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 22:27:58 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- 12 1.49 11 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- 21 1.50 20 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 1.50 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 0.764- 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) 0.292152240 0.457327980 0.519922260 0.742369040 0.494892860 0.550742260 0.591035910 0.451361230 0.417682740 0.360183250 0.572637420 0.540828520 0.177037520 0.468092110 0.495624330 0.337343660 0.322234440 0.524799220 0.703309940 0.477046100 0.414342300 0.845425280 0.556185730 0.577950730 0.677789570 0.444323500 0.661111640 0.432460560 0.594359290 0.437369200 0.301914660 0.672263290 0.553943210 0.420198650 0.553265130 0.637664520 0.152938860 0.588708760 0.492792790 0.125906890 0.410859970 0.585706870 0.152828500 0.415359640 0.386998510 0.399423120 0.301608410 0.429600980 0.261364990 0.242196330 0.516964100 0.386987750 0.304548990 0.631131470 0.410060400 0.614205730 0.364133690 0.727748340 0.580237900 0.351446720 0.744614230 0.377704160 0.359655660 0.890091750 0.578912780 0.468877680 0.903793600 0.480606920 0.644868700 0.836611630 0.663566710 0.640264070 0.594473700 0.509781700 0.679606730 0.734247060 0.455177960 0.763511190 0.653446790 0.324539200 0.646375130 0.565672750 0.379955830 0.385191940 0.543003300 0.511008260 0.427313410 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) 0.29215224 0.45732798 0.51992226 0.74236904 0.49489286 0.55074226 0.59103591 0.45136123 0.41768274 0.36018325 0.57263742 0.54082852 0.17703752 0.46809211 0.49562433 0.33734366 0.32223444 0.52479922 0.70330994 0.47704610 0.41434230 0.84542528 0.55618573 0.57795073 0.67778957 0.44432350 0.66111164 0.43246056 0.59435929 0.43736920 0.30191466 0.67226329 0.55394321 0.42019865 0.55326513 0.63766452 0.15293886 0.58870876 0.49279279 0.12590689 0.41085997 0.58570687 0.15282850 0.41535964 0.38699851 0.39942312 0.30160841 0.42960098 0.26136499 0.24219633 0.51696410 0.38698775 0.30454899 0.63113147 0.41006040 0.61420573 0.36413369 0.72774834 0.58023790 0.35144672 0.74461423 0.37770416 0.35965566 0.89009175 0.57891278 0.46887768 0.90379360 0.48060692 0.64486870 0.83661163 0.66356671 0.64026407 0.59447370 0.50978170 0.67960673 0.73424706 0.45517796 0.76351119 0.65344679 0.32453920 0.64637513 0.56567275 0.37995583 0.38519194 0.54300330 0.51100826 0.42731341 position of ions in cartesian coordinates (Angst): 4.38228360 5.48793576 6.23906712 11.13553560 5.93871432 6.60890712 8.86553865 5.41633476 5.01219288 5.40274875 6.87164904 6.48994224 2.65556280 5.61710532 5.94749196 5.06015490 3.86681328 6.29759064 10.54964910 5.72455320 4.97210760 12.68137920 6.67422876 6.93540876 10.16684355 5.33188200 7.93333968 6.48690840 7.13231148 5.24843040 4.52871990 8.06715948 6.64731852 6.30297975 6.63918156 7.65197424 2.29408290 7.06450512 5.91351348 1.88860335 4.93031964 7.02848244 2.29242750 4.98431568 4.64398212 5.99134680 3.61930092 5.15521176 3.92047485 2.90635596 6.20356920 5.80481625 3.65458788 7.57357764 6.15090600 7.37046876 4.36960428 10.91622510 6.96285480 4.21736064 11.16921345 4.53244992 4.31586792 13.35137625 6.94695336 5.62653216 13.55690400 5.76728304 7.73842440 12.54917445 7.96280052 7.68316884 8.91710550 6.11738040 8.15528076 11.01370590 5.46213552 9.16213428 9.80170185 3.89447040 7.75650156 8.48509125 4.55946996 4.62230328 8.14504950 6.13209912 5.12776092 -------------------------------------------------------------------------------------------------------- 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 4335 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) : 0.4060463E+03 (-0.1590237E+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 = 1885.39234622 -Hartree energ DENC = -3398.27495089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.69041484 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.03516893 eigenvalues EBANDS = -341.39172768 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 406.04629510 eV energy without entropy = 406.08146403 energy(sigma->0) = 406.05801808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4184071E+03 (-0.3988553E+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 = 1885.39234622 -Hartree energ DENC = -3398.27495089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.69041484 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00474386 eigenvalues EBANDS = -759.83873561 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -12.36080004 eV energy without