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 21:51:29 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 0.268 0.475 0.522- 4 1.74 5 1.76 6 1.76 2 0.765 0.478 0.549- 8 1.74 7 1.75 9 1.75 3 0.613 0.436 0.416- 28 1.01 29 1.02 7 1.72 4 0.337 0.590 0.542- 12 1.49 11 1.49 10 1.66 1 1.74 5 0.153 0.486 0.498- 13 1.49 14 1.49 15 1.50 1 1.76 6 0.313 0.340 0.527- 17 1.49 18 1.49 16 1.49 1 1.76 7 0.725 0.461 0.412- 20 1.49 21 1.50 3 1.72 2 1.75 8 0.868 0.539 0.576- 23 1.49 24 1.50 22 1.50 2 1.74 9 0.700 0.428 0.659- 27 1.49 25 1.49 26 1.50 2 1.75 10 0.410 0.609 0.439- 19 0.97 4 1.66 11 0.278 0.690 0.556- 4 1.49 12 0.396 0.571 0.640- 4 1.49 13 0.129 0.606 0.495- 5 1.49 14 0.102 0.429 0.588- 5 1.49 15 0.129 0.433 0.389- 5 1.50 16 0.376 0.319 0.432- 6 1.49 17 0.237 0.260 0.519- 6 1.49 18 0.363 0.322 0.633- 6 1.49 19 0.387 0.631 0.367- 10 0.97 20 0.750 0.564 0.349- 7 1.49 21 0.766 0.361 0.358- 7 1.50 22 0.913 0.562 0.467- 8 1.50 23 0.926 0.464 0.643- 8 1.49 24 0.859 0.647 0.638- 8 1.50 25 0.617 0.493 0.678- 9 1.49 26 0.757 0.439 0.762- 9 1.50 27 0.676 0.308 0.644- 9 1.49 28 0.587 0.364 0.383- 3 1.01 29 0.565 0.495 0.426- 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) 0.268244810 0.475233790 0.522015720 0.764565570 0.478331080 0.548665800 0.612510200 0.435767320 0.415694450 0.337257270 0.590184720 0.541886770 0.153163580 0.485882030 0.497821520 0.313258100 0.340223300 0.526804880 0.725152760 0.461037430 0.412499320 0.867775300 0.539484280 0.576096360 0.700094990 0.427665240 0.659364540 0.410192070 0.609498220 0.439255660 0.278452820 0.689656190 0.555649770 0.396169370 0.571004860 0.639896070 0.128878810 0.606372440 0.495065820 0.102046190 0.428611410 0.587819550 0.128756220 0.433200020 0.389109600 0.375563160 0.319497040 0.431864660 0.237387960 0.260012090 0.519019290 0.362893980 0.322370500 0.633219810 0.386949660 0.631276370 0.367074730 0.750017250 0.563735000 0.349375370 0.766106240 0.361301370 0.357981840 0.912532540 0.562199750 0.466898010 0.926076160 0.464010410 0.642919320 0.858990410 0.646955800 0.638163540 0.616801810 0.493274210 0.677532570 0.756713800 0.438610960 0.761530710 0.675893020 0.307965530 0.644273010 0.587289200 0.364306720 0.383416810 0.564700680 0.495300290 0.425505090 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) 0.26824481 0.47523379 0.52201572 0.76456557 0.47833108 0.54866580 0.61251020 0.43576732 0.41569445 0.33725727 0.59018472 0.54188677 0.15316358 0.48588203 0.49782152 0.31325810 0.34022330 0.52680488 0.72515276 0.46103743 0.41249932 0.86777530 0.53948428 0.57609636 0.70009499 0.42766524 0.65936454 0.41019207 0.60949822 0.43925566 0.27845282 0.68965619 0.55564977 0.39616937 0.57100486 0.63989607 0.12887881 0.60637244 0.49506582 0.10204619 0.42861141 0.58781955 0.12875622 0.43320002 0.38910960 0.37556316 0.31949704 0.43186466 0.23738796 0.26001209 0.51901929 0.36289398 0.32237050 0.63321981 0.38694966 0.63127637 0.36707473 0.75001725 0.56373500 0.34937537 0.76610624 0.36130137 0.35798184 0.91253254 0.56219975 0.46689801 0.92607616 0.46401041 0.64291932 0.85899041 0.64695580 0.63816354 0.61680181 0.49327421 0.67753257 0.75671380 0.43861096 0.76153071 0.67589302 0.30796553 0.64427301 0.58728920 0.36430672 0.38341681 0.56470068 0.49530029 0.42550509 position of ions in cartesian coordinates (Angst): 4.02367215 5.70280548 6.26418864 11.46848355 5.73997296 6.58398960 9.18765300 5.22920784 4.98833340 5.05885905 7.08221664 6.50264124 2.29745370 5.83058436 5.97385824 4.69887150 4.08267960 6.32165856 10.87729140 5.53244916 4.94999184 13.01662950 6.47381136 6.91315632 10.50142485 5.13198288 7.91237448 6.15288105 7.31397864 5.27106792 4.17679230 8.27587428 6.66779724 5.94254055 6.85205832 7.67875284 1.93318215 7.27646928 5.94078984 1.53069285 5.14333692 7.05383460 1.93134330 5.19840024 4.66931520 5.63344740 3.83396448 5.18237592 3.56081940 3.12014508 6.22823148 5.44340970 3.86844600 7.59863772 5.80424490 7.57531644 4.40489676 11.25025875 6.76482000 4.19250444 11.49159360 4.33561644 4.29578208 13.68798810 6.74639700 5.60277612 13.89114240 5.56812492 7.71503184 12.88485615 7.76346960 7.65796248 9.25202715 5.91929052 8.13039084 11.35070700 5.26333152 9.13836852 10.13839530 3.69558636 7.73127612 8.80933800 4.37168064 4.60100172 8.47051020 5.94360348 5.10606108 -------------------------------------------------------------------------------------------------------- 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 411353. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3186. 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 2423 Maximum index for augmentation-charges 4346 (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) : 0.4039219E+03 (-0.1591747E+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 = 1733.73371739 -Hartree energ DENC = -3247.29297707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49424822 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00178730 eigenvalues EBANDS = -342.67672353 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 403.92185925 eV energy without entropy = 403.92364656 energy(sigma->0) = 403.92245502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4172453E+03 (-0.3983909E+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 = 1733.73371739 -Hartree energ DENC = -3247.29297707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49424822 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00320601 eigenvalues EBANDS = -759.92704752 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -13.32347142 eV energy without entropy = -13.32667743 energy(sigma->0) = -13.32454009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1269462E+03 (-0.1262929E+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 = 1733.73371739 -Hartree energ DENC = -3247.29297707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49424822 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01389357 eigenvalues EBANDS = -886.88394750 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.26968384 eV energy without entropy = -140.28357741 energy(sigma->0) = -140.27431503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8726542E+01 (-0.8707502E+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 = 1733.73371739 -Hartree energ DENC = -3247.29297707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49424822 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01959564 eigenvalues EBANDS = -895.61619130 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.99622557 eV energy without entropy = -149.01582121 energy(sigma->0) = -149.00275745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2406238E+00 (-0.2405156E+00) number of electron 64.0000012 magnetization augmentation part 1.0306907 magnetization Broyden mixing: rms(total) = 0.24794E+01 rms(broyden)= 0.24782E+01 rms(prec ) = 0.27938E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.73371739 -Hartree energ DENC = -3247.29297707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49424822 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01995460 eigenvalues EBANDS = -895.85717404 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.23684935 eV energy without entropy = -149.25680396 energy(sigma->0) = -149.24350089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) : 0.1242860E+02 (-0.3771241E+01) number of electron 64.0000010 magnetization augmentation part 0.5844599 magnetization Broyden mixing: rms(total) = 0.13097E+01 rms(broyden)= 0.13095E+01 rms(prec ) = 0.14019E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2647 1.2647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.73371739 -Hartree energ DENC = -3361.13331081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.35718375 PAW double counting = 3166.05656019 -3067.35902487 entropy T*S EENTRO = 0.02735147 eigenvalues EBANDS = -776.13671409 