vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.26 22:20:04 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 0.292 0.457 0.520- 4 1.74 5 1.76 6 1.76 2 0.742 0.495 0.551- 8 1.74 9 1.75 7 1.75 3 0.591 0.451 0.418- 28 1.02 29 1.02 7 1.71 4 0.360 0.573 0.541- 11 1.49 12 1.49 10 1.67 1 1.74 5 0.177 0.468 0.496- 13 1.49 14 1.49 15 1.49 1 1.76 6 0.337 0.322 0.525- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.703 0.477 0.414- 20 1.49 21 1.50 3 1.71 2 1.75 8 0.845 0.556 0.578- 23 1.49 22 1.50 24 1.50 2 1.74 9 0.678 0.444 0.661- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.432 0.594 0.437- 19 0.97 4 1.67 11 0.302 0.672 0.554- 4 1.49 12 0.420 0.553 0.638- 4 1.49 13 0.153 0.589 0.493- 5 1.49 14 0.126 0.411 0.586- 5 1.49 15 0.153 0.415 0.387- 5 1.49 16 0.399 0.302 0.430- 6 1.49 17 0.261 0.242 0.517- 6 1.49 18 0.387 0.305 0.631- 6 1.49 19 0.410 0.614 0.364- 10 0.97 20 0.728 0.580 0.351- 7 1.49 21 0.745 0.378 0.360- 7 1.50 22 0.890 0.579 0.469- 8 1.50 23 0.904 0.481 0.645- 8 1.49 24 0.837 0.664 0.640- 8 1.50 25 0.594 0.510 0.680- 9 1.49 26 0.734 0.455 0.763- 9 1.50 27 0.653 0.325 0.646- 9 1.49 28 0.566 0.380 0.385- 3 1.02 29 0.543 0.511 0.427- 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) 0.292120580 0.457235570 0.519909260 0.742349610 0.494909340 0.550695780 0.591142230 0.451346320 0.417691870 0.360158170 0.572605610 0.540843260 0.177069170 0.468088740 0.495614530 0.337343570 0.322249170 0.524772610 0.703336500 0.477086130 0.414365230 0.845424400 0.556184300 0.577950160 0.677780730 0.444332850 0.661114950 0.432281410 0.594437240 0.437443100 0.301995220 0.672257800 0.553856570 0.420238310 0.553254230 0.637702910 0.152935080 0.588723850 0.492795380 0.125930310 0.410863760 0.585689550 0.152838840 0.415370880 0.387035580 0.399420440 0.301600810 0.429606550 0.261379030 0.242222330 0.516966160 0.386981610 0.304546980 0.631138290 0.410132180 0.614186630 0.364099780 0.727729200 0.580206340 0.351479510 0.744577750 0.377716070 0.359656470 0.890082110 0.578904960 0.468897640 0.903771580 0.480628370 0.644849280 0.836614390 0.663544310 0.640252350 0.594494960 0.509758180 0.679613920 0.734227990 0.455170880 0.763495670 0.653445680 0.324562780 0.646388250 0.565637780 0.379962500 0.385193550 0.542995110 0.511011400 0.427302400 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) 0.29212058 0.45723557 0.51990926 0.74234961 0.49490934 0.55069578 0.59114223 0.45134632 0.41769187 0.36015817 0.57260561 0.54084326 0.17706917 0.46808874 0.49561453 0.33734357 0.32224917 0.52477261 0.70333650 0.47708613 0.41436523 0.84542440 0.55618430 0.57795016 0.67778073 0.44433285 0.66111495 0.43228141 0.59443724 0.43744310 0.30199522 0.67225780 0.55385657 0.42023831 0.55325423 0.63770291 0.15293508 0.58872385 0.49279538 0.12593031 0.41086376 0.58568955 0.15283884 0.41537088 0.38703558 0.39942044 0.30160081 0.42960655 0.26137903 0.24222233 0.51696616 0.38698161 0.30454698 0.63113829 0.41013218 0.61418663 0.36409978 0.72772920 0.58020634 0.35147951 0.74457775 0.37771607 0.35965647 0.89008211 0.57890496 0.46889764 0.90377158 0.48062837 0.64484928 0.83661439 0.66354431 0.64025235 0.59449496 0.50975818 0.67961392 0.73422799 0.45517088 0.76349567 0.65344568 0.32456278 0.64638825 0.56563778 0.37996250 0.38519355 0.54299511 0.51101140 0.42730240 position of ions in cartesian coordinates (Angst): 4.38180870 5.48682684 6.23891112 11.13524415 5.93891208 6.60834936 8.86713345 5.41615584 5.01230244 5.40237255 6.87126732 6.49011912 2.65603755 5.61706488 5.94737436 5.06015355 3.86699004 6.29727132 10.55004750 5.72503356 4.97238276 12.68136600 6.67421160 6.93540192 10.16671095 5.33199420 7.93337940 6.48422115 7.13324688 5.24931720 4.52992830 8.06709360 6.64627884 6.30357465 6.63905076 7.65243492 2.29402620 7.06468620 5.91354456 1.88895465 4.93036512 7.02827460 2.29258260 4.98445056 4.64442696 5.99130660 3.61920972 5.15527860 3.92068545 2.90666796 6.20359392 5.80472415 3.65456376 7.57365948 6.15198270 7.37023956 4.36919736 10.91593800 6.96247608 4.21775412 11.16866625 4.53259284 4.31587764 13.35123165 6.94685952 5.62677168 13.55657370 5.76754044 7.73819136 12.54921585 7.96253172 7.68302820 8.91742440 6.11709816 8.15536704 11.01341985 5.46205056 9.16194804 9.80168520 3.89475336 7.75665900 8.48456670 4.55955000 4.62232260 8.14492665 6.13213680 5.12762880 -------------------------------------------------------------------------------------------------------- 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 411360. