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 22:52:45 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 0.310 0.445 0.518- 4 1.73 5 1.76 6 1.76 2 0.726 0.507 0.552- 8 1.74 9 1.75 7 1.75 3 0.574 0.465 0.419- 29 1.01 28 1.02 7 1.72 4 0.378 0.559 0.539- 11 1.49 12 1.49 10 1.66 1 1.73 5 0.194 0.455 0.494- 15 1.49 14 1.49 13 1.49 1 1.76 6 0.354 0.310 0.523- 17 1.49 16 1.49 18 1.50 1 1.76 7 0.687 0.490 0.416- 20 1.49 21 1.49 3 1.72 2 1.75 8 0.829 0.568 0.579- 23 1.50 22 1.50 24 1.50 2 1.74 9 0.662 0.456 0.663- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.450 0.579 0.436- 19 0.97 4 1.66 11 0.320 0.659 0.552- 4 1.49 12 0.438 0.541 0.636- 4 1.49 13 0.170 0.576 0.491- 5 1.49 14 0.143 0.398 0.584- 5 1.49 15 0.170 0.403 0.386- 5 1.49 16 0.417 0.289 0.428- 6 1.49 17 0.279 0.230 0.515- 6 1.49 18 0.404 0.292 0.630- 6 1.50 19 0.428 0.601 0.363- 10 0.97 20 0.711 0.592 0.353- 7 1.49 21 0.728 0.390 0.362- 7 1.49 22 0.874 0.591 0.470- 8 1.50 23 0.888 0.493 0.646- 8 1.50 24 0.821 0.675 0.642- 8 1.50 25 0.578 0.522 0.681- 9 1.49 26 0.718 0.467 0.765- 9 1.50 27 0.637 0.336 0.648- 9 1.49 28 0.549 0.393 0.387- 3 1.02 29 0.526 0.523 0.429- 3 1.01 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) 0.309701600 0.445100300 0.517894080 0.726196370 0.506682470 0.552249320 0.574323800 0.464580840 0.419372110 0.377995770 0.559220770 0.538686710 0.194493330 0.455225250 0.494103830 0.354411030 0.309896640 0.523114290 0.686979140 0.489610910 0.415735890 0.829219540 0.567868920 0.579311970 0.661610750 0.456198880 0.662565370 0.450423310 0.579120230 0.436062990 0.319918340 0.658883180 0.551600360 0.437582910 0.540712310 0.636358490 0.169966890 0.575909370 0.491406350 0.143211770 0.398029370 0.584218750 0.169977800 0.402695870 0.385520430 0.416696780 0.289091070 0.428271430 0.278583680 0.229631760 0.515273060 0.404123470 0.291931480 0.629598310 0.428253570 0.600844530 0.363082630 0.711478710 0.591915370 0.352881410 0.727600720 0.389975620 0.361645940 0.874140250 0.590723860 0.470332320 0.887829450 0.492519980 0.646430700 0.820551680 0.675431980 0.641623720 0.578397460 0.521790870 0.680994660 0.718376260 0.467087580 0.765104170 0.637419030 0.336456000 0.647704870 0.548802250 0.392638470 0.386747260 0.526168280 0.523194440 0.428529130 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) 0.30970160 0.44510030 0.51789408 0.72619637 0.50668247 0.55224932 0.57432380 0.46458084 0.41937211 0.37799577 0.55922077 0.53868671 0.19449333 0.45522525 0.49410383 0.35441103 0.30989664 0.52311429 0.68697914 0.48961091 0.41573589 0.82921954 0.56786892 0.57931197 0.66161075 0.45619888 0.66256537 0.45042331 0.57912023 0.43606299 0.31991834 0.65888318 0.55160036 0.43758291 0.54071231 0.63635849 0.16996689 0.57590937 0.49140635 0.14321177 0.39802937 0.58421875 0.16997780 0.40269587 0.38552043 0.41669678 0.28909107 0.42827143 0.27858368 0.22963176 0.51527306 0.40412347 0.29193148 0.62959831 0.42825357 0.60084453 0.36308263 0.71147871 0.59191537 0.35288141 0.72760072 0.38997562 0.36164594 0.87414025 0.59072386 0.47033232 0.88782945 0.49251998 0.64643070 0.82055168 0.67543198 0.64162372 0.57839746 0.52179087 0.68099466 0.71837626 0.46708758 0.76510417 0.63741903 0.33645600 0.64770487 0.54880225 0.39263847 0.38674726 0.52616828 0.52319444 0.42852913 position of ions in cartesian coordinates (Angst): 4.64552400 5.34120360 6.21472896 10.89294555 6.08018964 6.62699184 8.61485700 5.57497008 5.03246532 5.66993655 6.71064924 6.46424052 2.91739995 5.46270300 5.92924596 5.31616545 3.71875968 6.27737148 10.30468710 5.87533092 4.98883068 12.43829310 6.81442704 6.95174364 9.92416125 5.47438656 7.95078444 6.75634965 6.94944276 5.23275588 4.79877510 7.90659816 6.61920432 6.56374365 6.48854772 7.63630188 2.54950335 6.91091244 5.89687620 2.14817655 4.77635244 7.01062500 2.54966700 4.83235044 4.62624516 6.25045170 3.46909284 5.13925716 4.17875520 2.75558112 6.18327672 6.06185205 3.50317776 7.55517972 6.42380355 7.21013436 4.35699156 10.67218065 7.10298444 4.23457692 10.91401080 4.67970744 4.33975128 13.11210375 7.08868632 5.64398784 13.31744175 5.91023976 7.75716840 12.30827520 8.10518376 7.69948464 8.67596190 6.26149044 8.17193592 10.77564390 5.60505096 9.18125004 9.56128545 4.03747200 7.77245844 8.23203375 4.71166164 4.64096712 7.89252420 6.27833328 5.14234956 -------------------------------------------------------------------------------------------------------- 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 411356. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3189. 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 2428 Maximum index for augmentation-charges 4333 (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) : 0.4119534E+03 (-0.1591774E+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 = 2090.43411044 -Hartree energ DENC = -3597.35739840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.43356033 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.01898930 eigenvalues EBANDS = -342.20327080 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 411.95339381 eV energy without entropy = 411.97238311 energy(sigma->0) = 411.95972358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.4197243E+03 (-0.4016645E+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 = 2090.43411044 -Hartree energ DENC = -3597.35739840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.43356033 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00595184 eigenvalues EBANDS = -761.95251155 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -7.77090580 eV energy without entropy = -7.77685763 energy(sigma->0) = -7.77288974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.1322678E+03 (-0.1316109E+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 = 2090.43411044 -Hartree energ DENC = -3597.35739840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.43356033 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01336895 eigenvalues EBANDS = -894.22774501 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.03872214 eV energy without entropy = -140.05209109 energy(sigma->0) = -140.04317846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.8522979E+01 (-0.8506963E+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 = 2090.43411044 -Hartree energ DENC = -3597.35739840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.43356033 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01628424 eigenvalues EBANDS = -902.75363924 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.56170109 eV energy without entropy = -148.57798532 energy(sigma->0) = -148.56712917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1505109E+00 (-0.1504339E+00) number of electron 63.9999928 magnetization augmentation part 1.0407515 magnetization Broyden mixing: rms(total) = 0.24918E+01 rms(broyden)= 0.24908E+01 rms(prec ) = 0.28094E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.43411044 -Hartree energ DENC = -3597.35739840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.43356033 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01634505 eigenvalues EBANDS = -902.90421098 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.71221201 eV energy without entropy = -148.72855706 energy(sigma->0) = -148.71766036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.1266365E+02 (-0.3645564E+01) number of electron 63.9999939 magnetization augmentation part 0.6065985 magnetization Broyden mixing: rms(total) = 0.13194E+01 rms(broyden)= 0.13192E+01 rms(prec ) = 0.14141E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2854 1.2854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.43411044 -Hartree energ DENC = -3711.13295489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 82.16582651 PAW double counting = 3180.45275349 -3081.76641441 entropy T*S EENTRO = 0.01202215 eigenvalues EBANDS = -782.85989829 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.04856356 eV energy without entropy = -136.06058571 energy(sigma->0) = -136.05257094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1508786E+01 (-0.5343513E+00) number of electron 63.9999941 magnetization augmentation part 0.4703217 magnetization Broyden mixing: rms(total) = 0.60123E+00 rms(broyden)= 0.60097E+00 rms(prec ) = 0.66470E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3216 1.3216 1.3216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.43411044 -Hartree energ DENC = -3757.96751862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.03698815 PAW double counting = 5400.86909750 -5302.70597661 entropy T*S EENTRO = 0.01162086 eigenvalues EBANDS = -737.86409078 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53977762 eV energy without entropy = -134.55139848 energy(sigma->0) = -134.54365124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.6321879E+00 (-0.9332324E-01) number of electron 63.9999940 magnetization augmentation part 0.5010584 magnetization Broyden mixing: rms(total) = 0.21563E+00 rms(broyden)= 0.21561E+00 rms(prec ) = 0.25946E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4900 2.2131 1.1285 1.1285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.43411044 -Hartree energ DENC = -3777.58454824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.75446673 PAW double counting = 6249.31812422 -6151.33954191 entropy T*S EENTRO = 0.01205715 eigenvalues EBANDS = -719.14824955 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.90758972 eV energy without entropy = -133.91964687 energy(sigma->0) = -133.91160877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1814080E+00 (-0.2936059E-01) number of electron 63.9999940 magnetization augmentation part 0.5077214 magnetization Broyden mixing: rms(total) = 0.58073E-01 rms(broyden)= 0.58023E-01 rms(prec ) = 0.97504E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4292 2.2186 1.0688 1.2148 1.2148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.43411044 -Hartree energ DENC = -3800.23789139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.29085350 PAW double counting = 6717.42498123 -6619.58581561 entropy T*S EENTRO = 0.01293327 eigenvalues EBANDS = -697.71134459 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.72618172 eV energy without entropy = -133.73911499 energy(sigma->0) = -133.73049281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.2552272E-01 (-0.7283993E-02) number of electron 63.9999940 magnetization augmentation part 0.5000094 magnetization Broyden mixing: rms(total) = 0.41373E-01 rms(broyden)= 0.41352E-01 rms(prec ) = 0.69290E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5277 2.2040 2.2040 0.9199 1.1553 1.1553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.43411044 -Hartree energ DENC = -3809.35871795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.63779996 PAW double counting = 6724.01816683 -6626.16998115 entropy T*S EENTRO = 0.01338580 eigenvalues EBANDS = -688.92141437 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.70065900 eV energy without entropy = -133.71404480 energy(sigma->0) = -133.70512093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.1069060E-01 (-0.1203921E-02) number of electron 63.9999940 magnetization augmentation part 0.5007159 magnetization Broyden mixing: rms(total) = 0.18802E-01 rms(broyden)= 0.18799E-01 rms(prec ) = 0.42126E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5058 2.3842 2.3842 1.1735 1.1735 0.9598 0.9598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.43411044 -Hartree energ DENC = -3814.83978914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.75271035 PAW double counting = 6675.33220946 -6577.44409179 entropy T*S EENTRO = 0.01325411 eigenvalues EBANDS = -683.58436326 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.68996840 eV energy without entropy = -133.70322250 energy(sigma->0) = -133.69438643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.3460826E-02 (-0.6687887E-03) number of electron 63.9999940 magnetization augmentation part 0.5018947 magnetization Broyden mixing: rms(total) = 0.14360E-01 rms(broyden)= 0.14358E-01 rms(prec ) = 0.30257E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5906 3.0360 2.5252 0.9280 1.1737 1.1737 1.1488 1.1488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.43411044 -Hartree energ DENC = -3819.31702341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.88819631 PAW double counting = 6674.58160822 -6576.68231843 entropy T*S EENTRO = 0.01315647 eigenvalues EBANDS = -679.25022861 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.68650757 eV energy without entropy = -133.69966404 energy(sigma->0) = -133.69089306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1830615E-02 (-0.4316572E-03) number of electron 63.9999940 magnetization augmentation part 0.5010873 magnetization Broyden mixing: rms(total) = 0.92770E-02 rms(broyden)= 0.92745E-02 rms(prec ) = 0.18258E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6867 3.6331 2.3980 2.1439 1.1299 1.1299 0.9503 1.0542 1.0542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.43411044 -Hartree energ DENC = -3823.65258444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.96753902 PAW double counting = 6655.16704525 -6557.25240589 entropy T*S EENTRO = 0.01346164 eigenvalues EBANDS = -675.01149564 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.68833819 eV energy without entropy = -133.70179983 energy(sigma->0) = -133.69282540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.7935945E-02 (-0.3683667E-03) number of electron 63.9999940 magnetization augmentation part 0.5007663 magnetization Broyden mixing: rms(total) = 0.73361E-02 rms(broyden)= 0.73319E-02 rms(prec ) = 0.11596E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7530 4.5508 2.4519 2.4519 1.1997 1.1997 1.0633 1.0633 0.9705 0.8263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.43411044 -Hartree energ DENC = -3826.39100902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.01190974 PAW double counting = 6659.16068742 -6561.24537391 entropy T*S EENTRO = 0.01401488 eigenvalues EBANDS = -672.32660511 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.69627413 eV energy without entropy = -133.71028901 energy(sigma->0) = -133.70094576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5364717E-02 (-0.1166636E-03) number of electron 63.9999940 magnetization augmentation part 0.5015590 magnetization Broyden mixing: rms(total) = 0.40646E-02 rms(broyden)= 0.40615E-02 rms(prec ) = 0.68305E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7599 5.0828 2.4786 2.4786 1.1308 1.1308 1.2275 1.2275 1.0264 0.9078 0.9078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.43411044 -Hartree energ DENC = -3827.25732085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.00651098 PAW double counting = 6654.89755665 -6556.98410131 entropy T*S EENTRO = 0.01394779 eigenvalues EBANDS = -671.45833397 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.70163885 eV energy without entropy = -133.71558664 energy(sigma->0) = -133.70628811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3598488E-02 (-0.4942546E-04) number of electron 63.9999940 magnetization augmentation part 0.5016238 magnetization Broyden mixing: rms(total) = 0.35302E-02 rms(broyden)= 0.35287E-02 rms(prec ) = 0.53959E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8187 5.7674 2.8008 2.3300 1.5448 1.1367 1.1367 1.1995 1.1995 1.0167 1.0167 0.8571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.43411044 -Hartree energ DENC = -3827.48709164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.99862115 PAW double counting = 6657.19811745 -6559.28599793 entropy T*S EENTRO = 0.01385540 eigenvalues EBANDS = -671.22284365 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.70523734 eV energy without entropy = -133.71909273 energy(sigma->0) = -133.70985580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.2740794E-02 (-0.1660873E-04) number of electron 63.9999940 magnetization augmentation part 0.5016620 magnetization Broyden mixing: rms(total) = 0.19560E-02 rms(broyden)= 0.19558E-02 rms(prec ) = 0.33867E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9710 6.9154 3.2905 2.4829 2.1339 1.1585 1.1585 1.2141 1.2141 1.2582 0.9104 0.9578 0.9578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.43411044 -Hartree energ DENC = -3827.56181226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.98834256 PAW double counting = 6659.21582949 -6561.30349757 entropy T*S EENTRO = 0.01396588 eigenvalues EBANDS = -671.14090811 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.70797813 eV energy without entropy = -133.72194401 energy(sigma->0) = -133.71263342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2473559E-02 (-0.3117450E-04) number of electron 63.9999940 magnetization augmentation part 0.5014977 magnetization Broyden mixing: rms(total) = 0.13140E-02 rms(broyden)= 0.13133E-02 rms(prec ) = 0.19965E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9563 7.1847 3.5838 2.3401 2.3401 1.4863 1.1271 1.1271 1.1459 1.1459 1.0622 1.0622 0.8856 0.9407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.43411044 -Hartree energ DENC = -3827.69102472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.98573520 PAW double counting = 6662.40450222 -6564.49224211 entropy T*S EENTRO = 0.01404997 eigenvalues EBANDS = -671.01157411 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.71045169 eV energy without entropy = -133.72450166 energy(sigma->0) = -133.71513501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8380232E-03 (-0.6154836E-05) number of electron 63.9999940 magnetization augmentation part 0.5014261 magnetization Broyden mixing: rms(total) = 0.93037E-03 rms(broyden)= 0.93011E-03 rms(prec ) = 0.13070E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0051 7.8471 3.9393 2.4570 2.4570 1.5765 1.2028 1.2028 1.1954 1.1954 1.3084 0.9657 0.9657 0.9285 0.8303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.43411044 -Hartree energ DENC = -3827.65823880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.98269851 PAW double counting = 6661.18462696 -6563.27223407 entropy T*S EENTRO = 0.01394417 eigenvalues EBANDS = -671.04218836 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.71128971 eV energy without entropy = -133.72523388 energy(sigma->0) = -133.71593777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4073782E-03 (-0.5646899E-05) number of electron 63.9999940 magnetization augmentation part 0.5014285 magnetization Broyden mixing: rms(total) = 0.11621E-02 rms(broyden)= 0.11617E-02 rms(prec ) = 0.14186E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0383 8.1256 4.3815 2.6374 2.6374 1.5876 1.5876 1.1069 1.1069 1.0954 1.0954 1.2264 1.2264 0.9120 0.9237 0.9237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.43411044 -Hartree energ DENC = -3827.67254976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.98306298 PAW double counting = 6660.56917435 -6562.65695149 entropy T*S EENTRO = 0.01390925 eigenvalues EBANDS = -671.02844430 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.71169709 eV energy without entropy = -133.72560634 energy(sigma->0) = -133.71633351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.1951485E-03 (-0.2881224E-05) number of electron 63.9999940 magnetization augmentation part 0.5014151 magnetization Broyden mixing: rms(total) = 0.44958E-03 rms(broyden)= 0.44920E-03 rms(prec ) = 0.57322E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0306 8.2531 4.9997 2.8682 2.4799 1.9657 1.0958 1.0958 1.4512 1.0906 1.0906 1.1800 1.1800 0.9628 0.9628 0.9064 0.9064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.43411044 -Hartree energ DENC = -3827.67980770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.98322792 PAW double counting = 6659.82722061 -6561.91476348 entropy T*S EENTRO = 0.01400527 eigenvalues EBANDS = -671.02187674 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.71189224 eV energy without entropy = -133.72589751 energy(sigma->0) = -133.71656066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5472669E-04 (-0.1020413E-05) number of electron 63.9999940 magnetization augmentation part 0.5014464 magnetization Broyden mixing: rms(total) = 0.35040E-03 rms(broyden)= 0.35016E-03 rms(prec ) = 0.43659E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9828 8.2502 5.1310 2.8465 2.4749 1.7985 1.7985 1.1731 1.1731 1.1574 1.1574 1.0784 1.0784 0.9406 0.9039 0.9039 0.9206 0.9206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.43411044 -Hartree energ DENC = -3827.68967257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.98377420 PAW double counting = 6660.04421059 -6562.13166061 entropy T*S EENTRO = 0.01400771 eigenvalues EBANDS = -671.01270815 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.71194697 eV energy without entropy = -133.72595467 energy(sigma->0) = -133.71661620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 313 total energy-change (2. order) :-0.4267897E-04 (-0.3904944E-06) number of electron 63.9999940 magnetization augmentation part 0.5014711 magnetization Broyden mixing: rms(total) = 0.34943E-03 