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.80824554 eV energy without entropy = -136.83559701 energy(sigma->0) = -136.81736270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1450468E+01 (-0.4753548E+00) number of electron 64.0000010 magnetization augmentation part 0.4625713 magnetization Broyden mixing: rms(total) = 0.60129E+00 rms(broyden)= 0.60110E+00 rms(prec ) = 0.66356E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3251 1.2567 1.3936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.73371739 -Hartree energ DENC = -3405.19694418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.10727309 PAW double counting = 5301.88534015 -5203.66742303 entropy T*S EENTRO = 0.02430392 eigenvalues EBANDS = -733.89003648 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.35777771 eV energy without entropy = -135.38208162 energy(sigma->0) = -135.36587901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6288691E+00 (-0.9206307E-01) number of electron 64.0000011 magnetization augmentation part 0.4929399 magnetization Broyden mixing: rms(total) = 0.21046E+00 rms(broyden)= 0.21043E+00 rms(prec ) = 0.25081E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4849 2.2268 1.1140 1.1140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.73371739 -Hartree energ DENC = -3425.83510704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.96827344 PAW double counting = 6195.33340183 -6097.31462034 entropy T*S EENTRO = 0.02023161 eigenvalues EBANDS = -714.28079696 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.72890863 eV energy without entropy = -134.74914024 energy(sigma->0) = -134.73565250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1551409E+00 (-0.2964523E-01) number of electron 64.0000011 magnetization augmentation part 0.4990726 magnetization Broyden mixing: rms(total) = 0.59959E-01 rms(broyden)= 0.59914E-01 rms(prec ) = 0.95248E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3732 2.2109 1.1567 1.1567 0.9685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.73371739 -Hartree energ DENC = -3447.19161352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.46413864 PAW double counting = 6658.22189759 -6560.33916234 entropy T*S EENTRO = 0.01767267 eigenvalues EBANDS = -694.12640959 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57376772 eV energy without entropy = -134.59144039 energy(sigma->0) = -134.57965861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1941175E-01 (-0.4999763E-02) number of electron 64.0000011 magnetization augmentation part 0.4930988 magnetization Broyden mixing: rms(total) = 0.40109E-01 rms(broyden)= 0.40091E-01 rms(prec ) = 0.68214E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4477 1.9719 1.9719 0.9540 1.1703 1.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.73371739 -Hartree energ DENC = -3454.20904047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.74014239 PAW double counting = 6656.64749640 -6558.75856502 entropy T*S EENTRO = 0.01664216 eigenvalues EBANDS = -687.37074025 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55435597 eV energy without entropy = -134.57099813 energy(sigma->0) = -134.55990336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.8683734E-02 (-0.9416460E-03) number of electron 64.0000011 magnetization augmentation part 0.4921750 magnetization Broyden mixing: rms(total) = 0.17674E-01 rms(broyden)= 0.17670E-01 rms(prec ) = 0.43334E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5474 2.4933 2.4933 1.0167 1.0167 1.1323 1.1323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.73371739 -Hartree energ DENC = -3459.53585687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.88265126 PAW double counting = 6618.70220663 -6520.78056405 entropy T*S EENTRO = 0.01805721 eigenvalues EBANDS = -682.21187525 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54567224 eV energy without entropy = -134.56372944 energy(sigma->0) = -134.55169131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.5443170E-02 (-0.8422581E-03) number of electron 64.0000011 magnetization augmentation part 0.4921353 magnetization Broyden mixing: rms(total) = 0.12729E-01 rms(broyden)= 0.12727E-01 rms(prec ) = 0.27515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6151 2.9806 2.5975 0.9387 1.2153 1.2153 1.1792 1.1792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.73371739 -Hartree energ DENC = -3466.34094072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.09913896 PAW double counting = 6603.46390000 -6505.52392292 entropy T*S EENTRO = 0.01816675 eigenvalues EBANDS = -675.63627996 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54022907 eV energy without entropy = -134.55839582 energy(sigma->0) = -134.54628465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.4543977E-02 (-0.5719623E-03) number of electron 64.0000011 magnetization augmentation part 0.4918139 magnetization Broyden mixing: rms(total) = 0.10183E-01 rms(broyden)= 0.10180E-01 rms(prec ) = 0.17158E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6913 3.7244 2.3853 2.2025 1.1199 1.1199 0.9394 1.0196 1.0196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.73371739 -Hartree energ DENC = -3470.34144982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14382079 PAW double counting = 6573.97930068 -6476.02546302 entropy T*S EENTRO = 0.01691231 eigenvalues EBANDS = -671.69760282 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54477304 eV energy without entropy = -134.56168536 energy(sigma->0) = -134.55041048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.5794393E-02 (-0.2051549E-03) number of electron 64.0000011 magnetization augmentation part 0.4924197 magnetization Broyden mixing: rms(total) = 0.65219E-02 rms(broyden)= 0.65196E-02 rms(prec ) = 0.10375E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8062 4.7386 2.6424 2.2483 0.9670 0.9670 1.2373 1.2373 1.1091 1.1091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.73371739 -Hartree energ DENC = -3472.57799951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18260809 PAW double counting = 6581.12462975 -6483.17161750 entropy T*S EENTRO = 0.01711696 eigenvalues EBANDS = -669.50501406 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55056744 eV energy without entropy = -134.56768440 energy(sigma->0) = -134.55627309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5313859E-02 (-0.1999775E-03) number of electron 64.0000011 magnetization augmentation part 0.4929200 magnetization Broyden mixing: rms(total) = 0.51370E-02 rms(broyden)= 0.51330E-02 rms(prec ) = 0.73227E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8157 5.5819 2.5552 2.3090 1.2361 1.2361 1.1997 0.9674 0.9674 1.0520 1.0520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.73371739 -Hartree energ DENC = -3473.46278903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17897584 PAW double counting = 6580.55720313 -6482.60511590 entropy T*S EENTRO = 0.01797495 eigenvalues EBANDS = -668.62183911 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55588129 eV energy without entropy = -134.57385624 energy(sigma->0) = -134.56187294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3019770E-02 (-0.3509204E-04) number of electron 64.0000011 magnetization augmentation part 0.4926674 magnetization Broyden mixing: rms(total) = 0.34130E-02 rms(broyden)= 0.34124E-02 rms(prec ) = 0.50582E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9162 6.3052 2.9406 2.3371 1.9717 1.0779 1.0779 1.2399 1.2399 1.0437 0.9220 0.9220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.73371739 -Hartree energ DENC = -3473.64321181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17323227 PAW double counting = 6585.16407132 -6487.21222453 entropy T*S EENTRO = 0.01770893 eigenvalues EBANDS = -668.43818607 