entropy = -12.36554391 energy(sigma->0) = -12.36238133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1283224E+03 (-0.1276352E+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 = 1885.39234622 -Hartree energ DENC = -3398.27495089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.69041484 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01400804 eigenvalues EBANDS = -888.17038806 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.68318831 eV energy without entropy = -140.69719636 energy(sigma->0) = -140.68785766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8292210E+01 (-0.8274431E+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 = 1885.39234622 -Hartree energ DENC = -3398.27495089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.69041484 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01901441 eigenvalues EBANDS = -896.46760396 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.97539784 eV energy without entropy = -148.99441225 energy(sigma->0) = -148.98173598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2225584E+00 (-0.2224466E+00) number of electron 63.9999912 magnetization augmentation part 1.0290909 magnetization Broyden mixing: rms(total) = 0.24768E+01 rms(broyden)= 0.24757E+01 rms(prec ) = 0.27901E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.39234622 -Hartree energ DENC = -3398.27495089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.69041484 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01926149 eigenvalues EBANDS = -896.69040945 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.19795625 eV energy without entropy = -149.21721774 energy(sigma->0) = -149.20437675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.1234108E+02 (-0.3689939E+01) number of electron 63.9999919 magnetization augmentation part 0.5882709 magnetization Broyden mixing: rms(total) = 0.13072E+01 rms(broyden)= 0.13070E+01 rms(prec ) = 0.14000E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2721 1.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.39234622 -Hartree energ DENC = -3511.33040064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.49069857 PAW double counting = 3166.46982818 -3067.77029546 entropy T*S EENTRO = 0.02191394 eigenvalues EBANDS = -777.77695867 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.85687644 eV energy without entropy = -136.87879038 energy(sigma->0) = -136.86418108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1470436E+01 (-0.4734500E+00) number of electron 63.9999920 magnetization augmentation part 0.4647281 magnetization Broyden mixing: rms(total) = 0.59909E+00 rms(broyden)= 0.59887E+00 rms(prec ) = 0.66167E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3295 1.2652 1.3938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.39234622 -Hartree energ DENC = -3555.88611850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.26563343 PAW double counting = 5314.37606900 -5216.16933012 entropy T*S EENTRO = 0.02048653 eigenvalues EBANDS = -735.03151794 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.38643995 eV energy without entropy = -135.40692648 energy(sigma->0) = -135.39326880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6311481E+00 (-0.9174002E-01) number of electron 63.9999920 magnetization augmentation part 0.4951663 magnetization Broyden mixing: rms(total) = 0.20552E+00 rms(broyden)= 0.20550E+00 rms(prec ) = 0.24715E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4878 2.2244 1.1195 1.1195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.39234622 -Hartree energ DENC = -3576.59212675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.11244264 PAW double counting = 6207.34797679 -6109.34199575 entropy T*S EENTRO = 0.01919885 eigenvalues EBANDS = -715.33912526 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.75529183 eV energy without entropy = -134.77449068 energy(sigma->0) = -134.76169144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.1600741E+00 (-0.2755146E-01) number of electron 63.9999921 magnetization augmentation part 0.5007943 magnetization Broyden mixing: rms(total) = 0.58060E-01 rms(broyden)= 0.58013E-01 rms(prec ) = 0.94906E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3962 2.2095 1.1754 1.1754 1.0247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.39234622 -Hartree energ DENC = -3598.36474218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.60964096 PAW double counting = 6660.52937996 -6562.65905350 entropy T*S EENTRO = 0.01894165 eigenvalues EBANDS = -694.76772230 