rms(broyden)= 0.34928E-03 rms(prec ) = 0.42214E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0772 8.6937 5.7792 3.2941 2.4545 2.4545 2.0548 1.0338 1.0338 1.1636 1.1636 1.1950 1.1950 1.3045 0.9597 0.9597 0.9157 0.9157 0.8190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.43411044 -Hartree energ DENC = -3827.69529634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.98383954 PAW double counting = 6660.32964024 -6562.41706203 entropy T*S EENTRO = 0.01401116 eigenvalues EBANDS = -671.00722410 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.71198964 eV energy without entropy = -133.72600080 energy(sigma->0) = -133.71666003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 328 total energy-change (2. order) :-0.3986062E-04 (-0.2287975E-06) number of electron 63.9999940 magnetization augmentation part 0.5014658 magnetization Broyden mixing: rms(total) = 0.27216E-03 rms(broyden)= 0.27214E-03 rms(prec ) = 0.31872E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0866 8.9295 6.1894 3.6113 2.5197 2.5197 1.7903 1.5106 1.0542 1.0542 1.1570 1.1570 1.1523 1.1523 1.0529 1.0529 1.0210 0.9148 0.9148 0.8921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.43411044 -Hartree energ DENC = -3827.70649187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.98419093 PAW double counting = 6660.48372867 -6562.57123471 entropy T*S EENTRO = 0.01399702 eigenvalues EBANDS = -670.99632142 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.71202951 eV energy without entropy = -133.72602653 energy(sigma->0) = -133.71669518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1025256E-04 (-0.2922753E-06) number of electron 63.9999940 magnetization augmentation part 0.5014737 magnetization Broyden mixing: rms(total) = 0.11508E-03 rms(broyden)= 0.11497E-03 rms(prec ) = 0.13514E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0099 8.9120 6.2051 3.6226 2.5418 2.5418 1.8992 1.0545 1.0545 1.1660 1.1660 1.3531 1.1370 1.1370 1.0950 1.0950 1.0474 0.8941 0.9226 0.9226 0.4307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.43411044 -Hartree energ DENC = -3827.70437791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.98405977 PAW double counting = 6660.47859550 -6562.56617524 entropy T*S EENTRO = 0.01397300 eigenvalues EBANDS = -670.99821676 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.71203976 eV energy without entropy = -133.72601276 energy(sigma->0) = -133.71669743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 320 total energy-change (2. order) :-0.4346335E-05 (-0.1089438E-06) number of electron 63.9999940 magnetization augmentation part 0.5014737 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.43411044 -Hartree energ DENC = -3827.70372050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.98399137 PAW double counting = 6660.53932757 -6562.62690707 entropy T*S EENTRO = 0.01397707 eigenvalues EBANDS = -670.99881442 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.71204410 eV energy without entropy = -133.72602117 energy(sigma->0) = -133.71670313 -------------------------------------------------------------------------------------------------------- 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 -72.6271 2 -71.6608 3 -71.2203 4 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0.006 0.028 0.000 -0.004 -0.009 -3.462 1.663 0.017 -0.001 -0.019 -0.001 0.002 0.006 -0.006 0.017 2.368 0.015 0.026 -0.434 -0.009 -0.008 0.006 -0.001 0.015 2.063 0.055 -0.009 -0.244 -0.033 0.028 -0.019 0.026 0.055 2.356 -0.008 -0.033 -0.432 0.000 -0.001 -0.434 -0.009 -0.008 0.087 0.003 0.003 -0.004 0.002 -0.009 -0.244 -0.033 0.003 0.034 0.010 -0.009 0.006 -0.008 -0.033 -0.432 0.003 0.010 0.087 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 2220.06188 -56.44464 -73.18513 201.18922 -73.93440 38.00694 Hartree 2523.98277 662.14516 641.58094 132.04442 -56.46195 36.00589 E(xc) -230.61275 -231.55170 -231.59188 -0.04576 -0.00767 0.09620 Local -5382.16390 -1261.25442 -1221.73427 -331.19689 130.05731 -70.20464 n-local 108.68600 106.54477 104.63012 2.43125 0.40209 0.44677 augment -20.44063 -20.01608 -20.94989 0.03626 0.27242 -0.27630 Kinetic 778.19133 795.13428 793.17579 -8.66599 -0.03551 -5.35737 