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 21:51:30 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 0.298 0.453 0.519- 4 1.73 5 1.76 6 1.76 2 0.737 0.499 0.551- 8 1.74 9 1.75 7 1.75 3 0.586 0.455 0.418- 28 1.01 29 1.02 7 1.70 4 0.366 0.568 0.541- 11 1.48 12 1.48 10 1.67 1 1.73 5 0.183 0.464 0.495- 13 1.49 14 1.49 15 1.49 1 1.76 6 0.343 0.318 0.524- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.698 0.481 0.415- 21 1.49 20 1.50 3 1.70 2 1.75 8 0.840 0.560 0.578- 22 1.50 23 1.50 24 1.50 2 1.74 9 0.672 0.448 0.661- 27 1.49 25 1.49 26 1.50 2 1.75 10 0.437 0.591 0.437- 19 0.97 4 1.67 11 0.308 0.668 0.553- 4 1.48 12 0.426 0.549 0.637- 4 1.48 13 0.159 0.584 0.492- 5 1.49 14 0.132 0.406 0.585- 5 1.49 15 0.159 0.411 0.386- 5 1.49 16 0.405 0.297 0.429- 6 1.49 17 0.267 0.238 0.516- 6 1.49 18 0.393 0.300 0.631- 6 1.49 19 0.416 0.610 0.363- 10 0.97 20 0.722 0.584 0.352- 7 1.50 21 0.739 0.382 0.360- 7 1.49 22 0.885 0.583 0.469- 8 1.50 23 0.898 0.485 0.645- 8 1.50 24 0.831 0.668 0.641- 8 1.50 25 0.589 0.514 0.680- 9 1.49 26 0.729 0.459 0.764- 9 1.50 27 0.648 0.329 0.647- 9 1.49 28 0.560 0.384 0.386- 3 1.01 29 0.538 0.515 0.428- 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) 0.298289830 0.453070710 0.519094070 0.736766310 0.499115290 0.551386600 0.586207130 0.455204650 0.418188780 0.365792020 0.567840660 0.541139680 0.182939560 0.463697180 0.495083420 0.343328220 0.317719950 0.524333870 0.697698250 0.480932870 0.414773660 0.839722030 0.560207010 0.578370300 0.672342980 0.448495570 0.661483240 0.437107470 0.590685910 0.437294760 0.308431350 0.667623240 0.552790170 0.426194150 0.548889190 0.637034260 0.158896650 0.584159690 0.492389470 0.131987010 0.406397010 0.585204680 0.158793690 0.410962670 0.386441020 0.405419990 0.297302410 0.429144110 0.267316510 0.237868000 0.516304130 0.392866340 0.300167230 0.630548310 0.416372370 0.609723170 0.362951580 0.722067430 0.584435660 0.351959840 0.738727970 0.382018070 0.360322200 0.884540060 0.582974230 0.469415700 0.898248520 0.484741610 0.645429930 0.831074130 0.667673370 0.640712770 0.588907680 0.513929570 0.680181400 0.728690420 0.459310750 0.764075540 0.647845140 0.328680600 0.646866800 0.559916880 0.384424610 0.385765540 0.537943850 0.514717450 0.427734710 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) 0.29828983 0.45307071 0.51909407 0.73676631 0.49911529 0.55138660 0.58620713 0.45520465 0.41818878 0.36579202 0.56784066 0.54113968 0.18293956 0.46369718 0.49508342 0.34332822 0.31771995 0.52433387 0.69769825 0.48093287 0.41477366 0.83972203 0.56020701 0.57837030 0.67234298 0.44849557 0.66148324 0.43710747 0.59068591 0.43729476 0.30843135 0.66762324 0.55279017 0.42619415 0.54888919 0.63703426 0.15889665 0.58415969 0.49238947 0.13198701 0.40639701 0.58520468 0.15879369 0.41096267 0.38644102 0.40541999 0.29730241 0.42914411 0.26731651 0.23786800 0.51630413 0.39286634 0.30016723 0.63054831 0.41637237 0.60972317 0.36295158 0.72206743 0.58443566 0.35195984 0.73872797 0.38201807 0.36032220 0.88454006 0.58297423 0.46941570 0.89824852 0.48474161 0.64542993 0.83107413 0.66767337 0.64071277 0.58890768 0.51392957 0.68018140 0.72869042 0.45931075 0.76407554 0.64784514 0.32868060 0.64686680 0.55991688 0.38442461 0.38576554 0.53794385 0.51471745 0.42773471 position of ions in cartesian coordinates (Angst): 4.47434745 5.43684852 6.22912884 11.05149465 5.98938348 6.61663920 8.79310695 5.46245580 5.01826536 5.48688030 6.81408792 6.49367616 2.74409340 5.56436616 5.94100104 5.14992330 3.81263940 6.29200644 10.46547375 5.77119444 4.97728392 12.59583045 6.72248412 6.94044360 10.08514470 5.38194684 7.93779888 6.55661205 7.08823092 5.24753712 4.62647025 8.01147888 6.63348204 6.39291225 6.58667028 7.64441112 2.38344975 7.00991628 5.90867364 1.97980515 4.87676412 7.02245616 2.38190535 4.93155204 4.63729224 6.08129985 3.56762892 5.14972932 4.00974765 2.85441600 6.19564956 5.89299510 3.60200676 7.56657972 6.24558555 7.31667804 4.35541896 10.83101145 7.01322792 4.22351808 11.08091955 4.58421684 4.32386640 13.26810090 6.99569076 5.63298840 13.47372780 5.81689932 7.74515916 12.46611195 8.01208044 7.68855324 8.83361520 6.16715484 8.16217680 10.93035630 5.51172900 9.16890648 9.71767710 3.94416720 7.76240160 8.39875320 4.61309532 4.62918648 8.06915775 6.17660940 5.13281652 -------------------------------------------------------------------------------------------------------- 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 411351. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3184. 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 2425 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) : 0.4077816E+03 (-0.1590510E+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 = 1943.61326553 -Hartree energ DENC = -3454.82086164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.87606955 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.03599587 eigenvalues EBANDS = -341.51625559 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 407.78160352 eV energy without entropy = 407.81759939 energy(sigma->0) = 407.79360214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4194244E+03 (-0.3996714E+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 = 1943.61326553 -Hartree energ DENC = -3454.82086164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.87606955 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01622649 eigenvalues EBANDS = -760.99291497 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -11.64283350 eV energy without entropy = -11.65905999 energy(sigma->0) = -11.64824233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1289317E+03 (-0.1282297E+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 = 1943.61326553 -Hartree energ DENC = -3454.82086164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.87606955 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01236273 eigenvalues EBANDS = -889.92070603 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.57448831 eV energy without entropy = -140.58685105 energy(sigma->0) = -140.57860923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8405641E+01 (-0.8387001E+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 = 1943.61326553 -Hartree energ DENC = -3454.82086164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.87606955 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01776746 eigenvalues EBANDS = -898.33175223 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.98012979 eV energy without entropy = -148.99789725 energy(sigma->0) = -148.98605227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2250896E+00 (-0.2249748E+00) number of electron 63.9999981 magnetization augmentation part 1.0312890 magnetization Broyden mixing: rms(total) = 0.24845E+01 rms(broyden)= 0.24834E+01 rms(prec ) = 0.27978E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.61326553 -Hartree energ DENC = -3454.82086164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.87606955 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01801552 eigenvalues EBANDS = -898.55708987 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.20521936 eV energy without entropy = -149.22323489 energy(sigma->0) = -149.21122454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.1239500E+02 (-0.3659689E+01) number of electron 63.9999986 magnetization augmentation part 0.5945628 magnetization Broyden mixing: rms(total) = 0.13122E+01 rms(broyden)= 0.13119E+01 rms(prec ) = 0.14053E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2793 1.2793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.61326553 -Hartree energ DENC = -3568.01421725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.66218319 PAW double counting = 3178.99646764 -3080.30661849 entropy T*S EENTRO = 0.02110381 eigenvalues EBANDS = -779.42839190 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.81021603 