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59521774 eV energy without entropy = -134.61415940 energy(sigma->0) = -134.60153163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.2194195E-01 (-0.5478262E-02) number of electron 63.9999921 magnetization augmentation part 0.4940334 magnetization Broyden mixing: rms(total) = 0.39775E-01 rms(broyden)= 0.39758E-01 rms(prec ) = 0.67385E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5263 2.1518 2.1518 0.9641 1.1820 1.1820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.39234622 -Hartree energ DENC = -3606.44301729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.91604354 PAW double counting = 6658.56927391 -6560.69093933 entropy T*S EENTRO = 0.01885878 eigenvalues EBANDS = -686.98183306 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57327580 eV energy without entropy = -134.59213457 energy(sigma->0) = -134.57956205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.9496201E-02 (-0.1039204E-02) number of electron 63.9999921 magnetization augmentation part 0.4940511 magnetization Broyden mixing: rms(total) = 0.16084E-01 rms(broyden)= 0.16080E-01 rms(prec ) = 0.40548E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5395 2.4849 2.4849 0.9921 0.9921 1.1414 1.1414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.39234622 -Hartree energ DENC = -3612.10716188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.05277238 PAW double counting = 6615.60419051 -6517.68925360 entropy T*S EENTRO = 0.01909951 eigenvalues EBANDS = -681.48176417 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56377959 eV energy without entropy = -134.58287910 energy(sigma->0) = -134.57014610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.4206541E-02 (-0.6738529E-03) number of electron 63.9999921 magnetization augmentation part 0.4945174 magnetization Broyden mixing: rms(total) = 0.13689E-01 rms(broyden)= 0.13687E-01 rms(prec ) = 0.28445E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6071 2.9627 2.5455 0.9412 1.1991 1.1991 1.2011 1.2011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.39234622 -Hartree energ DENC = -3617.58400308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.22365613 PAW double counting = 6611.13252586 -6513.20483148 entropy T*S EENTRO = 0.01911378 eigenvalues EBANDS = -676.18437191 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55957305 eV energy without entropy = -134.57868684 energy(sigma->0) = -134.56594431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.4702867E-02 (-0.6798690E-03) number of electron 63.9999921 magnetization augmentation part 0.4934645 magnetization Broyden mixing: rms(total) = 0.10574E-01 rms(broyden)= 0.10569E-01 rms(prec ) = 0.17793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7237 3.9339 2.4036 2.2607 1.1470 1.1470 0.9687 0.9646 0.9646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.39234622 -Hartree energ DENC = -3622.02174309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.29082319 PAW double counting = 6588.76619765 -6490.82556225 entropy T*S EENTRO = 0.01893918 eigenvalues EBANDS = -671.83126826 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56427592 eV energy without entropy = -134.58321510 energy(sigma->0) = -134.57058898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.5405936E-02 (-0.2849101E-03) number of electron 63.9999921 magnetization augmentation part 0.4942418 magnetization Broyden mixing: rms(total) = 0.76489E-02 rms(broyden)= 0.76447E-02 rms(prec ) = 0.11227E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6757 4.2043 2.4232 2.2493 1.1949 1.1949 0.9315 0.9486 0.9675 0.9675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.39234622 -Hartree energ DENC = -3624.28256815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.32376566 PAW double counting = 6588.37316343 -6490.43038867 entropy T*S EENTRO = 0.01907542 eigenvalues EBANDS = -669.61106720 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56968186 eV energy without entropy = -134.58875728 energy(sigma->0) = -134.57604033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.4048930E-02 (-0.1491363E-03) number of electron 63.9999921 magnetization augmentation part 0.4949564 magnetization Broyden mixing: rms(total) = 0.49633E-02 rms(broyden)= 0.49591E-02 rms(prec ) = 0.78142E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7201 4.9144 2.4421 2.2301 1.2199 1.2199 0.9749 1.0752 1.0752 1.0247 1.0247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.39234622 -Hartree energ DENC = -3624.61365175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.31476686 PAW double counting = 6588.02045057 -6490.07975482 entropy T*S EENTRO = 0.01909220 eigenvalues EBANDS = -669.27297149 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57373079 eV energy without entropy = -134.59282299 energy(sigma->0) = -134.58009485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.4262683E-02 (-0.4342596E-04) number of electron 63.9999921 magnetization augmentation part 0.4947305 magnetization Broyden mixing: rms(total) = 0.39604E-02 rms(broyden)= 0.39591E-02 rms(prec ) = 0.58677E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8043 5.7326 2.8304 2.2695 1.5414 1.2559 1.2559 1.1080 0.9245 0.9245 1.0021 1.0021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.39234622 -Hartree energ DENC = -3624.95495302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.30489348 PAW double counting = 6591.89882989 -6493.95861235 entropy T*S EENTRO = 0.01906415 eigenvalues EBANDS = -668.92555328 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57799347 eV energy without entropy = -134.59705762 energy(sigma->0) = -134.58434819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2600392E-02 (-0.1446439E-04) number of electron 63.9999921 magnetization augmentation part 0.4947491 magnetization Broyden mixing: rms(total) = 0.30055E-02 rms(broyden)= 0.30053E-02 rms(prec ) = 0.43663E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9137 6.8564 3.0396 2.1892 2.1892 1.0249 1.0249 1.2290 1.2290 0.9791 0.9791 1.1122 1.1122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.39234622 -Hartree energ DENC = -3625.14599244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.29864901 PAW double counting = 6593.17211418 -6495.23220732 entropy T*S EENTRO = 0.01908802 eigenvalues EBANDS = -668.73058296 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58059386 eV energy without entropy = -134.59968188 energy(sigma->0) = -134.58695653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.2458362E-02 (-0.4689911E-04) number of electron 63.9999921 magnetization augmentation part 0.4945263 magnetization Broyden mixing: rms(total) = 0.18056E-02 rms(broyden)= 0.18034E-02 rms(prec ) = 0.25385E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9029 7.0964 3.4467 2.3386 2.3386 1.1554 1.1554 1.1783 1.1783 1.0080 1.0080 1.0285 0.9304 0.8745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.39234622 -Hartree energ DENC = -3625.28806405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.29610265 PAW double counting = 6594.13122379 -6496.19118659 entropy T*S EENTRO = 0.01906431 eigenvalues EBANDS = -668.58853000 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58305222 eV energy without entropy = -134.60211654 energy(sigma->0) = -134.58940699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.8229610E-03 (-0.1161916E-04) number of electron 63.9999921 magnetization augmentation part 0.4943893 magnetization Broyden mixing: rms(total) = 0.15911E-02 rms(broyden)= 0.15902E-02 rms(prec ) = 0.19885E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8570 7.3481 3.4790 2.2929 2.2929 1.1594 1.1594 1.1831 1.1831 1.2383 0.9495 0.9495 1.0409 0.9228 0.7983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.39234622 -Hartree energ DENC = -3625.30190879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.29390644 PAW double counting = 6594.42536596 -6496.48630888 entropy T*S EENTRO = 0.01905386 eigenvalues EBANDS = -668.57232141 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58387518 eV energy without entropy = -134.60292904 energy(sigma->0) = -134.59022647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3716027E-03 (-0.3188804E-05) number of electron 63.9999921 magnetization augmentation part 0.4942458 magnetization Broyden mixing: rms(total) = 0.12411E-02 rms(broyden)= 0.12408E-02 rms(prec ) = 0.15792E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9894 8.0276 4.4505 2.7124 2.3590 2.0442 1.0583 1.0583 1.1893 1.1893 1.1812 0.9359 0.9359 0.9134 0.8927 0.8927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.39234622 -Hartree energ DENC = -3625.35190553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.29612057 PAW double counting = 6594.21668925 -6496.27787905 entropy T*S EENTRO = 0.01906110 eigenvalues EBANDS = -668.52467079 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58424679 eV energy without entropy = -134.60330788 energy(sigma->0) = -134.59060048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.5021390E-03 (-0.4793424E-05) number of electron 63.9999921 