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 21:32:32 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 1.74 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 0.464 0.419- 28 1.02 29 1.02 7 1.71 4 0.378 0.559 0.539- 12 1.49 11 1.49 10 1.67 1 1.74 5 0.195 0.455 0.494- 13 1.49 14 1.49 15 1.49 1 1.76 6 0.355 0.309 0.523- 18 1.49 16 1.49 17 1.49 1 1.76 7 0.686 0.490 0.416- 21 1.50 20 1.50 3 1.71 2 1.75 8 0.829 0.568 0.579- 23 1.50 22 1.50 24 1.50 2 1.74 9 0.661 0.456 0.663- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.451 0.579 0.436- 19 0.97 4 1.67 11 0.320 0.659 0.552- 4 1.49 12 0.438 0.540 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 0.402 0.385- 5 1.49 16 0.417 0.289 0.428- 6 1.49 17 0.279 0.229 0.515- 6 1.49 18 0.404 0.292 0.630- 6 1.49 19 0.428 0.601 0.363- 10 0.97 20 0.711 0.593 0.353- 7 1.50 21 0.728 0.390 0.361- 7 1.50 22 0.874 0.591 0.470- 8 1.50 23 0.888 0.493 0.646- 8 1.50 24 0.820 0.676 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 0.337 0.648- 9 1.49 28 0.549 0.393 0.387- 3 1.02 29 0.526 0.524 0.429- 3 1.02 LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.309794950 0.444538700 0.518135180 0.725915990 0.506960210 0.552222380 0.573914630 0.464451350 0.419181670 0.378452520 0.559416580 0.538748210 0.194610420 0.455084360 0.494101770 0.354795610 0.309349690 0.523202360 0.686389100 0.489546600 0.415903130 0.829066650 0.568195360 0.579406230 0.661408820 0.456421810 0.662712480 0.451450940 0.579072220 0.435550870 0.319976340 0.659008440 0.551747130 0.437722860 0.540282610 0.636211870 0.170365710 0.575649580 0.491424870 0.143455940 0.397810140 0.584269540 0.170272830 0.402462780 0.385372760 0.417031110 0.288836540 0.428156280 0.278787200 0.229250800 0.515214490 0.404406850 0.291634570 0.629597050 0.428393250 0.600628560 0.363055250 0.711292780 0.592505920 0.352805290 0.727549170 0.389935970 0.361428940 0.873799580 0.590890790 0.470313000 0.887501800 0.492640260 0.646435260 0.820279110 0.675694900 0.641657240 0.578055620 0.521977010 0.681061530 0.718019040 0.467305630 0.765049980 0.637112790 0.336584480 0.647695520 0.548745950 0.392892570 0.386838940 0.525866380 0.523939910 0.428921360 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) 0.30979495 0.44453870 0.51813518 0.72591599 0.50696021 0.55222238 0.57391463 0.46445135 0.41918167 0.37845252 0.55941658 0.53874821 0.19461042 0.45508436 0.49410177 0.35479561 0.30934969 0.52320236 0.68638910 0.48954660 0.41590313 0.82906665 0.56819536 0.57940623 0.66140882 0.45642181 0.66271248 0.45145094 0.57907222 0.43555087 0.31997634 0.65900844 0.55174713 0.43772286 0.54028261 0.63621187 0.17036571 0.57564958 0.49142487 0.14345594 0.39781014 0.58426954 0.17027283 0.40246278 0.38537276 0.41703111 0.28883654 0.42815628 0.27878720 0.22925080 0.51521449 0.40440685 0.29163457 0.62959705 0.42839325 0.60062856 0.36305525 0.71129278 0.59250592 0.35280529 0.72754917 0.38993597 0.36142894 0.87379958 0.59089079 0.47031300 0.88750180 0.49264026 0.64643526 0.82027911 0.67569490 0.64165724 0.57805562 0.52197701 0.68106153 0.71801904 0.46730563 0.76504998 0.63711279 0.33658448 0.64769552 0.54874595 0.39289257 0.38683894 0.52586638 0.52393991 0.42892136 position of ions in cartesian coordinates (Angst): 4.64692425 5.33446440 6.21762216 10.88873985 6.08352252 6.62666856 8.60871945 5.57341620 5.03018004 5.67678780 6.71299896 6.46497852 2.91915630 5.46101232 5.92922124 5.32193415 3.71219628 6.27842832 10.29583650 5.87455920 4.99083756 12.43599975 6.81834432 6.95287476 9.92113230 5.47706172 7.95254976 6.77176410 6.94886664 5.22661044 4.79964510 7.90810128 6.62096556 6.56584290 6.48339132 7.63454244 2.55548565 6.90779496 5.89709844 2.15183910 4.77372168 7.01123448 2.55409245 4.82955336 4.62447312 6.25546665 3.46603848 5.13787536 4.18180800 2.75100960 6.18257388 6.06610275 3.49961484 7.55516460 6.42589875 7.20754272 4.35666300 10.66939170 7.11007104 4.23366348 10.91323755 4.67923164 4.33714728 13.10699370 7.09068948 5.64375600 13.31252700 5.91168312 7.75722312 12.30418665 8.10833880 7.69988688 8.67083430 6.26372412 8.17273836 10.77028560 5.60766756 9.18059976 9.55669185 4.03901376 7.77234624 8.23118925 4.71471084 4.64206728 7.88799570 6.28727892 5.14705632 -------------------------------------------------------------------------------------------------------- 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 411355. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3188. 