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55890107 eV energy without entropy = -134.57660999 energy(sigma->0) = -134.56480404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3682317E-02 (-0.4827852E-04) number of electron 64.0000011 magnetization augmentation part 0.4925776 magnetization Broyden mixing: rms(total) = 0.13321E-02 rms(broyden)= 0.13314E-02 rms(prec ) = 0.23835E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9966 7.1517 3.4737 2.4144 2.2998 1.0653 1.0653 1.2009 1.2009 1.1481 0.9394 0.9998 0.9998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.73371739 -Hartree energ DENC = -3473.75056223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16179671 PAW double counting = 6588.94761743 -6490.99620505 entropy T*S EENTRO = 0.01756721 eigenvalues EBANDS = -668.32250628 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56258338 eV energy without entropy = -134.58015059 energy(sigma->0) = -134.56843912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1410074E-02 (-0.1399311E-04) number of electron 64.0000011 magnetization augmentation part 0.4923171 magnetization Broyden mixing: rms(total) = 0.17976E-02 rms(broyden)= 0.17970E-02 rms(prec ) = 0.23228E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9944 7.5604 3.5636 2.3677 2.3677 1.1197 1.1197 1.2923 1.2923 1.1921 1.1921 0.9220 0.9685 0.9685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.73371739 -Hartree energ DENC = -3473.84784029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16170254 PAW double counting = 6588.97800661 -6491.02724966 entropy T*S EENTRO = 0.01753513 eigenvalues EBANDS = -668.22585662 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56399346 eV energy without entropy = -134.58152859 energy(sigma->0) = -134.56983850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.6697615E-03 (-0.7987864E-05) number of electron 64.0000011 magnetization augmentation part 0.4923138 magnetization Broyden mixing: rms(total) = 0.82336E-03 rms(broyden)= 0.82284E-03 rms(prec ) = 0.11812E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9914 7.9110 3.8390 2.4563 2.4563 1.1137 1.1137 1.4191 1.4191 1.2185 1.2185 0.9152 0.9152 0.9418 0.9418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.73371739 -Hartree energ DENC = -3473.84874790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16020212 PAW double counting = 6586.30772335 -6488.35687631 entropy T*S EENTRO = 0.01768267 eigenvalues EBANDS = -668.22435598 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56466322 eV energy without entropy = -134.58234589 energy(sigma->0) = -134.57055744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.3351250E-03 (-0.2274566E-05) number of electron 64.0000011 magnetization augmentation part 0.4923793 magnetization Broyden mixing: rms(total) = 0.63889E-03 rms(broyden)= 0.63871E-03 rms(prec ) = 0.84503E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0718 8.2461 4.6462 2.7710 2.6065 2.1372 1.1399 1.1399 1.2180 1.2180 1.1006 1.1006 0.9561 0.9094 0.9435 0.9435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.73371739 -Hartree energ DENC = -3473.84185615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15957679 PAW double counting = 6585.68837062 -6487.73722212 entropy T*S EENTRO = 0.01764854 eigenvalues EBANDS = -668.23122484 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56499834 eV energy without entropy = -134.58264688 energy(sigma->0) = -134.57088119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 352 total energy-change (2. order) :-0.2167116E-03 (-0.1582748E-05) number of electron 64.0000011 magnetization augmentation part 0.4924512 magnetization Broyden mixing: rms(total) = 0.40830E-03 rms(broyden)= 0.40812E-03 rms(prec ) = 0.50119E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0493 8.4959 4.9609 2.8587 2.4445 2.0863 1.1706 1.1706 1.2546 1.2546 1.1146 1.1146 1.0095 1.0095 1.0068 0.8920 