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 21:48:53 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 0.612 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 0.413- 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 0.425- 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) 0.268238870 0.475218550 0.522017150 0.764562430 0.478330330 0.548650430 0.612453840 0.435790990 0.415697820 0.337276420 0.590194150 0.541850830 0.153164360 0.485880990 0.497825930 0.313255830 0.340227930 0.526800140 0.725180870 0.461053400 0.412501610 0.867780080 0.539482180 0.576107740 0.700093820 0.427659200 0.659374930 0.410175970 0.609498380 0.439280000 0.278449000 0.689662510 0.555651470 0.396173460 0.571003630 0.639903390 0.128879710 0.606369980 0.495066730 0.102047780 0.428611490 0.587818400 0.128757250 0.433198670 0.389108080 0.375563910 0.319496860 0.431865140 0.237388720 0.260012400 0.519018050 0.362895740 0.322369270 0.633223210 0.386946960 0.631276430 0.367074910 0.750014570 0.563729080 0.349379590 0.766108040 0.361300150 0.357982020 0.912532660 0.562201100 0.466893450 0.926074640 0.464015700 0.642915140 0.858990140 0.646954430 0.638161830 0.616801330 0.493274870 0.677532830 0.756711120 0.438611160 0.761528510 0.675892040 0.307969940 0.644272850 0.587295260 0.364309630 0.383419340 0.564729120 0.495264970 0.425499070 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) 0.26823887 0.47521855 0.52201715 0.76456243 0.47833033 0.54865043 0.61245384 0.43579099 0.41569782 0.33727642 0.59019415 0.54185083 0.15316436 0.48588099 0.49782593 0.31325583 0.34022793 0.52680014 0.72518087 0.46105340 0.41250161 0.86778008 0.53948218 0.57610774 0.70009382 0.42765920 0.65937493 0.41017597 0.60949838 0.43928000 0.27844900 0.68966251 0.55565147 0.39617346 0.57100363 0.63990339 0.12887971 0.60636998 0.49506673 0.10204778 0.42861149 0.58781840 0.12875725 0.43319867 0.38910808 0.37556391 0.31949686 0.43186514 0.23738872 0.26001240 0.51901805 0.36289574 0.32236927 0.63322321 0.38694696 0.63127643 0.36707491 0.75001457 0.56372908 0.34937959 0.76610804 0.36130015 0.35798202 0.91253266 0.56220110 0.46689345 0.92607464 0.46401570 0.64291514 0.85899014 0.64695443 0.63816183 0.61680133 0.49327487 0.67753283 0.75671112 0.43861116 0.76152851 0.67589204 0.30796994 0.64427285 0.58729526 0.36430963 0.38341934 0.56472912 0.49526497 0.42549907 position of ions in cartesian coordinates (Angst): 4.02358305 5.70262260 6.26420580 11.46843645 5.73996396 6.58380516 9.18680760 5.22949188 4.98837384 5.05914630 7.08232980 6.50220996 2.29746540 5.83057188 5.97391116 4.69883745 4.08273516 6.32160168 10.87771305 5.53264080 4.95001932 13.01670120 6.47378616 6.91329288 10.50140730 5.13191040 7.91249916 6.15263955 7.31398056 5.27136000 4.17673500 8.27595012 6.66781764 5.94260190 6.85204356 7.67884068 1.93319565 7.27643976 5.94080076 1.53071670 5.14333788 7.05382080 1.93135875 5.19838404 4.66929696 5.63345865 3.83396232 5.18238168 3.56083080 3.12014880 6.22821660 5.44343610 3.86843124 7.59867852 5.80420440 7.57531716 4.40489892 11.25021855 6.76474896 4.19255508 11.49162060 4.33560180 4.29578424 13.68798990 6.74641320 5.60272140 13.89111960 5.56818840 7.71498168 12.88485210 7.76345316 7.65794196 9.25201995 5.91929844 8.13039396 11.35066680 5.26333392 9.13834212 10.13838060 3.69563928 7.73127420 8.80942890 4.37171556 4.60103208 8.47093680 5.94317964 5.10598884 -------------------------------------------------------------------------------------------------------- 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 4344 (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) : 0.4039485E+03 (-0.1591763E+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 = 1733.81204357 -Hartree energ DENC = -3247.32871516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49569278 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00174318 eigenvalues EBANDS = -342.69418606 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 403.94847350 eV energy without entropy = 403.95021668 energy(sigma->0) = 