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3193. 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 2432 Maximum index for augmentation-charges 4333 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) : 0.4061379E+03 (-0.1590306E+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 = 1885.81116673 -Hartree energ DENC = -3398.54371878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.69813344 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.03525586 eigenvalues EBANDS = -341.45777366 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 406.13793340 eV energy without entropy = 406.17318926 energy(sigma->0) = 406.14968536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4184836E+03 (-0.3989268E+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 = 1885.81116673 -Hartree energ DENC = -3398.54371878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.69813344 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00464580 eigenvalues EBANDS = -759.98126877 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -12.34566004 eV energy without entropy = -12.35030584 energy(sigma->0) = -12.34720864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1283447E+03 (-0.1276578E+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 = 1885.81116673 -Hartree energ DENC = -3398.54371878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.69813344 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01405304 eigenvalues EBANDS = -888.33537884 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.69036287 eV energy without entropy = -140.70441591 energy(sigma->0) = -140.69504722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8291139E+01 (-0.8273420E+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 = 1885.81116673 -Hartree energ DENC = -3398.54371878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.69813344 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01913200 eigenvalues EBANDS = -896.63159679 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.98150186 eV energy without entropy = -149.00063386 energy(sigma->0) = -148.98787920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2224273E+00 (-0.2223164E+00) number of electron 63.9999906 magnetization augmentation part 1.0292901 magnetization Broyden mixing: rms(total) = 0.24780E+01 rms(broyden)= 0.24769E+01 rms(prec ) = 0.27912E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.81116673 -Hartree energ DENC = -3398.54371878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.69813344 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01938100 eigenvalues EBANDS = -896.85427311 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.20392918 eV energy without entropy = -149.22331018 energy(sigma->0) = -149.21038952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.1234528E+02 (-0.3690581E+01) number of electron 63.9999915 magnetization augmentation part 0.5886818 magnetization Broyden mixing: rms(total) = 0.13080E+01 rms(broyden)= 0.13077E+01 rms(prec ) = 0.14007E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2726 1.2726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.81116673 -Hartree energ DENC = -3511.63078477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.50031938 PAW double counting = 3168.64018866 -3069.94237630 entropy T*S EENTRO = 0.02189011 eigenvalues EBANDS = -777.90504488 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.85864965 eV energy without entropy = -136.88053975 energy(sigma->0) = -136.86594635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1472693E+01 (-0.4735572E+00) number of electron 63.9999915 magnetization augmentation part 0.4650591 magnetization Broyden mixing: rms(total) = 