.1877 1.1877 1.0421 1.0421 1.0237 0.9362 0.8595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1889.53994248 -Hartree energ DENC = -3629.41894787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.29350089 PAW double counting = 6590.61583784 -6492.67215262 entropy T*S EENTRO = 0.01884768 eigenvalues EBANDS = -668.60062493 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57760510 eV energy without entropy = -134.59645278 energy(sigma->0) = -134.58388766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8455051E-03 (-0.1021156E-04) number of electron 63.9999964 magnetization augmentation part 0.4937648 magnetization Broyden mixing: rms(total) = 0.14752E-02 rms(broyden)= 0.14745E-02 rms(prec ) = 0.18662E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8966 7.5047 3.5602 2.3184 2.3184 1.4518 1.1530 1.1530 1.2086 1.2086 0.9405 0.9405 1.0243 0.9591 0.8107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1889.53994248 -Hartree energ DENC = -3629.41298174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.29039672 PAW double counting = 6590.35739561 -6492.41440557 entropy T*S EENTRO = 0.01883466 eigenvalues EBANDS = -668.60362421 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57845061 eV energy without entropy = -134.59728527 energy(sigma->0) = -134.58472883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.4392874E-03 (-0.4311475E-05) number of electron 63.9999964 magnetization augmentation part 0.4936099 magnetization Broyden mixing: rms(total) = 0.11528E-02 rms(broyden)= 0.11524E-02 rms(prec ) = 0.14571E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0043 8.1080 4.5179 2.6588 2.4738 2.0109 1.0600 1.0600 1.1757 1.1757 1.2090 0.9405 0.9405 0.9078 0.9130 0.9130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1889.53994248 -Hartree energ DENC = -3629.47400218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.29304650 PAW double counting = 6590.18409447 -6492.24145858 entropy T*S EENTRO = 0.01884286 eigenvalues EBANDS = -668.54534689 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57888990 eV energy without entropy = -134.59773275 energy(sigma->0) = -134.58517085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.3962762E-03 (-0.3794910E-05) number of electron 63.9999964 magnetization augmentation part 0.4937639 magnetization Broyden mixing: rms(total) = 0.46961E-03 rms(broyden)= 0.46918E-03 rms(prec ) = 0.61331E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9537 8.2733 4.6531 2.6949 2.3272 1.6364 1.6364 1.0502 1.0502 1.1528 1.1528 0.9643 0.9643 0.9980 0.9980 0.9398 0.7672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1889.53994248 -Hartree energ DENC = -3629.45321923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.29156762 PAW double counting = 6588.50106728 -6490.55775719 entropy T*S EENTRO = 0.01885482 eigenvalues EBANDS = -668.56573339 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57928617 eV energy without entropy = -134.59814099 energy(sigma->0) = -134.58557111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 352 total energy-change (2. order) :-0.5697545E-04 (-0.5025007E-06) number of electron 63.9999964 magnetization augmentation part 0.4938311 magnetization Broyden mixing: rms(total) = 0.33470E-03 rms(broyden)= 0.33449E-03 rms(prec ) = 0.45034E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9980 8.3514 5.2235 2.8107 2.4273 1.9595 1.9595 1.0448 1.0448 1.2146 1.2146 0.9633 0.9633 0.9843 0.9843 0.8842 0.9677 0.9677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1889.53994248 -Hartree energ DENC = -3629.45134593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.29152835 PAW double counting = 6588.96754687 -6491.02412655 entropy T*S EENTRO = 0.01884617 eigenvalues EBANDS = -668.56772596 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57934315 eV energy without entropy = -134.59818931 energy(sigma->0) = -134.58562520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 321 total energy-change (2. order) :-0.9881650E-04 (-0.5592853E-06) number of electron 63.9999964 magnetization augmentation part 0.4938381 magnetization Broyden mixing: rms(total) = 0.25209E-03 rms(broyden)= 0.25202E-03 rms(prec ) = 0.31007E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0531 8.7488 5.9503 3.2435 2.4654 2.0056 2.0056 1.5143 1.0337 1.0337 0.9736 0.9736 1.1480 1.1480 1.0334 1.0334 0.9030 0.8708 0.8708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1889.53994248 -Hartree energ DENC = -3629.44733241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.29133812 PAW double counting = 6589.28691571 -6491.34329979 entropy T*S EENTRO = 0.01884102 eigenvalues EBANDS = -668.57183853 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57944196 eV energy without entropy = -134.59828299 energy(sigma->0) = -134.58572230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3308477E-04 (-0.2617543E-06) number of electron 63.9999964 magnetization augmentation part 0.4938182 magnetization Broyden mixing: rms(total) = 0.21527E-03 rms(broyden)= 0.21524E-03 rms(prec ) = 0.25253E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0757 8.9065 6.1808 3.5817 2.6111 2.0937 1.7898 1.6237 1.6237 1.0544 1.0544 1.1825 1.1825 0.9698 0.9698 0.9911 0.9360 0.9360 0.8753 0.8753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1889.53994248 -Hartree energ DENC = -3629.46199189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.29197194 