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 4335 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) : 0.4115625E+03 (-0.1591566E+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 = 2090.36438028 -Hartree energ DENC = -3597.84802095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.41448280 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.01760526 eigenvalues EBANDS = -342.01610132 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 411.56251710 eV energy without entropy = 411.58012237 energy(sigma->0) = 411.56838552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.4192888E+03 (-0.4013436E+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 = 2090.36438028 -Hartree energ DENC = -3597.84802095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.41448280 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00615784 eigenvalues EBANDS = -761.32867094 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -7.72628942 eV energy without entropy = -7.73244726 energy(sigma->0) = -7.72834203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.1328112E+03 (-0.1322179E+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 = 2090.36438028 -Hartree energ DENC = -3597.84802095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.41448280 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01635148 eigenvalues EBANDS = -894.15009777 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.53752261 eV energy without entropy = -140.55387408 energy(sigma->0) = -140.54297310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.7964589E+01 (-0.7948111E+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 = 2090.36438028 -Hartree energ DENC = -3597.84802095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.41448280 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01620517 eigenvalues EBANDS = -902.11454061 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.50211175 eV energy without entropy = -148.51831692 energy(sigma->0) = -148.50751347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1492263E+00 (-0.1491550E+00) number of electron 63.9999955 magnetization augmentation part 1.0400271 magnetization Broyden mixing: rms(total) = 0.24860E+01 rms(broyden)= 0.24849E+01 rms(prec ) = 0.28044E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.36438028 -Hartree energ DENC = -3597.84802095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.41448280 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01626366 eigenvalues EBANDS = -902.26382542 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.65133807 eV energy without entropy = -148.66760173 energy(sigma->0) = -148.65675929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) : 0.1267062E+02 (-0.3649663E+01) number of electron 63.9999960 magnetization augmentation part 0.6055704 magnetization Broyden mixing: rms(total) = 0.13152E+01 rms(broyden)= 0.13150E+01 rms(prec ) = 0.14102E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2839 1.2839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.36438028 -Hartree energ DENC = -3711.52742913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 82.13931541 PAW double counting = 3169.65514672 -3070.96264494 entropy T*S EENTRO = 0.01199822 eigenvalues EBANDS = -782.30747266 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.98071467 eV energy without entropy = -135.99271289 energy(sigma->0) = -135.98471407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1498101E+01 (-0.5438880E+00) number of electron 63.9999962 magnetization augmentation part 0.4685149 magnetization Broyden mixing: rms(total) = 0.60160E+00 rms(broyden)= 0.60133E+00 rms(prec ) = 0.66524E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3209 1.3209 1.3209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.36438028 -Hartree energ DENC = -3758.20866345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.00117746 PAW double counting = 5370.47550245 -5272.30149119 entropy T*S EENTRO = 0.01161436 eigenvalues EBANDS = -737.47112466 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48261331 eV energy without entropy = -134.49422767 energy(sigma->0) = -134.48648476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.6325634E+00 (-0.9480395E-01) number of electron 63.9999961 magnetization augmentation part 0.4999997 magnetization Broyden mixing: rms(total) = 0.21636E+00 rms(broyden)= 0.21634E+00 rms(prec ) = 0.26041E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4889 2.2113 1.1277 1.1277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.36438028 -Hartree energ DENC = -3777.63234165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.70564040 PAW double counting = 6207.87684752 -6109.88417287 entropy T*S EENTRO = 0.01202357 eigenvalues EBANDS = -718.93841857 