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 3.1739887 0.0266569 -2.6050322 -4.2074911 0.2922786 -1.2825197 in kB 2.3543022 0.0197727 -1.9322794 -3.1209013 0.2167973 -0.9513074 external PRESSURE = 0.1472652 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.859E+02 0.295E+02 -.204E+02 -.862E+02 -.284E+02 0.206E+02 0.237E+00 -.111E+01 -.260E+00 -.472E-04 0.123E-03 0.745E-04 -.796E+02 -.113E+02 -.315E+02 0.786E+02 0.117E+02 0.301E+02 0.106E+01 -.319E+00 0.155E+01 0.243E-03 0.108E-05 0.165E-03 -.377E+02 0.677E+02 0.811E+02 0.415E+02 -.650E+02 -.741E+02 -.133E+01 -.464E+01 -.730E+01 -.917E-04 -.855E-04 -.124E-03 0.576E+02 -.991E+02 -.108E+03 -.589E+02 0.100E+03 0.112E+03 0.816E+00 -.950E+00 -.266E+01 -.178E-04 0.235E-04 -.498E-04 0.139E+03 -.161E+01 0.181E+02 -.142E+03 0.211E+01 -.186E+02 0.254E+01 -.411E+00 0.485E+00 -.156E-03 0.192E-04 0.253E-04 0.359E+01 0.149E+03 -.158E+02 -.287E+01 -.151E+03 0.161E+02 -.605E+00 0.215E+01 -.170E+00 -.740E-04 -.836E-04 0.462E-04 -.966E+02 0.385E+00 0.123E+03 0.953E+02 -.150E+01 -.125E+03 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----------------------------------------------------------------------------------- 4.64552 5.34120 6.21473 -0.049544 -0.078829 -0.063730 10.89295 6.08019 6.62699 0.066147 0.064270 0.086049 8.61486 5.57497 5.03247 2.448734 -1.927814 -0.332209 5.66994 6.71065 6.46424 -0.483621 0.039644 0.807718 2.91740 5.46270 5.92925 -0.137125 0.086625 0.003476 5.31617 3.71876 6.27737 0.112095 -0.141884 0.087538 10.30469 5.87533 4.98883 -0.429242 -0.428172 0.033398 12.43829 6.81443 6.95174 -0.001519 0.002274 0.008623 9.92416 5.47439 7.95078 0.135775 0.018542 -0.071135 6.75635 6.94944 5.23276 -2.588545 2.080332 -0.286997 4.79878 7.90660 6.61920 -0.009090 0.039897 -0.030017 6.56374 6.48855 7.63630 -0.084822 0.020888 -0.139420 2.54950 6.91091 5.89688 0.029824 -0.045826 -0.005022 2.14818 4.77635 7.01062 0.035332 0.005225 -0.010669 2.54967 4.83235 4.62625 0.017652 -0.015064 -0.011619 6.25045 3.46909 5.13926 -0.029532 -0.004990 -0.020831 4.17876 2.75558 6.18328 -0.016289 0.021673 0.001112 6.06185 3.50318 7.55518 -0.034308 0.018327 -0.047663 6.42380 7.21013 4.35699 -0.046378 0.077003 0.012097 10.67218 7.10298 4.23458 0.076607 0.151760 -0.066302 10.91401 4.67971 4.33975 0.188211 -0.031679 -0.072592 13.11210 7.08869 5.64399 -0.007109 0.001608 0.012036 13.31744 5.91024 7.75717 0.003454 0.010638 -0.007432 12.30828 8.10518 7.69948 0.007366 -0.010161 -0.001504 8.67596 6.26149 8.17194 0.032659 -0.003777 0.032299 10.77564 5.60505 9.18125 -0.038589 -0.006978 -0.033104 9.56129 4.03747 7.77246 -0.021563 -0.019189 0.026278 8.23203 4.71166 4.64097 0.285382 0.124095 0.081702 7.89252 6.27833 5.14235 0.538036 -0.048440 0.007924 ----------------------------------------------------------------------------------- total drift: -0.017822 0.021040 0.006641 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -133.7120441044 eV energy without entropy= -133.7260211737 energy(sigma->0) = -133.71670313 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.199 0.006 3.174 2 0.969 2.199 0.006 3.174 3 0.969 2.260 0.012 3.242 4 0.683 0.981 0.265 1.929 5 0.693 0.987 0.166 1.846 6 0.693 0.992 0.164 1.849 7 0.679 0.987 0.242 1.908 8 0.690 0.992 0.170 1.852 9 0.690 0.985 0.170 1.845 10 1.250 2.983 0.011 4.245 11 0.151 0.001 0.000 0.152 12 0.150 0.001 0.000 0.151 13 0.150 0.001 0.000 0.150 14 0.150 0.001 0.000 0.151 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 18 0.149 0.001 0.000 0.150 19 0.153 0.006 0.000 0.159 20 0.153 0.001 0.000 0.153 21 0.153 0.001 0.000 0.153 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 0.152 26 0.150 0.001 0.000 0.151 27 0.150 0.001 0.000 0.151 28 0.160 0.004 0.000 0.164 29 0.156 0.007 0.000 0.163 -------------------------------------------------- tot 11.16 15.59 1.21 27.97 total amount of memory used by VASP MPI-rank0 411356. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3189. 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): 24.320 User time (sec): 22.961 System time (sec): 1.359 Elapsed time (sec): 24.438 Maximum memory used (kb): 1196164. Average memory used (kb): N/A Minor page faults: 162965 Major page faults: 0 Voluntary context switches: 356