403.94905456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4172681E+03 (-0.3984169E+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 = 1733.81204357 -Hartree energ DENC = -3247.32871516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49569278 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00320410 eigenvalues EBANDS = -759.96723481 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -13.31962797 eV energy without entropy = -13.32283207 energy(sigma->0) = -13.32069600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1269534E+03 (-0.1263002E+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 = 1733.81204357 -Hartree energ DENC = -3247.32871516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49569278 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01395934 eigenvalues EBANDS = -886.93142119 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.27305911 eV energy without entropy = -140.28701845 energy(sigma->0) = -140.27771222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8726502E+01 (-0.8707466E+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 = 1733.81204357 -Hartree energ DENC = -3247.32871516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49569278 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01971767 eigenvalues EBANDS = -895.66368118 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.99956077 eV energy without entropy = -149.01927844 energy(sigma->0) = -149.00613333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2405573E+00 (-0.2404491E+00) number of electron 64.0000013 magnetization augmentation part 1.0309636 magnetization Broyden mixing: rms(total) = 0.24796E+01 rms(broyden)= 0.24784E+01 rms(prec ) = 0.27940E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.81204357 -Hartree energ DENC = -3247.32871516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.49569278 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.02007793 eigenvalues EBANDS = -895.90459874 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.24011807 eV energy without entropy = -149.26019600 energy(sigma->0) = -149.24681072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) : 0.1243177E+02 (-0.3771714E+01) number of electron 64.0000011 magnetization augmentation part 0.5847242 magnetization Broyden mixing: rms(total) = 0.13098E+01 rms(broyden)= 0.13096E+01 rms(prec ) = 0.14021E+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 = 1733.81204357 -Hartree energ DENC = -3361.18093939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.35956522 PAW double counting = 3166.05537385 -3067.35804335 entropy T*S EENTRO = 0.02718010 eigenvalues EBANDS = -776.16951767 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.80834624 eV energy without entropy = -136.83552634 energy(sigma->0) = -136.81740627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1450616E+01 (-0.4756831E+00) number of electron 64.0000011 magnetization augmentation part 0.4627514 magnetization Broyden mixing: rms(total) = 0.60134E+00 rms(broyden)= 0.60114E+00 rms(prec ) = 0.66361E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3250 1.2574 1.3926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.81204357 -Hartree energ DENC = -3405.25278342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.11029189 PAW double counting = 5302.11804911 -5203.90053559 entropy T*S EENTRO = 0.02442925 eigenvalues EBANDS = -733.91521656 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.35773032 eV energy without entropy = -135.38215957 energy(sigma->0) = -135.36587340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6288906E+00 (-0.9205628E-01) number of electron 64.0000012 magnetization augmentation part 0.4931079 magnetization Broyden mixing: rms(total) = 0.21053E+00 rms(broyden)= 0.21051E+00 rms(prec ) = 0.25090E+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 = 1733.81204357 -Hartree energ DENC = -3425.88423238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.97070512 PAW double counting = 6195.03358544 -6097.01515764 