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.85004989 eV energy without entropy = -133.86207345 energy(sigma->0) = -133.85405774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.1829131E+00 (-0.2954584E-01) number of electron 63.9999961 magnetization augmentation part 0.5062219 magnetization Broyden mixing: rms(total) = 0.58040E-01 rms(broyden)= 0.57990E-01 rms(prec ) = 0.97686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4239 2.2171 1.0638 1.2073 1.2073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.36438028 -Hartree energ DENC = -3800.35876778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.24824330 PAW double counting = 6674.57668512 -6576.72414023 entropy T*S EENTRO = 0.01279618 eigenvalues EBANDS = -697.43232505 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.66713675 eV energy without entropy = -133.67993292 energy(sigma->0) = -133.67140214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.2529420E-01 (-0.7103473E-02) number of electron 63.9999961 magnetization augmentation part 0.4987304 magnetization Broyden mixing: rms(total) = 0.41322E-01 rms(broyden)= 0.41301E-01 rms(prec ) = 0.69684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5218 2.1976 2.1976 0.9137 1.1501 1.1501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.36438028 -Hartree energ DENC = -3809.23799670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.58621596 PAW double counting = 6681.43451737 -6583.57269750 entropy T*S EENTRO = 0.01313272 eigenvalues EBANDS = -688.87538610 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.64184254 eV energy without entropy = -133.65497526 energy(sigma->0) = -133.64622012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.1135388E-01 (-0.1150347E-02) number of electron 63.9999961 magnetization augmentation part 0.4992884 magnetization Broyden mixing: rms(total) = 0.18555E-01 rms(broyden)= 0.18551E-01 rms(prec ) = 0.42199E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5076 2.3942 2.3942 1.1747 1.1747 0.9540 0.9540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.36438028 -Hartree energ DENC = -3814.93558332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.71105807 PAW double counting = 6634.70346479 -6536.80160377 entropy T*S EENTRO = 0.01301076 eigenvalues EBANDS = -683.33120692 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.63048866 eV energy without entropy = -133.64349942 energy(sigma->0) = -133.63482558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.3660800E-02 (-0.6708001E-03) number of electron 63.9999961 magnetization augmentation part 0.5003969 magnetization Broyden mixing: rms(total) = 0.14322E-01 rms(broyden)= 0.14320E-01 rms(prec ) = 0.30184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5845 3.0178 2.5250 0.9251 1.1691 1.1691 1.1428 1.1428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.36438028 -Hartree energ DENC = -3819.46878764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.84592515 PAW double counting = 6632.21314328 -6534.29913406 entropy T*S EENTRO = 0.01294545 eigenvalues EBANDS = -678.94129176 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.62682786 eV energy without entropy = -133.63977331 energy(sigma->0) = -133.63114301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1961475E-02 (-0.4269837E-03) number of electron 63.9999961 magnetization augmentation part 0.4996704 magnetization Broyden mixing: rms(total) = 0.91018E-02 rms(broyden)= 0.90995E-02 rms(prec ) = 0.18154E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6961 3.6897 2.4013 2.1793 1.1341 1.1341 0.9462 1.0421 1.0421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.36438028 -Hartree energ DENC = -3823.72994839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.92363654 PAW double counting = 6613.43146181 -6515.50247720 entropy T*S EENTRO = 0.01323109 eigenvalues EBANDS = -674.77506490 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.62878934 eV energy without entropy = -133.64202042 energy(sigma->0) = -133.63319970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.8046851E-02 (-0.3806073E-03) number of electron 63.9999961 magnetization augmentation part 0.4992313 magnetization Broyden mixing: rms(total) = 0.74423E-02 rms(broyden)= 0.74382E-02 rms(prec ) = 0.11597E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7554 4.5855 2.4551 2.4551 1.1936 1.1936 1.0593 1.0593 0.9739 0.8231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.36438028 -Hartree energ DENC = -3826.56468142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.97001826 PAW double counting = 6616.81458354 -6518.88498024 