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 2024.09.30 02:38:18 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 = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 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 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 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 = 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 = 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 = 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 O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (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 H 15Jun2001 : energy of atom 3 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 0.471 0.222 0.490- 6 1.64 5 1.65 2 0.570 0.460 0.403- 8 1.65 6 1.65 3 0.325 0.350 0.679- 7 1.65 5 1.65 4 0.373 0.580 0.544- 8 1.65 7 1.65 5 0.331 0.221 0.577- 9 1.48 10 1.49 1 1.65 3 1.65 6 0.606 0.305 0.446- 11 1.49 12 1.50 1 1.64 2 1.65 7 0.301 0.513 0.675- 13 1.49 14 1.49 4 1.65 3 1.65 8 0.509 0.604 0.453- 16 1.48 17 1.49 2 1.65 4 1.65 9 0.328 0.098 0.660- 5 1.48 10 0.216 0.226 0.482- 5 1.49 11 0.662 0.236 0.327- 6 1.49 12 0.702 0.310 0.561- 6 1.50 13 0.155 0.542 0.664- 7 1.49 14 0.359 0.569 0.800- 7 1.49 15 0.331 0.865 0.431- 18 0.75 16 0.471 0.678 0.331- 8 1.48 17 0.609 0.678 0.535- 8 1.49 18 0.291 0.817 0.472- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.471063250 0.221529170 0.490393540 0.570327340 0.459677280 0.403318570 0.324589100 0.349863000 0.679204320 0.373451020 0.579968510 0.543907500 0.331172200 0.220534750 0.577000220 0.605647050 0.304806530 0.446216980 0.300528500 0.512857270 0.675291120 0.508748560 0.603798690 0.453340210 0.328415270 0.097688090 0.659662210 0.216400190 0.226097140 0.482384190 0.662396310 0.236394400 0.327015700 0.701951190 0.309858070 0.560505700 0.154960130 0.541996460 0.663618180 0.358586500 0.568952050 0.800445250 0.331301330 0.865238440 0.430676550 0.471023940 0.678070150 0.331023440 0.608740490 0.678100540 0.535424560 0.290783800 0.817087410 0.471629670 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 4 4 10 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 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. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 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 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= -0.229E-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 = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 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 = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 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 10 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 : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.47106325 0.22152917 0.49039354 0.57032734 0.45967728 0.40331857 0.32458910 0.34986300 0.67920432 0.37345102 0.57996851 0.54390750 0.33117220 0.22053475 0.57700022 0.60564705 0.30480653 0.44621698 0.30052850 0.51285727 0.67529112 0.50874856 0.60379869 0.45334021 0.32841527 0.09768809 0.65966221 0.21640019 0.22609714 0.48238419 0.66239631 0.23639440 0.32701570 0.70195119 0.30985807 0.56050570 0.15496013 0.54199646 0.66361818 0.35858650 0.56895205 0.80044525 0.33130133 0.86523844 0.43067655 0.47102394 0.67807015 0.33102344 0.60874049 0.67810054 0.53542456 0.29078380 0.81708741 0.47162967 position of ions in cartesian coordinates (Angst): 4.71063250 2.21529170 4.90393540 5.70327340 4.59677280 4.03318570 3.24589100 3.49863000 6.79204320 3.73451020 5.79968510 5.43907500 3.31172200 2.20534750 5.77000220 6.05647050 3.04806530 4.46216980 3.00528500 5.12857270 6.75291120 5.08748560 6.03798690 4.53340210 3.28415270 0.97688090 6.59662210 2.16400190 2.26097140 4.82384190 6.62396310 2.36394400 3.27015700 7.01951190 3.09858070 5.60505700 1.54960130 5.41996460 6.63618180 3.58586500 5.68952050 8.00445250 3.31301330 8.65238440 4.30676550 4.71023940 6.78070150 3.31023440 6.08740490 6.78100540 5.35424560 2.90783800 8.17087410 4.71629670 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 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 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1339 Maximum index for augmentation-charges 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3745624E+03 (-0.1427735E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.28303942 -Hartree energ DENC = -2870.23876283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09503408 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00591207 eigenvalues EBANDS = -266.30761816 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.56242257 eV energy without entropy = 374.55651050 energy(sigma->0) = 374.56045188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3713954E+03 (-0.3586483E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.28303942 -Hartree energ DENC = -2870.23876283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09503408 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00463320 eigenvalues EBANDS = -637.70175859 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.16700327 eV energy without entropy = 3.16237007 energy(sigma->0) = 3.16545887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9993024E+02 (-0.9959221E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.28303942 -Hartree energ DENC = -2870.23876283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09503408 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01515596 eigenvalues EBANDS = -737.64251711 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.76323249 eV energy without entropy = -96.77838845 energy(sigma->0) = -96.76828448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4399267E+01 (-0.4388897E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.28303942 -Hartree energ DENC = -2870.23876283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09503408 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01942735 eigenvalues EBANDS = -742.04605550 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.16249950 eV energy without entropy = -101.18192685 energy(sigma->0) = -101.16897528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8750643E-01 (-0.8746968E-01) number of electron 50.0000174 magnetization augmentation part 2.6967078 magnetization Broyden mixing: rms(total) = 0.22633E+01 rms(broyden)= 0.22624E+01 rms(prec ) = 0.27663E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.28303942 -Hartree energ DENC = -2870.23876283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09503408 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01905898 eigenvalues EBANDS = -742.13319356 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25000593 eV energy without entropy = -101.26906491 energy(sigma->0) = -101.25635892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8622243E+01 (-0.3081556E+01) number of electron 50.0000148 magnetization augmentation part 2.1273658 magnetization Broyden mixing: rms(total) = 0.11848E+01 rms(broyden)= 0.11844E+01 rms(prec ) = 0.13172E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1887 1.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.28303942 -Hartree energ DENC = -2971.89159630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.90767290 PAW double counting = 3148.31897225 -3086.70156940 entropy T*S EENTRO = 0.01936808 eigenvalues EBANDS = -637.19880069 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.62776255 eV energy without entropy = -92.64713063 energy(sigma->0) = -92.63421857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8615489E+00 (-0.1704312E+00) number of electron 50.0000147 magnetization augmentation part 2.0418433 magnetization Broyden mixing: rms(total) = 0.47963E+00 rms(broyden)= 0.47956E+00 rms(prec ) = 0.58379E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2781 1.1157 1.4404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.28303942 -Hartree energ DENC = -2998.12832982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.07066326 PAW double counting = 4848.59925416 -4787.10249452 entropy T*S EENTRO = 0.01668122 eigenvalues EBANDS = -612.14017853 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.76621362 eV energy without entropy = -91.78289484 energy(sigma->0) = -91.77177403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3773656E+00 (-0.5572036E-01) number of electron 50.0000147 magnetization augmentation part 2.0613175 magnetization Broyden mixing: rms(total) = 0.16160E+00 rms(broyden)= 0.16158E+00 rms(prec ) = 0.22075E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4710 2.1917 1.1107 