magnetization augmentation part 0.4944006 magnetization Broyden mixing: rms(total) = 0.45206E-03 rms(broyden)= 0.45162E-03 rms(prec ) = 0.60219E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9488 8.2566 4.6677 2.7021 2.3137 1.6535 1.5175 1.0460 1.0460 0.9559 0.9559 1.1321 1.1321 1.0390 1.0390 0.9422 0.7811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.39234622 -Hartree energ DENC = -3625.33389567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.29451913 PAW double counting = 6592.33977623 -6494.40033121 entropy T*S EENTRO = 0.01906967 eigenvalues EBANDS = -668.54222473 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58474892 eV energy without entropy = -134.60381860 energy(sigma->0) = -134.59110548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 352 total energy-change (2. order) :-0.6200668E-04 (-0.5451740E-06) number of electron 63.9999921 magnetization augmentation part 0.4944768 magnetization Broyden mixing: rms(total) = 0.33260E-03 rms(broyden)= 0.33237E-03 rms(prec ) = 0.45131E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9862 8.3985 5.1247 2.8283 2.4006 1.9061 1.9061 1.0340 1.0340 1.2117 1.2117 0.9587 0.9587 1.0660 0.9433 0.8909 0.9457 0.9457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.39234622 -Hartree energ DENC = -3625.32793806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.29420965 PAW double counting = 6592.70735302 -6494.76777040 entropy T*S EENTRO = 0.01906414 eigenvalues EBANDS = -668.54806693 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58481093 eV energy without entropy = -134.60387507 energy(sigma->0) = -134.59116564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 321 total energy-change (2. order) :-0.1015832E-03 (-0.5521406E-06) number of electron 63.9999921 magnetization augmentation part 0.4944940 magnetization Broyden mixing: rms(total) = 0.22156E-03 rms(broyden)= 0.22147E-03 rms(prec ) = 0.28165E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0547 8.7911 5.9417 3.2542 2.4510 2.1587 1.7007 1.7007 1.0290 1.0290 1.1498 1.1498 0.9617 0.9617 1.0186 1.0186 0.8999 0.8839 0.8839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.39234622 -Hartree energ DENC = -3625.32225130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.29398525 PAW double counting = 6593.11874400 -6495.17897962 entropy T*S EENTRO = 0.01905897 eigenvalues EBANDS = -668.55380747 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58491251 eV energy without entropy = -134.60397148 energy(sigma->0) = -134.59126550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3480367E-04 (-0.2531064E-06) number of electron 63.9999921 magnetization augmentation part 0.4944807 magnetization Broyden mixing: rms(total) = 0.14633E-03 rms(broyden)= 0.14632E-03 rms(prec ) = 0.17842E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0789 8.9598 6.1682 3.5971 2.6135 2.0057 1.7581 1.7581 1.6934 1.0367 1.0367 1.1812 1.1812 0.9635 0.9635 0.9252 0.9252 0.9753 0.8783 0.8783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.39234622 -Hartree energ DENC = -3625.33700640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.29463305 PAW double counting = 6593.35616965 -6495.41648763 entropy T*S EENTRO = 0.01906058 eigenvalues EBANDS = -668.53965422 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58494732 eV energy without entropy = -134.60400790 energy(sigma->0) = -134.59130085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1323234E-04 (-0.1606224E-06) number of electron 63.9999921 magnetization augmentation part 0.4944519 magnetization Broyden mixing: rms(total) = 0.91218E-04 rms(broyden)= 0.91116E-04 rms(prec ) = 0.10597E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0721 9.1033 6.2369 3.8890 2.6796 2.2012 1.7677 1.6991 1.6991 1.0394 1.0394 1.2335 1.2335 0.9612 0.9612 1.0034 1.0034 0.9524 0.9199 0.9098 0.9098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.39234622 -Hartree energ DENC = -3625.34411703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.29474627 PAW double counting = 6593.34390159 -6495.40438006 entropy T*S EENTRO = 0.01906351 eigenvalues EBANDS = -668.53251248 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58496055 eV energy without entropy = -134.60402406 energy(sigma->0) = -134.59131505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.3560880E-05 (-0.5229836E-07) number of electron 63.9999921 magnetization augmentation part 0.4944519 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1885.39234622 -Hartree energ DENC = -3625.34019986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.29452591 PAW double counting = 6593.34536359 -6495.40579772 entropy T*S EENTRO = 0.01906293 eigenvalues EBANDS = -668.53625662 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58496411 eV energy without entropy = -134.60402704 energy(sigma->0) = -134.59131842 -------------------------------------------------------------------------------------------------------- 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 -72.4800 2 -71.8181 3 -71.8938 4 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1.54970 0.61242 0.41911 augment -20.32700 -20.02776 -20.93136 0.03353 0.21174 -0.27667 Kinetic 773.93604 790.51801 791.47670 -6.13286 -1.37808 -5.19952 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.6297118 -3.1925031 -3.2364541 -0.2502058 0.0686227 -0.0996455 in kB -1.9505855 -2.3680353 -2.4006358 -0.1855898 0.0509008 -0.0739119 external PRESSURE = -2.2397522 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 ----------------------------------------------------------------------------------------------- 0.681E+02 0.263E+02 -.192E+02 -.681E+02 -.251E+02 0.194E+02 0.352E-01 -.113E+01 -.246E+00 -.137E-03 -.712E-04 0.627E-05 -.641E+02 -.107E+02 -.292E+02 0.633E+02 0.112E+02 0.279E+02 0.881E+00 -.485E+00 0.130E+01 0.679E-04 0.303E-04 0.168E-05 0.711E+01 0.497E+02 0.710E+02 -.161E+01 -.489E+02 -.642E+02 -.544E+01 -.774E+00 -.679E+01 0.904E-04 0.213E-04 -.671E-04 0.392E+02 -.949E+02 -.104E+03 -.400E+02 0.960E+02 0.106E+03 0.739E+00 -.112E+01 -.252E+01 0.199E-03 0.302E-03 -.113E-03 0.128E+03 -.265E+01 0.194E+02 -.130E+03 0.307E+01 -.198E+02 0.246E+01 -.404E+00 0.414E+00 -.378E-03 0.299E-04 -.307E-04 -.517E+01 0.142E+03 -.144E+02 0.573E+01 -.144E+03 0.146E+02 -.557E+00 0.213E+01 -.236E+00 0.423E-04 -.333E-03 0.296E-04 -.812E+02 0.129E+01 0.121E+03 0.806E+02 -.179E+01 -.123E+03 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----------------------------------------------------------------------------------- 4.38228 5.48794 6.23907 0.015133 0.035478 -0.000686 11.13554 5.93871 6.60891 0.010520 -0.006663 0.010021 8.86554 5.41633 5.01219 0.062372 -0.042061 -0.010334 5.40275 6.87165 6.48994 -0.022788 0.014639 0.047690 2.65556 5.61711 5.94749 -0.012825 0.014866 0.008860 5.06015 3.86681 6.29759 0.004296 -0.005010 0.017948 10.54965 5.72455 4.97211 -0.021871 -0.039661 -0.004333 12.68138 6.67423 6.93541 -0.008343 -0.000053 -0.001177 10.16684 5.33188 7.93334 0.016352 -0.001693 -0.014442 6.48691 7.13231 5.24843 -0.004984 0.042737 -0.028123 4.52872 8.06716 6.64732 -0.035466 -0.011828 0.037904 6.30298 6.63918 7.65197 -0.028785 0.012284 -0.034011 2.29408 7.06451 5.91351 0.003152 -0.010958 -0.007470 1.88860 4.93032 7.02848 -0.012281 0.002687 -0.001547 2.29243 4.98432 4.64398 -0.003933 -0.006481 -0.011093 5.99135 3.61930 5.15521 -0.007770 -0.000653 -0.002170 3.92047 2.90636 6.20357 0.000987 -0.003110 0.005373 5.80482 3.65459 7.57358 0.000153 0.000634 -0.011705 6.15091 7.37047 4.36960 -0.048751 0.022085 0.009205 10.91623 6.96285 4.21736 0.011118 -0.002115 -0.006164 11.16921 4.53245 4.31587 0.034156 0.006235 -0.002010 13.35138 6.94695 5.62653 0.003281 0.005899 -0.002692 13.55690 5.76728 7.73842 0.010705 -0.003714 0.002913 12.54917 7.96280 7.68317 0.001565 0.003174 0.003805 8.91711 6.11738 8.15528 -0.005357 0.004354 -0.002664 11.01371 5.46214 9.16213 0.003254 0.000668 0.002610 9.80170 3.89447 7.75650 0.001197 -0.005140 0.000257 8.48509 4.55947 4.62230 0.029945 -0.006616 -0.000245 8.14505 6.13210 5.12776 0.004968 -0.019984 -0.005718 ----------------------------------------------------------------------------------- total drift: 0.024979 0.006651 0.015197 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5849641117 eV energy without entropy= -134.6040270428 energy(sigma->0) = -134.59131842 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.968 2.195 0.006 3.169 2 0.969 2.198 0.006 3.174 3 0.958 2.252 0.013 3.223 4 0.681 0.970 0.260 1.911 5 0.693 0.988 0.166 1.847 6 0.693 0.992 0.164 1.848 7 0.679 0.984 0.241 1.904 8 0.690 0.992 0.170 1.853 9 0.690 0.987 0.169 1.846 10 1.244 2.949 0.010 4.203 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 0.154 0.006 0.000 0.160 20 0.151 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 27.88 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): 150.774 User time (sec): 149.554 System time (sec): 1.220 Elapsed time (sec): 150.929 Maximum memory used (kb): 1197036. Average memory used (kb): N/A Minor page faults: 169703 Major page faults: 0 Voluntary context switches: 2824