entropy T*S EENTRO = 0.01371079 eigenvalues EBANDS = -671.99585883 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.63683619 eV energy without entropy = -133.65054697 energy(sigma->0) = -133.64140645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5358470E-02 (-0.1156846E-03) number of electron 63.9999961 magnetization augmentation part 0.5000100 magnetization Broyden mixing: rms(total) = 0.40712E-02 rms(broyden)= 0.40682E-02 rms(prec ) = 0.67906E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7526 5.0868 2.4828 2.4828 1.1231 1.1231 1.2220 1.2220 1.0157 0.8841 0.8841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.36438028 -Hartree energ DENC = -3827.35391010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.96225794 PAW double counting = 6612.31512548 -6514.38742048 entropy T*S EENTRO = 0.01362616 eigenvalues EBANDS = -671.20224537 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.64219466 eV energy without entropy = -133.65582082 energy(sigma->0) = -133.64673671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3504822E-02 (-0.5289137E-04) number of electron 63.9999961 magnetization augmentation part 0.5001402 magnetization Broyden mixing: rms(total) = 0.37654E-02 rms(broyden)= 0.37638E-02 rms(prec ) = 0.55929E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8127 5.7540 2.7942 2.3167 1.5487 1.1382 1.1382 1.1810 1.1810 1.0162 1.0162 0.8553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.36438028 -Hartree energ DENC = -3827.56730951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.95476759 PAW double counting = 6614.64586884 -6516.71953773 entropy T*S EENTRO = 0.01354075 eigenvalues EBANDS = -670.98340114 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.64569948 eV energy without entropy = -133.65924023 energy(sigma->0) = -133.65021306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2638985E-02 (-0.1634457E-04) number of electron 63.9999961 magnetization augmentation part 0.5001584 magnetization Broyden mixing: rms(total) = 0.19748E-02 rms(broyden)= 0.19746E-02 rms(prec ) = 0.34358E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9580 6.8293 3.2993 2.4720 2.1230 1.1528 1.1528 1.2055 1.2055 1.2619 0.9089 0.9422 0.9422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.36438028 -Hartree energ DENC = -3827.64088360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.94479039 PAW double counting = 6616.60309136 -6518.67639002 entropy T*S EENTRO = 0.01364550 eigenvalues EBANDS = -670.90296382 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.64833847 eV energy without entropy = -133.66198396 energy(sigma->0) = -133.65288697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2550198E-02 (-0.3174756E-04) number of electron 63.9999961 magnetization augmentation part 0.4999844 magnetization Broyden mixing: rms(total) = 0.13902E-02 rms(broyden)= 0.13895E-02 rms(prec ) = 0.20732E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9681 7.2711 3.6433 2.3597 2.3597 1.1223 1.1223 1.4667 1.1492 1.1492 0.8943 0.9921 1.0273 1.0273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.36438028 -Hartree energ DENC = -3827.77188160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.94211281 PAW double counting = 6620.25345784 -6522.32685931 entropy T*S EENTRO = 0.01370351 eigenvalues EBANDS = -670.77179362 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.65088866 eV energy without entropy = -133.66459217 energy(sigma->0) = -133.65545650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8839875E-03 (-0.6711930E-05) number of electron 63.9999961 magnetization augmentation part 0.4999232 magnetization Broyden mixing: rms(total) = 0.88446E-03 rms(broyden)= 0.88420E-03 rms(prec ) = 0.12624E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9920 7.7922 3.8786 2.4326 2.4326 1.1949 1.1949 1.4214 1.4214 1.1919 1.1919 0.9621 0.9621 0.8676 0.9440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.36438028 -Hartree energ DENC = -3827.74791984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.93903107 PAW double counting = 6618.98510242 -6521.05851736 entropy T*S EENTRO = 0.01360735 eigenvalues EBANDS = -670.79344802 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.65177265 eV energy without entropy = -133.66538001 energy(sigma->0) = -133.65630844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3728083E-03 (-0.5636316E-05) number of electron 63.9999961 magnetization augmentation part 0.4999316 magnetization Broyden mixing: rms(total) = 0.12485E-02 rms(broyden)= 0.12481E-02 rms(prec ) = 0.15133E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0420 