1.1107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.28303942 -Hartree energ DENC = -3013.75455420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.37226421 PAW double counting = 5613.75113570 -5552.26377797 entropy T*S EENTRO = 0.01487349 eigenvalues EBANDS = -597.42697984 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.38884799 eV energy without entropy = -91.40372148 energy(sigma->0) = -91.39380582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8120903E-01 (-0.1304115E-01) number of electron 50.0000146 magnetization augmentation part 2.0632922 magnetization Broyden mixing: rms(total) = 0.42336E-01 rms(broyden)= 0.42315E-01 rms(prec ) = 0.85412E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5893 2.4529 1.0966 1.0966 1.7110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.28303942 -Hartree energ DENC = -3029.47506537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36944660 PAW double counting = 5911.16713134 -5849.73299701 entropy T*S EENTRO = 0.01469952 eigenvalues EBANDS = -582.56904464 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30763896 eV energy without entropy = -91.32233847 energy(sigma->0) = -91.31253880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8725456E-02 (-0.4557606E-02) number of electron 50.0000146 magnetization augmentation part 2.0526641 magnetization Broyden mixing: rms(total) = 0.30313E-01 rms(broyden)= 0.30301E-01 rms(prec ) = 0.52991E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6550 2.5002 2.5002 0.9521 1.1611 1.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.28303942 -Hartree energ DENC = -3039.50031076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76502040 PAW double counting = 5924.87955245 -5863.46097655 entropy T*S EENTRO = 0.01503177 eigenvalues EBANDS = -572.91542142 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29891350 eV energy without entropy = -91.31394527 energy(sigma->0) = -91.30392409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4681010E-02 (-0.1329332E-02) number of electron 50.0000146 magnetization augmentation part 2.0599904 magnetization Broyden mixing: rms(total) = 0.14885E-01 rms(broyden)= 0.14877E-01 rms(prec ) = 0.29856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6663 2.7917 1.9670 1.9670 0.9524 1.1599 1.1599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.28303942 -Hartree energ DENC = -3040.67771832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66552082 PAW double counting = 5839.41259665 -5777.94662517 entropy T*S EENTRO = 0.01496371 eigenvalues EBANDS = -571.69052282 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30359451 eV energy without entropy = -91.31855822 energy(sigma->0) = -91.30858242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.2976487E-02 (-0.2913067E-03) number of electron 50.0000146 magnetization augmentation part 2.0603066 magnetization Broyden mixing: rms(total) = 0.10951E-01 rms(broyden)= 0.10950E-01 rms(prec ) = 0.19238E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7721 3.5794 2.5516 2.0089 0.9900 0.9900 1.1426 1.1426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.28303942 -Hartree energ DENC = -3043.60287919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76786130 PAW double counting = 5861.37277016 -5799.90469605 entropy T*S EENTRO = 0.01488178 eigenvalues EBANDS = -568.87269961 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30657100 eV energy without entropy = -91.32145278 energy(sigma->0) = -91.31153159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3378848E-02 (-0.1310777E-03) number of electron 50.0000146 magnetization augmentation part 2.0583300 magnetization Broyden mixing: rms(total) = 0.48613E-02 rms(broyden)= 0.48590E-02 rms(prec ) = 0.93787E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8068 4.0628 2.4923 2.1157 0.9360 1.3125 1.1425 1.1963 1.1963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.28303942 -Hartree energ DENC = -3045.15353048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78043713 PAW double counting = 5858.90534677 -5797.43720293 entropy T*S EENTRO = 0.01491896 eigenvalues EBANDS = -567.33810991 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30994985 eV energy without entropy = -91.32486881 energy(sigma->0) = -91.31492283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3420493E-02 (-0.8580556E-04) number of electron 50.0000146 magnetization augmentation part 2.0576845 magnetization Broyden mixing: rms(total) = 0.38455E-02 rms(broyden)= 0.38426E-02 rms(prec ) = 0.61678E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8918 5.3506 2.6314 2.3684 1.4758 0.9045 1.0831 1.0831 1.0645 1.0645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.28303942 -Hartree energ DENC = -3045.80557122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78792228 PAW double counting = 5865.82715968 -5804.36085614 entropy T*S EENTRO = 0.01499205 eigenvalues EBANDS = -566.69520760 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31337034 eV energy without entropy = -91.32836239 energy(sigma->0) = -91.31836769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1314585E-02 (-0.2408320E-04) number of electron 50.0000146 magnetization augmentation part 2.0567749 magnetization Broyden mixing: rms(total) = 0.43596E-02 rms(broyden)= 0.43588E-02 rms(prec ) = 0.58412E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8782 5.7669 2.7020 2.3037 1.7740 1.0997 1.0997 0.9277 0.9277 1.0902 1.0902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.28303942 -Hartree energ DENC = -3046.10624056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79812386 PAW double counting = 5870.36182967 -5808.89791223 entropy T*S EENTRO = 0.01496358 eigenvalues EBANDS = -566.40363985 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31468492 eV energy without entropy = -91.32964850 energy(sigma->0) = -91.31967278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1147247E-02 (-0.3429314E-04) number of electron 50.0000146 magnetization augmentation part 2.0578563 magnetization Broyden mixing: rms(total) = 0.16459E-02 rms(broyden)= 0.16426E-02 rms(prec ) = 0.26253E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9752 6.7984 3.1208 2.5222 1.9520 1.1577 1.1577 1.1374 0.9848 0.9400 0.9780 0.9780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.28303942 -Hartree energ DENC = -3045.94964653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78432270 PAW double counting = 5862.96570916 -5801.49892023 entropy T*S EENTRO = 0.01492148 eigenvalues EBANDS = -566.55040935 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31583217 eV energy without entropy = -91.33075365 energy(sigma->0) = -91.32080600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.5886295E-03 (-0.7831856E-05) number of electron 50.0000146 magnetization augmentation part 2.0582728 magnetization Broyden mixing: rms(total) = 0.16374E-02 rms(broyden)= 0.16369E-02 rms(prec ) = 0.21278E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9586 6.9364 3.2555 2.5129 2.2011 1.4595 1.1242 1.1242 0.9215 0.9996 0.9996 0.9840 0.9840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.28303942 -Hartree energ DENC = -3045.91111926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78070846 PAW double counting = 5862.40883023 -5800.94169774 entropy T*S EENTRO = 0.01493227 eigenvalues EBANDS = -566.58626537 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31642080 eV energy without entropy = -91.33135307 energy(sigma->0) = -91.32139822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.2863981E-03 (-0.4567272E-05) number of electron 50.0000146 magnetization augmentation part 2.0582576 magnetization Broyden mixing: rms(total) = 0.11643E-02 rms(broyden)= 0.11637E-02 rms(prec ) = 0.14426E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0121 7.2539 3.9815 2.5837 2.4058 1.7880 1.1398 1.1398 1.0482 1.0482 0.9183 0.9183 0.9661 0.9661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.28303942 -Hartree energ DENC = -3045.87158216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77841698 PAW double counting = 5862.13229922 -5800.66496243 entropy T*S EENTRO = 0.01494409 eigenvalues EBANDS = -566.62401351 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31670720 eV energy without entropy = -91.33165129 energy(sigma->0) = -91.32168856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1106401E-03 (-0.1788851E-05) number of electron 50.0000146 magnetization augmentation part 2.0580072 magnetization Broyden mixing: rms(total) = 0.53938E-03 rms(broyden)= 0.53910E-03 rms(prec ) = 