eV energy without entropy = -136.83131984 energy(sigma->0) = -136.81725063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1492598E+01 (-0.4796064E+00) number of electron 63.9999986 magnetization augmentation part 0.4680366 magnetization Broyden mixing: rms(total) = 0.59866E+00 rms(broyden)= 0.59844E+00 rms(prec ) = 0.66127E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3307 1.2872 1.3743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.61326553 -Hartree energ DENC = -3613.49385659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.48290742 PAW double counting = 5363.93525163 -5265.75556222 entropy T*S EENTRO = 0.01903605 eigenvalues EBANDS = -735.76465148 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.31761822 eV energy without entropy = -135.33665427 energy(sigma->0) = -135.32396357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.6317480E+00 (-0.9109799E-01) number of electron 63.9999986 magnetization augmentation part 0.4977492 magnetization Broyden mixing: rms(total) = 0.20610E+00 rms(broyden)= 0.20607E+00 rms(prec ) = 0.24814E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4904 2.2231 1.1241 1.1241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.61326553 -Hartree energ DENC = -3634.06629751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.30646136 PAW double counting = 6255.68939896 -6157.70916309 entropy T*S EENTRO = 0.01860604 eigenvalues EBANDS = -716.18413290 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.68587019 eV energy without entropy = -134.70447622 energy(sigma->0) = -134.69207220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1629631E+00 (-0.2761774E-01) number of electron 63.9999986 magnetization augmentation part 0.5044240 magnetization Broyden mixing: rms(total) = 0.57730E-01 rms(broyden)= 0.57681E-01 rms(prec ) = 0.95216E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4082 2.2148 1.0379 1.1901 1.1901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.61326553 -Hartree energ DENC = -3655.97667525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.80371923 PAW double counting = 6709.60671342 -6611.76119056 entropy T*S EENTRO = 0.01844997 eigenvalues EBANDS = -695.47318088 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52290710 eV energy without entropy = -134.54135707 energy(sigma->0) = -134.52905709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.2318514E-01 (-0.5908052E-02) number of electron 63.9999986 magnetization augmentation part 0.4973311 magnetization Broyden mixing: rms(total) = 0.39922E-01 rms(broyden)= 0.39904E-01 rms(prec ) = 0.67393E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5502 2.2093 2.2093 0.9607 1.1859 1.1859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.61326553 -Hartree energ DENC = -3664.53647848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.12946897 PAW double counting = 6711.72540450 -6613.87334580 entropy T*S EENTRO = 0.01859971 eigenvalues EBANDS = -687.22262783 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49972195 eV energy without entropy = -134.51832167 energy(sigma->0) = -134.50592186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.9889632E-02 (-0.1099544E-02) number of electron 63.9999986 magnetization augmentation part 0.4977094 magnetization Broyden mixing: rms(total) = 0.16266E-01 rms(broyden)= 0.16262E-01 rms(prec ) = 0.39850E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5403 2.4764 2.4764 0.9958 0.9958 1.1487 1.1487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.61326553 -Hartree energ DENC = -3670.32497840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.26028528 PAW double counting = 6665.07701466 -6567.18625573 entropy T*S EENTRO = 0.01860955 eigenvalues EBANDS = -681.59376464 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48983232 eV energy without entropy = -134.50844187 energy(sigma->0) = -134.49603550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.3742182E-02 (-0.6567856E-03) number of electron 63.9999986 magnetization augmentation part 0.4979730 magnetization Broyden mixing: rms(total) = 0.13848E-01 rms(broyden)= 0.13846E-01 rms(prec ) = 0.28597E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5904 2.8475 2.6391 0.9456 1.1716 1.1716 1.1785 1.1785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.61326553 -Hartree energ DENC = -3675.46708579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.42338992 PAW double counting = 6666.93039348 -6569.02963824 entropy T*S EENTRO = 0.01863776 eigenvalues EBANDS = -676.62104424 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48609014 eV energy without entropy = -134.50472790 energy(sigma->0) = -134.49230273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.4448143E-02 (-0.6049944E-03) number of electron 63.9999986 magnetization augmentation part 0.4971594 magnetization Broyden mixing: rms(total) = 0.10753E-01 rms(broyden)= 0.10748E-01 rms(prec ) = 0.18075E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7159 3.8765 2.3820 2.2726 1.1569 1.1569 0.9663 0.9580 0.9580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.61326553 -Hartree energ DENC = -3679.59249249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.47757745 PAW double counting = 6638.80121507 -6540.88490188 entropy T*S EENTRO = 0.01863691 eigenvalues EBANDS = -672.56983032 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49053828 eV energy without entropy = -134.50917519 energy(sigma->0) = -134.49675059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.5588184E-02 (-0.2747178E-03) number of electron 63.9999986 magnetization augmentation part 0.4976441 magnetization Broyden mixing: rms(total) = 0.87092E-02 rms(broyden)= 0.87047E-02 rms(prec ) = 0.12375E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6805 4.1980 2.3583 2.3583 1.2031 1.2031 0.9593 0.8969 0.9738 0.9738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.61326553 -Hartree energ DENC = -3682.08452170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.52270307 PAW double counting = 6641.04977229 -6543.13247569 entropy T*S EENTRO = 0.01863897 eigenvalues EBANDS = -670.12950038 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49612647 eV energy without entropy = -134.51476544 energy(sigma->0) = -134.50233946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.4681751E-02 (-0.1931012E-03) number of electron 63.9999986 magnetization augmentation part 0.4984577 magnetization Broyden mixing: rms(total) = 0.48830E-02 rms(broyden)= 0.48776E-02 rms(prec ) = 0.77167E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7427 4.9989 2.3684 2.3684 1.0420 1.0465 1.0465 1.2027 1.2027 1.0758 1.0758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.61326553 -Hartree energ DENC = -3682.54336483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.51428907 PAW double counting = 6641.62924803 -6543.71506289 entropy T*S EENTRO = 0.01865248 eigenvalues EBANDS = -669.66382704 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50080822 eV energy without entropy = -134.51946069 energy(sigma->0) = -134.50702571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.3745959E-02 (-0.4675247E-04) number of electron 63.9999986 magnetization augmentation part 0.4981706 magnetization Broyden mixing: rms(total) = 0.41997E-02 rms(broyden)= 0.41981E-02 rms(prec ) = 0.60778E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7780 5.5100 2.7428 2.3050 1.2509 1.2509 1.3620 1.1928 0.9387 0.9387 1.0333 1.0333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.61326553 -Hartree energ DENC = -3682.86520796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.50751537 PAW double counting = 6646.16957803 -6548.25592220 entropy T*S EENTRO = 0.01862805 eigenvalues EBANDS = -669.33840245 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50455418 eV energy without entropy = -134.52318223 energy(sigma->0) = -134.51076353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2605398E-02 (-0.1536472E-04) number of electron 63.9999986 magnetization augmentation part 0.4982827 magnetization Broyden mixing: rms(total) = 0.32167E-02 rms(broyden)= 0.32166E-02 rms(prec ) = 0.45851E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9210 6.8282 3.0779 2.1952 2.1952 1.0765 1.0765 1.2039 1.2039 1.1766 1.0426 1.0426 0.9331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.61326553 -Hartree energ DENC = -3683.00100201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.49748323 PAW double counting = 6645.86821463 -6547.95438932 entropy T*S EENTRO = 0.01864352 eigenvalues EBANDS = -669.19536659 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50715957 eV energy without entropy = -134.52580309 energy(sigma->0) = -134.51337408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2583193E-02 (-0.3584483E-04) number of electron 63.9999986 magnetization augmentation part 0.4981847 magnetization Broyden mixing: rms(total) = 0.11770E-02 rms(broyden)= 0.11754E-02 rms(prec ) = 0.20350E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9329 7.1566 3.5828 2.3677 2.3677 1.1191 1.1191 1.0941 1.0941 1.1909 1.1909 1.0039 0.9272 0.9136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.61326553 -Hartree energ DENC = -3683.13156609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.49300014 PAW double counting = 6646.96019012 -6549.04631566 entropy T*S EENTRO = 0.01864966 eigenvalues EBANDS = -669.06295789 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50974277 eV energy without entropy = -134.52839243 energy(sigma->0) = -134.51595932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.9717433E-03 (-0.1134794E-04) number of electron 63.9999986 magnetization augmentation part 0.4979344 magnetization Broyden mixing: rms(total) = 0.15483E-02 rms(broyden)= 0.15474E-02 rms(prec ) = 0.19436E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8898 7.4675 3.6458 2.3524 2.3524 1.1578 1.1578 1.1227 1.1227 1.1239 1.1239 1.0509 1.0509 0.9641 0.7647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.61326553 -Hartree energ DENC = -3683.17512258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.49276978 PAW double counting = 6648.25292301 -6550.33980444 entropy T*S EENTRO = 0.01863345 eigenvalues EBANDS = -669.01937069 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51071451 eV energy without entropy = -134.52934796 energy(sigma->0) = -134.51692566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 360 total energy-change (2. order) :-0.3091674E-03 (-0.1661379E-05) number of electron 63.9999986 magnetization augmentation part 0.4978194 magnetization Broyden mixing: rms(total) = 0.12387E-02 rms(broyden)= 0.12386E-02 rms(prec ) = 0.15732E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0209 8.0067 4.3002 2.6502 2.6502 2.2127 1.1268 1.1268 1.1834 1.1834 0.9797 0.9797 1.1291 0.9010 0.9414 0.9414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.61326553 -Hartree energ DENC = -3683.21283269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.49415691 PAW double counting = 6647.95850905 -6550.04553621 entropy T*S EENTRO = 0.01863613 eigenvalues EBANDS = -668.98321383 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51102368 eV energy without entropy = -134.52965980 energy(sigma->0) = -134.51723572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.5289182E-03 (-0.5617429E-05) number of electron 63.9999986 magnetization augmentation part 0.4978827 magnetization Broyden mixing: rms(total) = 0.44245E-03 rms(broyden)= 0.44164E-03 rms(prec ) = 0.56841E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0086 8.3690 4.9328 2.7781 2.4274 2.0068 1.4418 1.1198 1.1198 1.1647 1.1647 0.9850 0.9850 0.9802 0.9802 0.9219 0.7604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.61326553 -Hartree energ DENC = -3683.20978859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.49364047 PAW double counting = 6645.86948747 -6547.95600723 entropy T*S EENTRO = 0.01864375 eigenvalues EBANDS = -668.98678542 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51155260 eV energy without entropy = -134.53019634 energy(sigma->0) = -134.51776718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.3942427E-04 (-0.6076712E-06) number of electron 63.9999986 magnetization augmentation part 0.4979858 magnetization Broyden mixing: rms(total) = 0.37019E-03 rms(broyden)= 0.37002E-03 rms(prec ) = 0.46462E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9827 8.4012 5.0940 2.8839 2.4638 1.9088 1.1081 1.1081 0.9969 0.9969 1.2040 1.2040 1.2633 1.2633 0.9750 0.9750 0.9943 0.8655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.61326553 -Hartree energ DENC = -3683.19360707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.49266944 PAW double counting = 6646.05651380 -6548.14294625 entropy T*S EENTRO = 0.01863880 eigenvalues EBANDS = -669.00211771 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51159202 eV energy without entropy = -134.53023082 energy(sigma->0) = -134.51780496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 320 total energy-change (2. order) :-0.7012446E-04 (-0.3554255E-06) number of electron 63.9999986 magnetization augmentation part 0.4980128 magnetization Broyden mixing: rms(total) = 0.20673E-03 rms(broyden)= 0.20665E-03 rms(prec ) = 0.26697E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0754 8.7677 5.9117 3.2573 2.3567 2.3567 1.9482 1.6049 1.1062 1.1062 1.1551 1.1551 0.9930 0.9930 1.0115 1.0115 0.9293 0.8463 0.8463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.61326553 -Hartree energ DENC = -3683.19031515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.49251392 PAW double counting = 6646.31955722 -6548.40587570 entropy T*S EENTRO = 0.01863641 eigenvalues EBANDS = -669.00543582 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51166215 eV energy without entropy = -134.53029856 energy(sigma->0) = -134.51787428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3566849E-04 (-0.2821333E-06) number of electron 63.9999986 magnetization augmentation part 0.4980005 magnetization Broyden mixing: rms(total) = 0.13767E-03 rms(broyden)= 0.13762E-03 rms(prec ) = 0.16510E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0859 8.9562 6.1814 3.6179 2.5942 2.1658 1.8396 1.4534 1.4534 1.1163 1.1163 1.2081 1.2081 1.0037 1.0037 0.9706 0.9706 1.0176 0.9387 0.8163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.61326553 -Hartree energ DENC = -3683.19773853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.49283049 PAW double counting = 6646.69151494 -6548.77787193 entropy T*S EENTRO = 0.01863592 eigenvalues EBANDS = -668.99832568 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51169781 eV energy without entropy = -134.53033374 energy(sigma->0) = -134.51790979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.8689602E-05 (-0.8557743E-07) number of electron 63.9999986 magnetization augmentation part 0.4980005 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1943.61326553 -Hartree energ DENC = -3683.20507052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.49295543 PAW double counting = 6646.58841581 -6548.67482101 entropy T*S EENTRO = 0.01863745 eigenvalues EBANDS = -668.99108063 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51170650 eV energy without entropy = -134.53034395 energy(sigma->0) = -134.51791899 -------------------------------------------------------------------------------------------------------- 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 -72.5062 2 -71.7841 3 -71.7865 4 -93.4114 5 -93.0593 6 -93.1455 7 -92.5201 8 -92.5532 9 -92.4983 10 -80.4621 11 -40.2907 12 -40.2488 13 -40.2838 14 -40.1397 15 -40.1505 16 -40.2747 17 -40.3936 18 -40.2783 19 -44.7565 20 -39.4937 21 -39.5227 22 -39.8138 23 -39.7009 24 -39.6788 25 -39.6146 26 -39.6664 27 -39.6614 28 -42.6471 29 -42.1575 E-fermi : -4.9100 XC(G=0): -1.8550 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0.010 -0.008 0.005 -0.007 -0.034 -0.430 0.002 0.010 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 5.46929 5.46929 5.46929 Ewald 2179.30141 -112.24342 -123.44666 201.03500 -69.30293 34.73981 Hartree 2507.15859 601.87188 574.17963 114.02765 -54.35924 28.15331 E(xc) -230.39850 -231.14698 -231.09706 0.10138 -0.01077 0.10147 Local -5326.79331 -1145.01028 -1103.02612 -310.39255 124.38292 -58.51862 n-local 108.97937 106.76654 104.40588 1.79392 0.60710 0.55113 augment -20.30131 -20.01207 -20.95961 -0.00283 0.20779 -0.26534 Kinetic 775.57034 791.92134 791.40383 -7.15635 -1.26687 -5.14993 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.0141111 -2.3836992 -3.0708088 -0.5937773 0.2580070 -0.3881761 in kB -0.7522156 -1.7681059 -2.2777686 -0.4404336 0.1913764 -0.2879292 external PRESSURE = -1.5993634 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.740E+02 0.284E+02 -.187E+02 -.741E+02 -.274E+02 0.186E+02 -.922E-02 -.113E+01 0.155E+00 -.292E-03 0.145E-03 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-0.013937 0.041068 -0.023839 10.46547 5.77119 4.97728 0.171174 0.069477 0.031642 12.59583 6.72248 6.94044 0.052068 0.025150 0.029854 10.08514 5.38195 7.93780 -0.033296 -0.016766 0.048608 6.55661 7.08823 5.24754 -0.055036 0.227055 -0.201760 4.62647 8.01148 6.63348 -0.148014 0.080452 0.116660 6.39291 6.58667 7.64441 0.016208 -0.008901 0.041567 2.38345 7.00992 5.90867 -0.003411 0.018435 -0.007480 1.97981 4.87676 7.02246 -0.013539 -0.001884 0.006516 2.38191 4.93155 4.63729 -0.001791 -0.006877 -0.006846 6.08130 3.56763 5.14973 -0.006728 -0.009571 -0.004566 4.00975 2.85442 6.19565 -0.008521 -0.010252 0.007463 5.89300 3.60201 7.56658 0.014773 -0.005365 0.020000 6.24559 7.31668 4.35542 -0.093893 0.009152 0.139924 10.83101 7.01323 4.22352 0.014115 -0.027720 0.011533 11.08092 4.58422 4.32387 0.127405 -0.076217 -0.050408 13.26810 6.99569 5.63299 -0.000279 0.004420 -0.006409 13.47373 5.81690 7.74516 -0.001257 0.005732 -0.008024 12.46611 8.01208 7.68855 0.002597 -0.004904 -0.000030 8.83362 6.16715 8.16218 0.023029 -0.009668 -0.003815 10.93036 5.51173 9.16891 -0.001833 -0.002094 -0.006369 9.71768 3.94417 7.76240 0.005867 0.003241 0.002824 8.39875 4.61310 4.62919 0.091759 -0.109067 -0.028781 8.06916 6.17661 5.13282 0.074047 -0.000540 0.025462 ----------------------------------------------------------------------------------- total drift: 0.001111 -0.008257 -0.019686 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5117065038 eV energy without entropy= -134.5303439535 energy(sigma->0) = -134.51791899 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.196 0.006 3.171 2 0.969 2.200 0.006 3.175 3 0.960 2.258 0.013 3.231 4 0.683 0.977 0.265 1.925 5 0.693 0.988 0.166 1.847 6 0.693 0.992 0.163 1.848 7 0.679 0.989 0.245 1.913 8 0.690 0.993 0.171 1.854 9 0.690 0.987 0.170 1.847 10 1.243 2.957 0.010 4.210 11 0.153 0.001 0.000 0.153 12 0.152 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 0.151 18 0.150 0.001 0.000 0.150 19 0.153 0.006 0.000 0.159 20 0.151 0.001 0.000 0.152 21 0.153 0.001 0.000 0.153 22 0.150 0.001 0.000 0.151 23 0.150 0.001 0.000 0.151 24 0.150 0.001 0.000 0.151 25 0.151 0.001 0.000 0.151 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 0.166 29 0.154 0.005 0.000 0.159 -------------------------------------------------- tot 11.15 15.56 1.22 27.93 total amount of memory used by VASP MPI-rank0 411351. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3184. 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): 144.575 User time (sec): 143.383 System time (sec): 1.192 Elapsed time (sec): 144.735 Maximum memory used (kb): 1208452. Average memory used (kb): N/A Minor page faults: 163326 Major page faults: 0 Voluntary context switches: 2939