8.0706 4.4805 2.6615 2.6615 1.7768 1.1014 1.1014 1.3850 1.2200 1.2200 1.0970 1.0970 0.9073 0.9247 0.9247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.36438028 -Hartree energ DENC = -3827.76382897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.93965326 PAW double counting = 6618.39217198 -6520.46575018 entropy T*S EENTRO = 0.01359356 eigenvalues EBANDS = -670.77835682 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.65214546 eV energy without entropy = -133.66573902 energy(sigma->0) = -133.65667665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 402 total energy-change (2. order) :-0.2205879E-03 (-0.2350120E-05) number of electron 63.9999961 magnetization augmentation part 0.4999158 magnetization Broyden mixing: rms(total) = 0.51718E-03 rms(broyden)= 0.51696E-03 rms(prec ) = 0.63965E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0450 8.2868 5.0759 2.8384 2.5576 1.9862 1.1194 1.1194 1.3634 1.1182 1.1182 1.1951 1.1951 0.9462 0.9462 0.9566 0.8977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.36438028 -Hartree energ DENC = -3827.76599475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.93968623 PAW double counting = 6617.58218578 -6519.65536835 entropy T*S EENTRO = 0.01365679 eigenvalues EBANDS = -670.77690345 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.65236605 eV energy without entropy = -133.66602283 energy(sigma->0) = -133.65691831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5593507E-04 (-0.1096763E-05) number of electron 63.9999961 magnetization augmentation part 0.4999663 magnetization Broyden mixing: rms(total) = 0.28063E-03 rms(broyden)= 0.28022E-03 rms(prec ) = 0.36141E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0137 8.3105 5.2575 2.8776 2.4448 1.8382 1.8382 1.1782 1.1782 1.1603 0.9416 0.9416 0.9627 0.9627 1.0414 1.0414 1.1286 1.1286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.36438028 -Hartree energ DENC = -3827.77710926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.94010239 PAW double counting = 6617.74219285 -6519.81528181 entropy T*S EENTRO = 0.01366613 eigenvalues EBANDS = -670.76636400 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.65242198 eV energy without entropy = -133.66608812 energy(sigma->0) = -133.65697736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 313 total energy-change (2. order) :-0.5245037E-04 (-0.5329656E-06) number of electron 63.9999961 magnetization augmentation part 0.4999499 magnetization Broyden mixing: rms(total) = 0.37854E-03 rms(broyden)= 0.37843E-03 rms(prec ) = 0.44637E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0794 8.7399 5.7537 3.3208 2.3877 2.3877 1.8857 1.1063 1.1063 1.1455 1.1455 1.2044 1.2044 1.3177 1.0419 0.9494 0.9494 0.8912 0.8912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.36438028 -Hartree energ DENC = -3827.78985495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.94057954 PAW double counting = 6618.16597142 -6520.23911958 entropy T*S EENTRO = 0.01367738 eigenvalues EBANDS = -670.75409996 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.65247443 eV energy without entropy = -133.66615181 energy(sigma->0) = -133.65703356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2806082E-04 (-0.1758928E-06) number of electron 63.9999961 magnetization augmentation part 0.4999464 magnetization Broyden mixing: rms(total) = 0.27025E-03 rms(broyden)= 0.27022E-03 rms(prec ) = 0.31631E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1197 8.9523 6.2379 3.7027 2.5226 2.5226 1.7467 1.7467 1.1193 1.1193 1.1280 1.1280 1.1814 1.1814 1.1357 1.0946 0.9476 0.9476 0.9296 0.9296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.36438028 -Hartree energ DENC = -3827.79294832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.94058545 PAW double counting = 6618.15169795 -6520.22489974 entropy T*S EENTRO = 0.01366292 eigenvalues EBANDS = -670.75097247 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.65250249 eV energy without entropy = -133.66616542 energy(sigma->0) = -133.65705680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 320 total energy-change (2. order) :-0.1137956E-04 (-0.4044401E-06) number of electron 63.9999961 magnetization augmentation part 0.4999630 magnetization Broyden mixing: rms(total) = 0.15450E-03 rms(broyden)= 0.15437E-03 rms(prec ) = 0.18022E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0316 8.9233 6.2415 3.6620 2.5327 2.5327 1.7097 1.7097 1.1213 1.1213 1.1367 1.1367 1.1886 1.1886 1.3423 1.0248 0.9541 0.9541 0.9126 0.9126 0.3263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.36438028 -Hartree