entropy T*S EENTRO = 0.02027474 eigenvalues EBANDS = -714.31205004 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.72883975 eV energy without entropy = -134.74911449 energy(sigma->0) = -134.73559800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1552479E+00 (-0.2966379E-01) number of electron 64.0000012 magnetization augmentation part 0.4992854 magnetization Broyden mixing: rms(total) = 0.59920E-01 rms(broyden)= 0.59875E-01 rms(prec ) = 0.95219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3729 2.2112 1.1565 1.1565 0.9675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.81204357 -Hartree energ DENC = -3447.24783329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.46722971 PAW double counting = 6658.03801320 -6560.15567253 entropy T*S EENTRO = 0.01779479 eigenvalues EBANDS = -694.15115878 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57359189 eV energy without entropy = -134.59138668 energy(sigma->0) = -134.57952349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1939672E-01 (-0.4963108E-02) number of electron 64.0000012 magnetization augmentation part 0.4933273 magnetization Broyden mixing: rms(total) = 0.40099E-01 rms(broyden)= 0.40080E-01 rms(prec ) = 0.68236E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4479 1.9733 1.9733 0.9531 1.1699 1.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.81204357 -Hartree energ DENC = -3454.25725707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.74301877 PAW double counting = 6656.66078969 -6558.77232779 entropy T*S EENTRO = 0.01683959 eigenvalues EBANDS = -687.40329337 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55419517 eV energy without entropy = -134.57103476 energy(sigma->0) = -134.55980837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.8726778E-02 (-0.9520901E-03) number of electron 64.0000012 magnetization augmentation part 0.4923660 magnetization Broyden mixing: rms(total) = 0.17639E-01 rms(broyden)= 0.17635E-01 rms(prec ) = 0.43296E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5474 2.4977 2.4977 1.0136 1.0136 1.1309 1.1309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.81204357 -Hartree energ DENC = -3459.61561652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.88646561 PAW double counting = 6618.81515647 -6520.89395128 entropy T*S EENTRO = 0.01827744 eigenvalues EBANDS = -682.21383513 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54546840 eV energy without entropy = -134.56374584 energy(sigma->0) = -134.55156088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.5455388E-02 (-0.8308485E-03) number of electron 64.0000012 magnetization augmentation part 0.4923338 magnetization Broyden mixing: rms(total) = 0.12726E-01 rms(broyden)= 0.12724E-01 rms(prec ) = 0.27518E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6169 2.9833 2.5982 0.9421 1.2197 1.2197 1.1776 1.1776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.81204357 -Hartree energ DENC = -3466.40370316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.10207279 PAW double counting = 6603.43922801 -6505.49958971 entropy T*S EENTRO = 0.01833068 eigenvalues EBANDS = -675.65438663 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54001301 eV energy without entropy = -134.55834369 energy(sigma->0) = -134.54612324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.4675760E-02 (-0.5964028E-03) number of electron 64.0000012 magnetization augmentation part 0.4920243 magnetization Broyden mixing: rms(total) = 0.10218E-01 rms(broyden)= 0.10215E-01 rms(prec ) = 0.17092E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6879 3.7023 2.3842 2.2070 1.1182 1.1182 0.9385 1.0175 1.0175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.81204357 -Hartree energ DENC = -3470.46620833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14798051 PAW double counting = 6574.07602972 -6476.12261648 entropy T*S EENTRO = 0.01706667 eigenvalues EBANDS = -671.65497586 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54468877 eV energy without entropy = -134.56175544 energy(sigma->0) = -134.55037766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.5706450E-02 (-0.2034518E-03) number of electron 64.0000012 magnetization augmentation part 0.4926736 magnetization Broyden mixing: rms(total) = 0.65264E-02 rms(broyden)= 0.65240E-02 rms(prec ) = 0.10385E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8057 4.7372 2.6350 2.2482 0.9669 0.9669 1.2407 1.2407 1.1076 1.1076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.81204357 -Hartree energ DENC = -3472.63195239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18575197 PAW double counting = 6581.27098955 -6483.31851712 entropy T*S EENTRO = 0.01734920 eigenvalues EBANDS = -669.53205143 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55039522 eV energy without entropy = -134.56774442 energy(sigma->0) = -134.55617828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5272342E-02 (-0.2049255E-03) number of electron 64.0000012 magnetization augmentation part 0.4931016 magnetization Broyden mixing: rms(total) = 0.52271E-02 rms(broyden)= 0.52227E-02 rms(prec ) = 0.74314E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8138 5.5830 2.5591 2.3051 1.2314 1.2314 1.1836 0.9687 0.9687 1.0535 1.0535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.81204357 -Hartree energ DENC = -3473.53202386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18266043 PAW double counting = 6580.78046636 -6482.82888638 entropy T*S EENTRO = 0.01818340 eigenvalues EBANDS = -668.63410251 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55566756 eV energy without entropy = -134.57385096 energy(sigma->0) = -134.56172869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2892122E-02 (-0.3665436E-04) number of electron 64.0000012 magnetization augmentation part 0.4928573 magnetization Broyden mixing: rms(total) = 0.32439E-02 rms(broyden)= 0.32431E-02 rms(prec ) = 0.49555E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9177 6.3227 2.9402 2.3342 1.9835 1.0764 1.0764 1.2367 1.2367 1.0431 0.9226 0.9226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.81204357 -Hartree energ DENC = -3473.69764575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17654963 PAW double counting = 6585.03675295 -6487.08524400 entropy T*S EENTRO = 0.01787698 eigenvalues EBANDS = -668.46488450 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55855968 eV energy without entropy = -134.57643666 energy(sigma->0) = -134.56451868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3849899E-02 (-0.5095201E-04) number of electron 64.0000012 magnetization augmentation part 0.4927790 magnetization Broyden mixing: rms(total) = 0.13525E-02 rms(broyden)= 0.13517E-02 rms(prec ) = 0.23956E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9888 7.1355 3.4562 2.4264 2.2876 1.0555 1.0555 1.1949 1.1949 1.1017 0.9406 1.0086 1.0086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.81204357 -Hartree energ DENC = -3473.81630346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16493921 PAW double counting = 6589.01834219 -6491.06733038 entropy T*S EENTRO = 0.01777119 eigenvalues EBANDS = -668.33786334 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56240958 eV energy without entropy = -134.58018077 energy(sigma->0) = -134.56833331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1369503E-02 (-0.1263668E-04) number of electron 64.0000012 magnetization augmentation part 0.4925221 magnetization Broyden mixing: rms(total) = 0.17403E-02 rms(broyden)= 0.17398E-02 rms(prec ) = 0.22820E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9901 7.5562 3.5583 2.3647 2.3647 1.1068 1.1068 1.2773 1.2773 1.2048 1.2048 0.9229 0.9636 0.9636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.81204357 -Hartree energ DENC = -3473.91038008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16487430 PAW double counting = 6589.14957453 -6491.19926568 entropy T*S EENTRO = 0.01774331 eigenvalues EBANDS = -668.24436046 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56377908 eV energy without