0.59906E+00 rms(broyden)= 0.59885E+00 rms(prec ) = 0.66164E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3297 1.2647 1.3947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.81116673 -Hartree energ DENC = -3556.23487256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.27903252 PAW double counting = 5320.53600179 -5222.33228834 entropy T*S EENTRO = 0.02052524 eigenvalues EBANDS = -735.11151390 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.38595709 eV energy without entropy = -135.40648233 energy(sigma->0) = -135.39279883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6311585E+00 (-0.9169981E-01) number of electron 63.9999915 magnetization augmentation part 0.4955615 magnetization Broyden mixing: rms(total) = 0.20559E+00 rms(broyden)= 0.20557E+00 rms(prec ) = 0.24721E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4880 2.2252 1.1194 1.1194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.81116673 -Hartree energ DENC = -3576.94119578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.12583824 PAW double counting = 6214.72423529 -6116.72151652 entropy T*S EENTRO = 0.01920481 eigenvalues EBANDS = -715.41852283 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.75479864 eV energy without entropy = -134.77400344 energy(sigma->0) = -134.76120024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.1600766E+00 (-0.2761765E-01) number of electron 63.9999916 magnetization augmentation part 0.5011513 magnetization Broyden mixing: rms(total) = 0.58121E-01 rms(broyden)= 0.58074E-01 rms(prec ) = 0.94943E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3952 2.2093 1.1746 1.1746 1.0223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.81116673 -Hartree energ DENC = -3598.71580376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.62356205 PAW double counting = 6669.57731269 -6571.71044362 entropy T*S EENTRO = 0.01894413 eigenvalues EBANDS = -694.84545167 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59472201 eV energy without entropy = -134.61366613 energy(sigma->0) = -134.60103672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.2182240E-01 (-0.5450389E-02) number of electron 63.9999916 magnetization augmentation part 0.4944356 magnetization Broyden mixing: rms(total) = 0.39813E-01 rms(broyden)= 0.39796E-01 rms(prec ) = 0.67463E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5245 2.1462 2.1462 0.9647 1.1826 1.1826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.81116673 -Hartree energ DENC = -3606.75025659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.92758909 PAW double counting = 6667.03307893 -6569.15808057 entropy T*S EENTRO = 0.01885133 eigenvalues EBANDS = -687.10123997 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57289961 eV energy without entropy = -134.59175094 energy(sigma->0) = -134.57918338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.9530865E-02 (-0.1039669E-02) number of electron 63.9999916 magnetization augmentation part 0.4944111 magnetization Broyden mixing: rms(total) = 0.16118E-01 rms(broyden)= 0.16114E-01 rms(prec ) = 0.40639E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5390 2.4853 2.4853 0.9910 0.9910 1.1408 1.1408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.81116673 -Hartree energ DENC = -3612.42322048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.06546811 PAW double counting = 6624.64303474 -6526.73172529 entropy T*S EENTRO = 0.01910252 eigenvalues EBANDS = -681.59318648 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56336874 eV energy without entropy = -134.58247126 energy(sigma->0) = -134.56973625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.4251460E-02 (-0.6742534E-03) number of electron 63.9999916 magnetization augmentation part 0.4948531 magnetization Broyden mixing: rms(total) = 0.13774E-01 rms(broyden)= 0.13772E-01 rms(prec ) = 0.28512E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6091 2.9570 2.5583 0.9421 1.2004 1.2004 1.2026 1.2026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.81116673 -Hartree energ DENC = -3617.92091888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.23661520 PAW double counting = 6619.76621153 -6521.84193407 entropy T*S EENTRO = 0.01911687 eigenvalues EBANDS = -676.27536610 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55911728 eV energy without entropy = -134.57823415 energy(sigma->0) = -134.56548957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4753802E-02 (-0.7053942E-03) number of electron 63.9999916 magnetization augmentation part 0.4937992 magnetization Broyden mixing: rms(total) = 0.10803E-01 rms(broyden)= 0.10798E-01 rms(prec ) = 0.17925E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7127 3.8848 2.4016 2.2301 1.1505 1.1505 0.9708 0.9567 0.9567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.81116673 -Hartree energ DENC = -3622.39832231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.30418713 PAW double counting = 6596.50580017 -6498.56845401 entropy T*S EENTRO = 0.01893401 eigenvalues EBANDS = -671.88317423 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56387108 eV energy without entropy = -134.58280509 energy(sigma->0) = -134.57018242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.5241495E-02 (-0.2815839E-03) number of electron 63.9999916 magnetization augmentation part 0.4946081 magnetization Broyden mixing: rms(total) = 0.78925E-02 rms(broyden)= 0.78884E-02 rms(prec ) = 0.11517E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6670 4.1494 2.4295 2.2137 1.1983 1.1983 0.9448 0.9448 0.9621 0.9621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.81116673 -Hartree energ DENC = -3624.57283408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.33654297 PAW double counting = 6596.60891244 -6498.66958095 entropy T*S EENTRO = 0.01907341 eigenvalues EBANDS = -669.74838453 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56911258 eV energy without entropy = -134.58818599 energy(sigma->0) = -134.57547038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.4126926E-02 (-0.1548152E-03) number of electron 63.9999916 magnetization augmentation part 0.4952845 magnetization Broyden mixing: rms(total) = 0.49777E-02 rms(broyden)= 0.49733E-02 rms(prec ) = 0.78613E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7120 4.8460 2.4353 2.2112 1.2242 1.2242 1.0608 1.0608 0.9973 1.0301 1.0301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.81116673 -Hartree energ DENC = -3624.92959734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.32768545 PAW double counting = 6596.37952958 -6498.44231303 entropy T*S EENTRO = 0.01909168 eigenvalues EBANDS = -669.38479401 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57323950 eV energy without entropy = -134.59233119 energy(sigma->0) = -134.57960340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.4273672E-02 (-0.4357975E-04) number of electron 63.9999916 magnetization augmentation part 0.4950915 magnetization Broyden mixing: rms(total) = 0.41165E-02 rms(broyden)= 0.41153E-02 rms(prec ) = 0.60261E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8015 5.7101 2.8266 2.2671 1.5421 1.2599 1.2599 1.0061 1.0061 1.1061 0.9165 0.9165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.81116673 -Hartree energ DENC = -3625.28299453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.31806853 PAW double counting = 6600.54876491 -6502.61199203 entropy T*S EENTRO = 0.01906704 eigenvalues EBANDS = -669.02558524 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57751318 eV energy without entropy = -134.59658021 energy(sigma->0) = -134.58386885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2587827E-02 (-0.1415068E-04) number of electron 63.9999916 magnetization augmentation part 0.4951295 magnetization Broyden mixing: rms(total) = 0.30906E-02 rms(broyden)= 0.30904E-02 rms(prec ) = 0.44602E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9095 6.8264 3.0376 2.2019 2.2019 1.0406 1.0406 1.2235 1.2235 0.9745 0.9745 1.0848 1.0848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.81116673 -Hartree energ DENC = -3625.48599208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.31198373 PAW double counting = 