PAW double counting = 6589.54616114 -6491.60262361 entropy T*S EENTRO = 0.01884312 eigenvalues EBANDS = -668.55776967 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57947505 eV energy without entropy = -134.59831817 energy(sigma->0) = -134.58575609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 328 total energy-change (2. order) :-0.1285746E-04 (-0.1819986E-06) number of electron 63.9999964 magnetization augmentation part 0.4937900 magnetization Broyden mixing: rms(total) = 0.92746E-04 rms(broyden)= 0.92613E-04 rms(prec ) = 0.10618E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0651 9.0899 6.1972 3.8648 2.6606 2.2461 1.9247 1.9247 1.3900 1.0549 1.0549 1.1713 1.1713 0.9632 0.9632 0.9936 0.9936 0.9443 0.9107 0.8914 0.8914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1889.53994248 -Hartree energ DENC = -3629.46835239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.29206288 PAW double counting = 6589.57237373 -6491.62902434 entropy T*S EENTRO = 0.01884686 eigenvalues EBANDS = -668.55132857 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57948791 eV energy without entropy = -134.59833477 energy(sigma->0) = -134.58577019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.3535439E-05 (-0.8465406E-07) number of electron 63.9999964 magnetization augmentation part 0.4937900 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1889.53994248 -Hartree energ DENC = -3629.46543043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.29189305 PAW double counting = 6589.55417465 -6491.61080611 entropy T*S EENTRO = 0.01884676 eigenvalues EBANDS = -668.55410328 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57949144 eV energy without entropy = -134.59833820 energy(sigma->0) = -134.58577369 -------------------------------------------------------------------------------------------------------- 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 -72.4853 2 -71.8080 3 -71.8767 4 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104.32731 1.60105 0.62801 0.45019 augment -20.35316 -20.03448 -20.91313 0.05063 0.23118 -0.28287 Kinetic 773.39996 790.56358 791.86874 -5.88718 -1.07695 -5.27724 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.7081486 -3.1709291 -3.2168900 -0.2085069 0.0181568 -0.0439269 in kB -2.0087659 -2.3520328 -2.3861242 -0.1546597 0.0134678 -0.0325827 external PRESSURE = -2.2489743 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 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----------------------------------------------------------------------------------- 4.38130 5.49271 6.23659 -0.017951 -0.029530 0.004610 11.13737 5.93661 6.60936 -0.001511 0.002331 -0.010473 8.86237 5.42401 5.01220 -0.120834 0.033520 0.010143 5.40836 6.86978 6.48680 -0.029260 0.017104 0.007506 2.65276 5.61921 5.94840 0.003356 0.004990 -0.002620 5.05622 3.86933 6.29780 0.000897 0.003726 -0.001311 10.54339 5.72608 4.97312 0.102283 -0.002254 -0.007594 12.68376 6.67113 6.93504 0.001575 0.003516 -0.001569 10.16994 5.32996 7.93403 0.007644 0.000484 -0.004968 6.50190 7.11024 5.24490 -0.089591 0.072616 0.116885 4.53381 8.06570 6.63981 -0.009251 0.006820 0.010657 6.29957 6.64124 7.65290 0.005489 0.000523 -0.000748 2.28956 7.06532 5.91584 0.001703 0.005005 -0.007016 1.88593 4.93160 7.02979 0.001074 0.004125 -0.007145 2.28811 4.98717 4.64359 0.003941 -0.000618 0.008276 5.98918 3.62351 5.15672 -0.007335 -0.007590 -0.003142 3.91607 2.90896 6.20175 0.005673 0.004714 0.007708 5.79986 3.65732 7.57374 0.001300 -0.001566 -0.000658 6.15967 7.36565 4.37531 -0.057006 0.044234 -0.100350 10.91782 6.96270 4.21612 0.000654 -0.017748 0.013131 11.16211 4.53238 4.31924 0.028936 0.001317 -0.009027 13.35524 6.94360 5.62623 -0.002628 0.002906 0.004934 13.56072 5.76466 7.73933 -0.004401 0.005512 -0.007130 12.55260 7.96092 7.68216 0.002062 -0.005434 0.000519 8.91932 6.11635 8.15515 0.008142 -0.007516 0.000746 11.01834 5.46040 9.16276 -0.008922 -0.003018 -0.006160 9.80501 3.89206 7.75494 0.000623 0.005090 0.007284 8.47997 4.56716 4.62432 0.037288 -0.018867 -0.000480 8.13626 6.13985 5.12912 0.136049 -0.124391 -0.022010 ----------------------------------------------------------------------------------- total drift: 0.022368 0.005873 0.008735 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5794914408 eV energy without entropy= -134.5983382009 energy(sigma->0) = -134.58577369 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.968 2.195 0.006 3.169 2 0.969 2.198 0.006 3.174 3 0.958 2.252 0.013 3.223 4 0.681 0.970 0.260 1.911 5 0.693 0.987 0.166 1.846 6 0.693 0.992 0.164 1.848 7 0.679 0.984 0.242 1.905 8 0.690 0.992 0.170 1.852 9 0.690 0.986 0.169 1.846 10 1.245 2.948 0.010 4.203 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.150 0.001 0.000 0.151 14 0.150 0.001 0.000 0.151 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 18 0.150 0.001 0.000 0.150 19 0.155 0.006 0.000 0.161 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 0.151 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 0.154 0.004 0.000 0.159 -------------------------------------------------- tot 11.14 15.53 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): 148.249 User time (sec): 147.109 System time (sec): 1.140 Elapsed time (sec): 148.415 Maximum memory used (kb): 1196088. Average memory used (kb): N/A Minor page faults: 166776 Major page faults: 0 Voluntary context switches: 3250