entropy = -134.58152239 energy(sigma->0) = -134.56969352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.7018882E-03 (-0.7892021E-05) number of electron 64.0000012 magnetization augmentation part 0.4925045 magnetization Broyden mixing: rms(total) = 0.82898E-03 rms(broyden)= 0.82845E-03 rms(prec ) = 0.11885E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9794 7.8713 3.8292 2.4464 2.4464 1.1000 1.1000 1.3951 1.3951 1.2222 1.2222 0.9134 0.9134 0.9288 0.9288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.81204357 -Hartree energ DENC = -3473.91115197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16333462 PAW double counting = 6586.35568062 -6488.40529158 entropy T*S EENTRO = 0.01788075 eigenvalues EBANDS = -668.24296841 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56448097 eV energy without entropy = -134.58236172 energy(sigma->0) = -134.57044122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 416 total energy-change (2. order) :-0.3178271E-03 (-0.2076322E-05) number of electron 64.0000012 magnetization augmentation part 0.4925755 magnetization Broyden mixing: rms(total) = 0.69160E-03 rms(broyden)= 0.69142E-03 rms(prec ) = 0.90729E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0661 8.2424 4.6166 2.7843 2.5967 2.1398 1.1170 1.1170 1.2167 1.2167 1.0888 1.0888 0.9721 0.9091 0.9431 0.9431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.81204357 -Hartree energ DENC = -3473.90621597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16275583 PAW double counting = 6585.77129560 -6487.82061909 entropy T*S EENTRO = 0.01785878 eigenvalues EBANDS = -668.24790895 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56479880 eV energy without entropy = -134.58265758 energy(sigma->0) = -134.57075173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 368 total energy-change (2. order) :-0.2331842E-03 (-0.1827199E-05) number of electron 64.0000012 magnetization augmentation part 0.4926563 magnetization Broyden mixing: rms(total) = 0.45296E-03 rms(broyden)= 0.45274E-03 rms(prec ) = 0.55082E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0391 8.4686 4.9355 2.8474 2.4459 2.0709 1.1623 1.1623 1.2383 1.2383 1.1009 1.1009 1.0012 1.0012 1.0142 0.9079 0.9295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.81204357 -Hartree energ DENC = -3473.91228090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16322258 PAW double counting = 6585.28599884 -6487.33497246 entropy T*S EENTRO = 0.01783922 eigenvalues EBANDS = -668.24287427 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56503198 eV energy without entropy = -134.58287121 energy(sigma->0) = -134.57097839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.4262847E-04 (-0.3318462E-06) number of electron 64.0000012 magnetization augmentation part 0.4926441 magnetization Broyden mixing: rms(total) = 0.20504E-03 rms(broyden)= 0.20496E-03 rms(prec ) = 0.28468E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1126 8.7796 5.5948 3.1202 2.4915 2.0766 2.0766 1.1456 1.1456 1.1019 1.1019 1.2060 1.2060 1.0021 1.0021 1.0268 0.9186 0.9186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.81204357 -Hartree energ DENC = -3473.91885138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16346123 PAW double counting = 6585.85154036 -6487.90063728 entropy T*S EENTRO = 0.01781718 eigenvalues EBANDS = -668.23643972 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56507461 eV energy without entropy = -134.58289179 energy(sigma->0) = -134.57101367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 320 total energy-change (2. order) :-0.6328717E-04 (-0.5646034E-06) number of electron 64.0000012 magnetization augmentation part 0.4925989 magnetization Broyden mixing: rms(total) = 0.21124E-03 rms(broyden)= 0.21117E-03 rms(prec ) = 0.24398E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1252 8.9107 6.0557 3.3524 2.6295 2.3558 1.9808 1.1870 1.1870 1.1084 1.1084 1.2386 1.2386 1.0436 1.0436 1.0170 0.8932 0.9515 0.9515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.81204357 -Hartree energ DENC = -3473.92685370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16367167 PAW double counting = 6586.24069616 -6488.28986299 entropy T*S EENTRO = 0.01780437 eigenvalues EBANDS = -668.22862842 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56513790 eV energy without entropy = -134.58294227 energy(sigma->0) = -134.57107269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1224487E-04 (-0.1362566E-06) number of electron 64.0000012 magnetization augmentation part 0.4925922 magnetization Broyden mixing: rms(total) = 0.15927E-03 rms(broyden)= 0.15925E-03 rms(prec ) = 0.18133E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1323 8.9318 6.4240 3.5986 2.6784 2.4073 1.8242 1.4526 1.4526 1.1727 1.1727 1.1715 1.1715 1.1396 1.1396 1.0920 0.9415 0.9415 0.9231 0.8792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.81204357 -Hartree energ DENC = -3473.92278708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16344708 PAW double counting = 6586.22342288 -6488.27254221 entropy T*S EENTRO = 0.01781189 eigenvalues EBANDS = -668.23253771 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56515014 eV energy without entropy = -134.58296203 energy(sigma->0) = -134.57108744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6374920E-05 (-0.1236489E-06) number of electron 64.0000012 magnetization augmentation part 0.4925922 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1733.81204357 -Hartree energ DENC = -3473.91931042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16320515 PAW double counting = 6586.10864988 -6488.15772814 entropy T*S EENTRO = 0.01782589 eigenvalues EBANDS = -668.23583389 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56515652 eV energy without entropy = -134.58298241 energy(sigma->0) = -134.57109848 -------------------------------------------------------------------------------------------------------- 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 -72.3809 2 -71.9140 3 -72.1359 4 -93.2931 5 -92.9501 6 -93.0360 7 -92.7212 8 -92.6654 9 -92.5984 10 -80.1929 11 -40.1485 12 -40.0756 13 -40.1829 14 -40.0364 15 -40.0448 16 -40.1564 17 -40.2938 18 -40.1681 19 -44.5318 20 -39.6580 21 -39.6600 22 -39.9205 23 -39.8215 24 -39.7946 25 -39.7034 26 -39.7771 27 -39.7618 28 -42.8659 29 -42.6937 E-fermi : -5.0564 XC(G=0): -1.8724 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2.00000 3 -20.1337 2.00000 4 -19.5641 2.00000 5 -13.5584 2.00000 6 -13.0080 2.00000 7 -12.7334 2.00000 8 -12.6673 2.00000 9 -12.1883 2.00000 10 -11.3416 2.00000 11 -11.1804 2.00000 12 -10.7586 2.00000 13 -9.3693 2.00000 14 -9.2832 2.00000 15 -9.0844 2.00000 16 -8.8745 2.00000 17 -8.7376 2.00000 18 -8.3914 2.00000 19 -8.2074 2.00000 20 -8.0009 2.00000 21 -7.8217 2.00000 22 -7.6400 2.00000 23 -7.4240 2.00000 24 -7.3040 2.00000 25 -7.2526 2.00000 26 -7.2274 2.00000 27 -7.1503 2.00000 28 -6.9675 2.00000 29 -6.8936 2.00000 30 -5.8192 2.00000 31 -5.4319 2.02327 32 -5.2149 1.97631 33 -0.6082 -0.00000 34 -0.2388 -0.00000 35 0.0015 -0.00000 36 0.1544 -0.00000 37 0.2071 -0.00000 38 0.4223 0.00000 39 0.5007 0.00000 40 0.6025 0.00000 41 0.7159 0.00000 42 0.8166 0.00000 43 0.8668 0.00000 44 0.9395 0.00000 45 1.0095 0.00000 46 1.0189 0.00000 47 1.0706 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.793 16.560 0.000 -0.000 -0.000 0.001 0.000 -0.000 16.560 19.884 0.000 -0.000 -0.000 0.001 0.000 -0.000 0.000 0.000 -7.144 -0.002 -0.001 -9.866 -0.004 -0.001 -0.000 -0.000 -0.002 -7.095 -0.008 -0.004 -9.789 -0.013 -0.000 -0.000 -0.001 -0.008 -7.144 -0.001 -0.013 -9.865 0.001 0.001 -9.866 -0.004 -0.001 -12.968 -0.005 -0.002 0.000 0.000 -0.004 -9.789 -0.013 -0.005 -12.849 -0.020 -0.000 -0.000 -0.001 -0.013 -9.865 -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 -0.000 -0.006 -3.432 1.646 0.031 0.008 -0.010 -0.004 0.000 0.004 -0.023 0.031 2.359 0.013 0.022 -0.432 -0.008 -0.006 -0.004 0.008 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 -0.000 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 5.46929 5.46929 