6601.75973220 -6503.82313726 entropy T*S EENTRO = 0.01908910 eigenvalues EBANDS = -668.81893486 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58010100 eV energy without entropy = -134.59919010 energy(sigma->0) = -134.58646404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.2462723E-02 (-0.4819110E-04) number of electron 63.9999916 magnetization augmentation part 0.4948671 magnetization Broyden mixing: rms(total) = 0.18232E-02 rms(broyden)= 0.18208E-02 rms(prec ) = 0.25677E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8958 7.0797 3.4108 2.3237 2.3237 1.1575 1.1575 1.1791 1.1791 1.0049 1.0049 1.0267 0.9360 0.8620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.81116673 -Hartree energ DENC = -3625.63370061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.30952715 PAW double counting = 6602.82381774 -6504.88716009 entropy T*S EENTRO = 0.01906258 eigenvalues EBANDS = -668.67126866 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58256373 eV energy without entropy = -134.60162630 energy(sigma->0) = -134.58891792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.8243819E-03 (-0.1131394E-04) number of electron 63.9999916 magnetization augmentation part 0.4947455 magnetization Broyden mixing: rms(total) = 0.15382E-02 rms(broyden)= 0.15374E-02 rms(prec ) = 0.19519E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8548 7.3181 3.4313 2.3186 2.2048 1.1521 1.1521 1.3262 1.2057 1.2057 0.9443 0.9443 1.0322 0.9181 0.8134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.81116673 -Hartree energ DENC = -3625.64706096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.30727990 PAW double counting = 6602.96453350 -6505.02884230 entropy T*S EENTRO = 0.01905640 eigenvalues EBANDS = -668.65551280 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58338811 eV energy without entropy = -134.60244450 energy(sigma->0) = -134.58974024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.4241920E-03 (-0.3207597E-05) number of electron 63.9999916 magnetization augmentation part 0.4946179 magnetization Broyden mixing: rms(total) = 0.11175E-02 rms(broyden)= 0.11172E-02 rms(prec ) = 0.14626E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9972 8.0715 4.4884 2.7221 2.3305 2.0613 1.0774 1.0774 1.1847 1.1847 1.1832 0.9400 0.9400 0.9085 0.8944 0.8944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.81116673 -Hartree energ DENC = -3625.70108065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.30961038 PAW double counting = 6602.68657570 -6504.75114195 entropy T*S EENTRO = 0.01906297 eigenvalues EBANDS = -668.60399691 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58381230 eV energy without entropy = -134.60287527 energy(sigma->0) = -134.59016662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.4967915E-03 (-0.4500746E-05) number of electron 63.9999916 magnetization augmentation part 0.4947576 magnetization Broyden mixing: rms(total) = 0.43164E-03 rms(broyden)= 0.43129E-03 rms(prec ) = 0.58584E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9629 8.2774 4.6805 2.7350 2.2845 1.7330 1.0820 1.0820 1.4494 0.9608 0.9608 1.1473 1.1473 1.0535 1.0535 0.9516 0.8081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.81116673 -Hartree energ DENC = -3625.67895982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.30769355 PAW double counting = 6600.99503190 -6503.05901688 entropy T*S EENTRO = 0.01906923 eigenvalues EBANDS = -668.62528523 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58430909 eV energy without entropy = -134.60337832 energy(sigma->0) = -134.59066550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.7803672E-04 (-0.6263553E-06) number of electron 63.9999916 magnetization augmentation part 0.4948425 magnetization Broyden mixing: rms(total) = 0.31910E-03 rms(broyden)= 0.31888E-03 rms(prec ) = 0.42995E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0166 8.4396 5.2661 2.8163 2.4265 2.0428 2.0428 1.0713 1.0713 1.1771 1.1771 0.9599 0.9599 1.1304 0.9123 0.9123 0.9385 0.9385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.81116673 -Hartree energ DENC = -3625.67261984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.30740413 PAW double counting = 6601.40618529 -6503.46996557 entropy T*S EENTRO = 0.01906277 eigenvalues EBANDS = -668.63161207 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58438713 eV energy without entropy = -134.60344990 energy(sigma->0) = -134.59074139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 321 total energy-change (2. order) :-0.9446378E-04 (-0.5414600E-06) number of electron 63.9999916 magnetization augmentation part 0.4948519 magnetization Broyden mixing: rms(total) = 0.20544E-03 rms(broyden)= 0.20537E-03 rms(prec ) = 0.25999E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0673 8.8177 5.9198 3.2694 2.4484 1.9578 1.9578 1.6401 1.0689 1.0689 1.1681 1.1681 0.9657 0.9657 1.0549 1.0549 0.8998 0.8931 0.8931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.81116673 -Hartree energ DENC = -3625.66997155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.30727707 PAW double counting = 6601.78865006 -6503.85233206 entropy T*S EENTRO = 0.01905850 eigenvalues EBANDS = -668.63432178 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58448159 eV energy without entropy = -134.60354009 energy(sigma->0) = -134.59083442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2883982E-04 (-0.2356235E-06) number of electron 63.9999916 magnetization augmentation part 0.4948320 magnetization Broyden mixing: rms(total) = 0.91307E-04 rms(broyden)= 0.91239E-04 rms(prec ) = 0.11853E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0875 8.9691 6.0523 3.5987 2.6461 1.9423 1.9423 1.9640 1.5280 1.0736 1.0736 1.1768 1.1768 0.9639 0.9639 0.9372 0.9372 0.9704 0.8728 0.8728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.81116673 -Hartree energ DENC = -3625.68402748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.30790565 PAW double counting = 6601.92085490 -6503.98462424 entropy T*S EENTRO = 0.01906155 eigenvalues EBANDS = -668.62083897 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58451043 eV energy without entropy = -134.60357198 energy(sigma->0) = -134.59086428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 328 total energy-change (2. order) :-0.1187716E-04 (-0.1206609E-06) number of electron 63.9999916 magnetization augmentation part 0.4948172 magnetization Broyden mixing: rms(total) = 0.81515E-04 rms(broyden)= 0.81453E-04 rms(prec ) = 0.96306E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1147 9.0939 6.3815 3.9231 2.7479 2.2902 2.2902 1.6483 1.6483 1.0723 1.0723 1.2059 1.2059 0.9656 0.9656 1.0286 1.0286 0.9939 0.9297 0.9009 0.9009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.81116673 -Hartree energ DENC = -3625.68672240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.30783213 PAW double counting = 6601.88494926 -6503.94879113 entropy T*S EENTRO = 0.01906405 eigenvalues EBANDS = -668.61801237 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58452231 eV energy without entropy = -134.60358636 energy(sigma->0) = -134.59087699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 328 total energy-change (2. order) :-0.3906756E-05 (-0.4263951E-07) number of electron 63.9999916 magnetization augmentation part 0.4948172 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.81116673 -Hartree energ DENC = -3625.68535167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.30773586 PAW double counting = 6601.98390384 -6504.04773105 entropy T*S EENTRO = 0.01906238 eigenvalues EBANDS = -668.61930374 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58452622 eV energy without entropy = -134.60358859 energy(sigma->0) = -134.59088034 -------------------------------------------------------------------------------------------------------- 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 -72.4801 2 -71.8184 3 -71.8954 4 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1.52995 0.60881 0.41438 augment -20.32032 -20.02549 -20.93520 0.03166 0.21191 -0.27314 Kinetic 774.06393 790.62423 791.46544 -6.18158 -1.36548 -5.17319 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5227294 -3.1692965 -3.1559225 -0.2471241 0.0576883 -0.1339275 in kB -1.8712314 -2.3508218 -2.3409016 -0.1833040 0.0427902 -0.0993406 external PRESSURE = -2.1876516 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 ----------------------------------------------------------------------------------------------- 0.680E+02 0.263E+02 -.192E+02 -.680E+02 -.251E+02 0.194E+02 0.404E-01 -.111E+01 -.242E+00 -.147E-03 -.628E-06 -.143E-04 -.642E+02 -.107E+02 -.293E+02 0.633E+02 0.112E+02 0.281E+02 0.891E+00 -.485E+00 0.131E+01 0.127E-03 0.493E-04 0.361E-04 0.738E+01 0.496E+02 0.710E+02 -.190E+01 -.489E+02 -.642E+02 -.550E+01 -.754E+00 -.680E+01 -.188E-04 -.680E-04 -.146E-03 0.393E+02 -.945E+02 -.104E+03 -.401E+02 0.957E+02 0.107E+03 0.712E+00 -.119E+01 -.244E+01 0.738E-04 0.231E-03 -.103E-03 0.128E+03 -.274E+01 0.194E+02 -.130E+03 0.314E+01 -.198E+02 0.243E+01 -.379E+00 0.419E+00 -.282E-03 0.320E-04 -.289E-04 -.531E+01 0.142E+03 -.144E+02 0.585E+01 -.144E+03 0.146E+02 -.531E+00 0.211E+01 -.225E+00 -.592E-06 -.255E-03 0.211E-04 -.812E+02 0.122E+01 0.121E+03 0.807E+02 -.173E+01 -.124E+03 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----------------------------------------------------------------------------------- 4.38181 5.48683 6.23891 0.035579 0.068816 0.004811 11.13524 5.93891 6.60835 0.020317 -0.003448 0.038183 8.86713 5.41616 5.01230 -0.034777 -0.026267 -0.014831 5.40237 6.87127 6.49012 -0.038631 -0.000747 0.071304 2.65604 5.61706 5.94737 -0.032064 0.019836 0.013667 5.06015 3.86699 6.29727 0.009432 -0.022175 0.029823 10.55005 5.72503 4.97238 -0.007711 -0.055527 -0.018563 12.68137 6.67421 6.93540 -0.017101 -0.000857 -0.005182 10.16671 5.33199 7.93338 0.024534 -0.003552 -0.025297 6.48422 7.13325 5.24932 0.043784 0.035733 -0.045810 4.52993 8.06709 6.64628 -0.049199 -0.005182 0.046061 6.30357 6.63905 7.65243 -0.038342 0.012061 -0.043829 2.29403 7.06469 5.91354 0.006454 -0.016020 -0.007438 1.88895 4.93037 7.02827 -0.013946 0.002529 -0.000585 2.29258 4.98445 4.64443 -0.006078 -0.009357 -0.018989 5.99131 3.61921 5.15528 -0.004392 -0.000686 -0.006131 3.92069 2.90667 6.20359 -0.001701 -0.008040 0.004200 5.80472 3.65456 7.57366 -0.001298 0.001717 -0.016404 6.15198 7.37024 4.36920 -0.060811 0.026022 -0.000682 10.91594 6.96248 4.21775 0.015852 0.011131 -0.013769 11.16867 4.53259 4.31588 0.038367 0.006611 -0.002496 13.35123 6.94686 5.62677 0.005697 0.006887 -0.006748 13.55657 5.76754 7.73819 0.014360 -0.009065 0.007036 12.54922 7.96253 7.68303 0.000663 0.007126 0.006303 8.91742 6.11710 8.15537 -0.013180 0.009834 -0.001540 11.01342 5.46205 9.16195 0.006805 0.001890 0.005592 9.80169 3.89475 7.75666 0.000548 -0.008465 -0.000347 8.48457 4.55955 4.62232 0.049582 0.010502 0.008607 8.14493 6.13214 5.12763 0.047258 -0.051307 -0.006945 ----------------------------------------------------------------------------------- total drift: 0.025986 0.008282 0.013950 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5845262153 eV energy without entropy= -134.6035885918 energy(sigma->0) = -134.59088034 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.968 2.195 0.006 3.170 2 0.969 2.199 0.006 3.174 3 0.958 2.251 0.013 3.222 4 0.681 0.970 0.261 1.912 5 0.693 0.988 0.167 1.848 6 0.693 0.992 0.164 1.849 7 0.679 0.985 0.242 1.905 8 0.690 0.993 0.170 1.853 9 0.690 0.987 0.169 1.846 10 1.244 2.950 0.010 4.204 11 0.152 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 0.154 0.006 0.000 0.160 20 0.152 0.001 0.000 0.152 21 0.152 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 0.151 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 0.165 29 0.155 0.004 0.000 0.160 -------------------------------------------------- tot 11.14 15.53 1.21 27.89 total amount of memory used by VASP MPI-rank0 411360. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3193. 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): 149.322 User time (sec): 148.094 System time (sec): 1.228 Elapsed time (sec): 149.495 Maximum memory used (kb): 1202628. Average memory used (kb): N/A Minor page faults: 165860 Major page faults: 0 Voluntary context switches: 3674