0.9448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.73371739 -Hartree energ DENC = -3473.84840270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16004144 PAW double counting = 6585.27593795 -6487.32446891 entropy T*S EENTRO = 0.01762847 eigenvalues EBANDS = -668.22566013 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56521505 eV energy without entropy = -134.58284353 energy(sigma->0) = -134.57109121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.4533754E-04 (-0.3398039E-06) number of electron 64.0000011 magnetization augmentation part 0.4924407 magnetization Broyden mixing: rms(total) = 0.19390E-03 rms(broyden)= 0.19383E-03 rms(prec ) = 0.26911E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1373 8.8263 5.7110 3.1890 2.4966 2.1561 2.1561 1.1597 1.1597 1.1093 1.1093 1.2243 1.2243 0.9919 0.9919 0.9935 0.9176 0.9176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.73371739 -Hartree energ DENC = -3473.85513719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16032192 PAW double counting = 6585.82507068 -6487.87370803 entropy T*S EENTRO = 0.01761514 eigenvalues EBANDS = -668.21913174 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56526039 eV energy without entropy = -134.58287554 energy(sigma->0) = -134.57113211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 320 total energy-change (2. order) :-0.5970752E-04 (-0.5366553E-06) number of electron 64.0000011 magnetization augmentation part 0.4924027 magnetization Broyden mixing: rms(total) = 0.15962E-03 rms(broyden)= 0.15956E-03 rms(prec ) = 0.18703E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1329 8.9318 6.0922 3.3881 2.5976 2.3312 1.7900 1.2010 1.2010 1.1281 1.1281 1.2598 1.2598 1.0923 1.0923 1.1093 0.9051 0.9418 0.9418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.73371739 -Hartree energ DENC = -3473.86174630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16049456 PAW double counting = 6586.20624947 -6488.25495911 entropy T*S EENTRO = 0.01760508 eigenvalues EBANDS = -668.21267263 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56532010 eV energy without entropy = -134.58292518 energy(sigma->0) = -134.57118846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.9878063E-05 (-0.1288444E-06) number of electron 64.0000011 magnetization augmentation part 0.4924027 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.73371739 -Hartree energ DENC = -3473.85830601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16027711 PAW double counting = 6586.14569840 -6488.19437875 entropy T*S EENTRO = 0.01761118 eigenvalues EBANDS = -668.21594074 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56532998 eV energy without entropy = -134.58294116 energy(sigma->0) = -134.57120037 -------------------------------------------------------------------------------------------------------- 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 -72.3821 2 -71.9120 3 -72.1398 4 -93.2937 5 -92.9511 6 -93.0377 7 -92.7200 8 -92.6644 9 -92.5976 10 -80.1886 11 -40.1508 12 -40.0787 13 -40.1835 14 -40.0369 15 -40.0462 16 -40.1577 17 -40.2954 18 -40.1704 19 -44.5306 20 -39.6539 21 -39.6589 22 -39.9204 23 -39.8190 24 -39.7933 25 -39.7035 26 -39.7752 27 -39.7603 28 -42.8678 29 -42.6825 E-fermi : -5.0558 XC(G=0): -1.8701 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.5636 2.00000 2 -20.3154 2.00000 3 -20.1353 2.00000 4 -19.5629 2.00000 5 -13.5569 2.00000 6 -13.0092 2.00000 7 -12.7332 2.00000 8 -12.6665 2.00000 9 -12.1880 2.00000 10 -11.3381 2.00000 11 -11.1807 2.00000 12 -10.7592 2.00000 13 -9.3712 2.00000 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-9.789 -0.013 -0.000 -0.000 -0.001 -0.008 -7.144 -0.001 -0.013 -9.866 0.001 0.001 -9.866 -0.004 -0.001 -12.968 -0.006 -0.002 0.000 0.000 -0.004 -9.789 -0.013 -0.006 -12.849 -0.020 -0.000 -0.000 -0.001 -0.013 -9.866 -0.002 -0.020 -12.967 total augmentation occupancy for first ion, spin component: 