5.46929 Ewald 2168.24102 -212.91377 -221.51713 195.48133 -66.85490 16.17702 Hartree 2509.52861 496.29721 468.10508 104.03515 -51.33212 8.60479 E(xc) -230.18412 -230.83834 -230.76737 0.19968 -0.02060 0.12336 Local -5317.76923 -937.54071 -900.12016 -295.96374 118.59113 -19.72840 n-local 108.68720 106.63053 104.37060 1.30352 0.62288 0.24407 augment -20.32854 -20.07287 -20.90104 0.07934 0.22488 -0.26765 Kinetic 772.78074 789.64426 792.19423 -5.01904 -1.28266 -5.19210 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.5750308 -3.3243907 -3.1665062 0.1162481 -0.0513872 -0.0389075 in kB -2.6517747 -2.4658627 -2.3487520 0.0862269 -0.0381164 -0.0288596 external PRESSURE = -2.4887965 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 ----------------------------------------------------------------------------------------------- 0.488E+02 0.224E+02 -.182E+02 -.488E+02 -.210E+02 0.186E+02 0.350E-01 -.139E+01 -.411E+00 -.160E-03 0.776E-04 0.118E-05 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0.728E+01 0.445E+02 -.139E+02 -.804E+01 -.475E+02 0.136E+02 0.756E+00 0.295E+01 0.371E+00 0.546E-05 0.426E-05 0.347E-04 0.293E+02 0.722E+02 0.395E+02 -.320E+02 -.784E+02 -.423E+02 0.270E+01 0.619E+01 0.274E+01 -.368E-04 -.957E-04 -.630E-04 0.449E+02 -.458E+02 0.355E+01 -.501E+02 0.509E+02 -.267E+01 0.513E+01 -.508E+01 -.879E+00 -.325E-04 0.390E-04 -.149E-04 ----------------------------------------------------------------------------------------------- 0.302E+02 -.422E+01 0.147E+02 -.711E-14 0.568E-13 0.135E-12 -.302E+02 0.419E+01 -.147E+02 -.194E-02 0.463E-03 -.524E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.02358 5.70262 6.26421 0.034105 0.052968 -0.007839 11.46844 5.73996 6.58381 0.001705 0.006521 0.057353 9.18681 5.22949 4.98837 0.055667 0.045366 0.014486 5.05915 7.08233 6.50221 -0.076555 -0.035240 0.133843 2.29747 5.83057 5.97391 -0.000672 0.004805 -0.019710 4.69884 4.08274 6.32160 0.016794 -0.019839 0.019883 10.87771 5.53264 4.95002 -0.058747 -0.050676 -0.013734 13.01670 6.47379 6.91329 -0.029233 0.009482 -0.046812 10.50141 5.13191 7.91250 0.009073 0.026472 -0.041548 6.15264 7.31398 5.27136 0.102481 -0.032825 -0.018919 4.17674 8.27595 6.66782 0.026790 -0.030777 -0.007170 5.94260 6.85204 7.67884 -0.014814 0.001383 -0.030683 1.93320 7.27644 5.94080 0.000379 0.008473 -0.005601 1.53072 5.14334 7.05382 -0.002662 -0.003247 0.004025 1.93136 5.19838 4.66930 0.000009 0.002600 0.005618 5.63346 3.83396 5.18238 0.000768 -0.002525 -0.002697 3.56083 3.12015 6.22822 0.000882 -0.004322 0.005961 5.44344 3.86843 7.59868 -0.003691 0.002523 -0.014915 5.80420 7.57532 4.40490 -0.003267 0.015194 -0.063588 11.25022 6.76475 4.19256 0.005576 0.022236 -0.013568 11.49162 4.33560 4.29578 -0.016772 0.010308 0.000458 13.68799 6.74641 5.60272 -0.004662 -0.002716 0.019585 13.89112 5.56819 7.71498 0.001723 -0.019700 0.018067 12.88485 7.76345 7.65794 -0.003774 0.009814 0.008018 9.25202 5.91930 8.13039 -0.005662 0.001394 -0.002328 11.35067 5.26333 9.13834 0.007672 0.001878 0.008888 10.13838 3.69564 7.73127 0.000763 -0.016349 0.001492 8.80943 4.37172 4.60103 -0.034171 -0.022702 -0.015337 8.47094 5.94318 5.10599 -0.009704 0.019502 0.006771 ----------------------------------------------------------------------------------- total drift: -0.011437 -0.021012 -0.002893 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5651565187 eV energy without entropy= -134.5829824106 energy(sigma->0) = -134.57109848 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.251 0.013 3.220 4 0.680 0.969 0.262 1.912 5 0.693 0.988 0.167 1.848 6 0.692 0.993 0.165 1.850 7 0.678 0.982 0.240 1.900 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 4.199 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 0.159 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): 146.637 User time (sec): 145.474 System time (sec): 1.164 Elapsed time (sec): 146.852 Maximum memory used (kb): 1189104. Average memory used (kb): N/A Minor page faults: 160484 Major page faults: 0 Voluntary context switches: 3865