energ DENC = -3827.79002940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.94037743 PAW double counting = 6618.18582031 -6520.25910565 entropy T*S EENTRO = 0.01363920 eigenvalues EBANDS = -670.75358748 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.65251387 eV energy without entropy = -133.66615307 energy(sigma->0) = -133.65706027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.2300495E-05 (-0.1222975E-06) number of electron 63.9999961 magnetization augmentation part 0.4999630 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.36438028 -Hartree energ DENC = -3827.78993247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.94033393 PAW double counting = 6618.23248205 -6520.30575285 entropy T*S EENTRO = 0.01364357 eigenvalues EBANDS = -670.75366212 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.65251617 eV energy without entropy = -133.66615974 energy(sigma->0) = -133.65706403 -------------------------------------------------------------------------------------------------------- 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 -72.6211 2 -71.6483 3 -71.1759 4 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104.63585 2.31623 0.39796 0.62704 augment -20.48105 -20.00201 -20.94641 0.05089 0.26841 -0.30420 Kinetic 777.75939 794.87812 793.08246 -8.59019 -0.18092 -5.54576 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 2.9944495 -0.3276139 -2.6918927 -4.4711698 0.3609366 -0.9052419 in kB 2.2211292 -0.2430072 -1.9967081 -3.3164847 0.2677243 -0.6714620 external PRESSURE = -0.0061953 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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----------------------------------------------------------------------------------- 4.64692 5.33446 6.21762 0.107960 0.119780 -0.057989 10.88874 6.08352 6.62667 0.069555 0.062857 0.145082 8.60872 5.57342 5.03018 2.539678 -1.607270 -0.174119 5.67679 6.71300 6.46498 -0.542440 -0.119604 0.610639 2.91916 5.46101 5.92922 -0.088010 0.015308 -0.005048 5.32193 3.71220 6.27843 0.055745 -0.095191 0.040717 10.29584 5.87456 4.99084 -0.289539 -0.363764 -0.102809 12.43600 6.81834 6.95287 -0.064345 -0.036029 -0.032179 9.92113 5.47706 7.95255 0.100707 0.003241 -0.141607 6.77176 6.94887 5.22661 -2.992213 2.205121 -0.011485 4.79965 7.90810 6.62097 0.040886 0.003515 -0.053457 6.56584 6.48339 7.63454 -0.041283 0.035177 -0.101893 2.55549 6.90779 5.89710 0.016085 -0.006817 -0.005920 2.15184 4.77372 7.01123 0.021941 0.009661 -0.015018 2.55409 4.82955 4.62447 0.011683 -0.000981 0.008040 6.25547 3.46604 5.13788 -0.037112 -0.007750 -0.005087 4.18181 2.75101 6.18257 0.002976 0.020770 0.005890 6.06610 3.49961 7.55516 -0.014827 0.005669 -0.021552 6.42590 7.20754 4.35666 -0.041655 0.098319 -0.072498 10.66939 7.11007 4.23366 0.028711 0.027728 0.006315 10.91324 4.67923 4.33715 0.153589 0.027961 -0.033137 13.10699 7.09069 5.64376 0.003756 0.007932 0.013929 13.31253 5.91168 7.75722 0.011513 0.011167 0.000642 12.30419 8.10834 7.69989 0.010718 -0.000276 0.007471 8.67083 6.26372 8.17274 0.051165 -0.012977 0.033212 10.77029 5.60767 9.18060 -0.010358 -0.002514 0.009654 9.55669 4.03901 7.77235 -0.013682 0.006749 0.034204 8.23119 4.71471 4.64207 0.147520 -0.111246 -0.028511 7.88800 6.28728 5.14706 0.761277 -0.296536 -0.053488 ----------------------------------------------------------------------------------- total drift: -0.012845 0.014582 0.002793 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -133.6525161740 eV energy without entropy= -133.6661597401 energy(sigma->0) = -133.65706403 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.197 0.006 3.173 3 0.970 2.262 0.012 3.245 4 0.683 0.973 0.257 1.913 5 0.693 0.987 0.166 1.846 6 0.693 0.991 0.164 1.848 7 0.679 0.984 0.242 1.904 8 0.690 0.991 0.170 1.851 9 0.690 0.985 0.170 1.845 10 1.251 2.981 0.011 4.244 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.151 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 0.149 0.001 0.000 0.150 19 0.153 0.006 0.000 0.159 20 0.152 0.001 0.000 0.152 21 0.152 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 0.161 0.004 0.000 0.166 29 0.154 0.007 0.000 0.162 -------------------------------------------------- tot 11.16 15.58 1.20 27.94 total amount of memory used by VASP MPI-rank0 411355. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3188. 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): 36.209 User time (sec): 35.193 System time (sec): 1.016 Elapsed time (sec): 36.555 Maximum memory used (kb): 1197908. Average memory used (kb): N/A Minor page faults: 164472 Major page faults: 0 Voluntary context switches: 1277