1 7.506 -3.432 -0.023 -0.004 0.015 0.005 -0.001 -0.006 -3.432 1.646 0.030 0.007 -0.010 -0.004 0.000 0.004 -0.023 0.030 2.359 0.013 0.022 -0.432 -0.008 -0.006 -0.004 0.007 0.013 2.058 0.054 -0.008 -0.243 -0.033 0.015 -0.010 0.022 0.054 2.351 -0.006 -0.033 -0.430 0.005 -0.004 -0.432 -0.008 -0.006 0.087 0.002 0.002 -0.001 0.000 -0.008 -0.243 -0.033 0.002 0.033 0.009 -0.006 0.004 -0.006 -0.033 -0.430 0.002 0.009 0.086 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 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-.186E-03 0.167E-03 0.607E-05 ----------------------------------------------------------------------------------------------- 0.301E+02 -.428E+01 0.147E+02 0.355E-13 -.711E-14 0.568E-13 -.301E+02 0.425E+01 -.147E+02 -.680E-03 0.617E-03 -.657E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.02367 5.70281 6.26419 0.028997 0.043293 -0.007553 11.46848 5.73997 6.58399 -0.002312 0.006259 0.047136 9.18765 5.22921 4.98833 -0.022488 0.076916 0.019254 5.05886 7.08222 6.50264 -0.058078 -0.028207 0.110175 2.29745 5.83058 5.97386 -0.000562 0.005345 -0.017708 4.69887 4.08268 6.32166 0.014876 -0.016400 0.017313 10.87729 5.53245 4.94999 -0.023489 -0.039294 -0.012824 13.01663 6.47381 6.91316 -0.025876 0.007924 -0.040740 10.50142 5.13198 7.91237 0.010001 0.022768 -0.035533 6.15288 7.31398 5.27107 0.093671 -0.038742 0.007287 4.17679 8.27587 6.66780 0.024693 -0.028185 -0.005971 5.94254 6.85206 7.67875 -0.012408 0.000656 -0.026581 1.93318 7.27647 5.94079 0.000416 0.008133 -0.005678 1.53069 5.14334 7.05383 -0.001883 -0.002842 0.003278 1.93134 5.19840 4.66932 0.000194 0.002164 0.004853 5.63345 3.83396 5.18238 0.000553 -0.002566 -0.002384 3.56082 3.12015 6.22823 0.000872 -0.003945 0.006084 5.44341 3.86845 7.59864 -0.002881 0.002302 -0.013245 5.80424 7.57532 4.40490 -0.007889 0.017939 -0.072189 11.25026 6.76482 4.19250 0.003711 0.017845 -0.010688 11.49159 4.33562 4.29578 -0.016559 0.009629 0.000546 13.68799 6.74640 5.60278 -0.004034 -0.002327 0.017494 13.89114 5.56812 7.71503 0.000148 -0.017521 0.016146 12.88486 7.76347 7.65796 -0.003817 0.009222 0.007313 9.25203 5.91929 8.13039 -0.006436 0.001747 -0.002759 11.35071 5.26333 9.13837 0.006033 0.001718 0.007587 10.13840 3.69559 7.73128 0.000877 -0.014646 0.001598 8.80934 4.37168 4.60100 -0.029120 -0.019856 -0.013271 8.47051 5.94360 5.10606 0.032791 -0.019328 0.001058 ----------------------------------------------------------------------------------- total drift: -0.009816 -0.020622 -0.003141 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5653299781 eV energy without entropy= -134.5829411612 energy(sigma->0) = -134.57120037 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.969 2.194 0.006 3.169 2 0.969 2.197 0.006 3.173 3 0.956 2.250 0.013 3.219 4 0.680 0.969 0.262 1.912 5 0.693 0.988 0.167 1.848 6 0.692 0.993 0.164 1.850 7 0.679 0.982 0.240 1.901 8 0.691 0.992 0.169 1.852 9 0.691 0.987 0.168 1.845 10 1.246 2.942 0.011 4.198 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.150 0.001 0.000 0.151 14 0.150 0.001 0.000 0.151 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 18 0.150 0.001 0.000 0.150 19 0.155 0.006 0.000 0.161 20 0.152 0.001 0.000 0.152 21 0.151 0.001 0.000 0.152 22 0.150 0.001 0.000 0.151 23 0.150 0.001 0.000 0.151 24 0.150 0.001 0.000 0.151 25 0.150 0.001 0.000 0.151 26 0.150 0.001 0.000 0.151 27 0.150 0.001 0.000 0.151 28 0.161 0.004 0.000 0.165 29 0.158 0.004 0.000 0.163 -------------------------------------------------- tot 11.15 15.52 1.21 27.87 total amount of memory used by VASP MPI-rank0 411353. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3186. 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): 142.574 User time (sec): 141.514 System time (sec): 1.060 Elapsed time (sec): 142.714 Maximum memory used (kb): 1207996. Average memory used (kb): N/A Minor page faults: 158725 Major page faults: 0 Voluntary context switches: 1966