0.70006E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0030 7.5449 4.2656 2.7212 2.3507 1.8557 0.9850 0.9850 1.1413 1.1413 0.9480 1.0011 1.0011 1.0509 1.0509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.28303942 -Hartree energ DENC = -3045.89465410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78025297 PAW double counting = 5863.58427206 -5802.11757527 entropy T*S EENTRO = 0.01494670 eigenvalues EBANDS = -566.60225080 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31681784 eV energy without entropy = -91.33176453 energy(sigma->0) = -91.32180007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3330631E-04 (-0.6351896E-06) number of electron 50.0000146 magnetization augmentation part 2.0578745 magnetization Broyden mixing: rms(total) = 0.24283E-03 rms(broyden)= 0.24252E-03 rms(prec ) = 0.33413E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9899 7.6592 4.4821 2.5612 2.5612 1.8683 1.5033 1.0256 1.0256 1.1352 1.1352 0.9324 0.9996 0.9996 0.9799 0.9799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.28303942 -Hartree energ DENC = -3045.90308991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78096113 PAW double counting = 5863.82848510 -5802.36196789 entropy T*S EENTRO = 0.01494177 eigenvalues EBANDS = -566.59437196 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31685115 eV energy without entropy = -91.33179291 energy(sigma->0) = -91.32183173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 423 total energy-change (2. order) :-0.2357428E-04 (-0.3753850E-06) number of electron 50.0000146 magnetization augmentation part 2.0578690 magnetization Broyden mixing: rms(total) = 0.14992E-03 rms(broyden)= 0.14976E-03 rms(prec ) = 0.19833E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0090 7.8935 4.7526 2.7337 2.7337 2.1185 1.8132 1.0075 1.0075 1.1249 1.1249 0.9987 0.9987 1.0169 1.0169 0.9018 0.9018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.28303942 -Hartree energ DENC = -3045.89740079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78073128 PAW double counting = 5863.67909124 -5802.21254682 entropy T*S EENTRO = 0.01493953 eigenvalues EBANDS = -566.59987978 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31687472 eV energy without entropy = -91.33181425 energy(sigma->0) = -91.32185456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.9934851E-05 (-0.1748538E-06) number of electron 50.0000146 magnetization augmentation part 2.0578690 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.28303942 -Hartree energ DENC = -3045.89646906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78071608 PAW double counting = 5863.59413755 -5802.12757984 entropy T*S EENTRO = 0.01493864 eigenvalues EBANDS = -566.60081863 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31688465 eV energy without entropy = -91.33182329 energy(sigma->0) = -91.32186420 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.7098 2 -79.6885 3 -79.7290 4 -79.7524 5 -93.1557 6 -93.1416 7 -93.1855 8 -93.1498 9 -39.7140 10 -39.6909 11 -39.6687 12 -39.6226 13 -39.6952 14 -39.7092 15 -40.3825 16 -39.6757 17 -39.6966 18 -40.4040 E-fermi : -5.7352 XC(G=0): -2.5943 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3163 2.00000 2 -23.7958 2.00000 3 -23.7847 2.00000 4 -23.2439 2.00000 5 -14.2729 2.00000 6 -13.1076 2.00000 7 -12.9802 2.00000 8 -11.0530 2.00000 9 -10.2988 2.00000 10 -9.6806 2.00000 11 -9.5032 2.00000 12 -9.2234 2.00000 13 -9.1424 2.00000 14 -8.9272 2.00000 15 -8.7571 2.00000 16 -8.4937 2.00000 17 -8.0937 2.00000 18 -7.6791 2.00000 19 -7.6535 2.00000 20 -7.1669 2.00000 21 -6.9616 2.00000 22 -6.8462 2.00000 23 -6.2238 2.00298 24 -6.1822 2.00697 25 -5.8981 1.98719 26 0.1780 0.00000 27 0.3765 0.00000 28 0.4754 0.00000 29 0.5763 0.00000 30 0.7679 0.00000 31 1.2930 0.00000 32 1.4141 0.00000 33 1.4969 0.00000 34 1.5549 0.00000 35 1.7474 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3168 2.00000 2 -23.7962 2.00000 3 -23.7851 2.00000 4 -23.2444 2.00000 5 -14.2731 2.00000 6 -13.1081 2.00000 7 -12.9804 2.00000 8 -11.0536 2.00000 9 -10.2972 2.00000 10 -9.6827 2.00000 11 -9.5032 2.00000 12 -9.2238 2.00000 13 -9.1436 2.00000 14 -8.9277 2.00000 15 -8.7572 2.00000 16 -8.4942 2.00000 17 -8.0944 2.00000 18 -7.6798 2.00000 19 -7.6545 2.00000 20 -7.1680 2.00000 21 -6.9624 2.00000 22 -6.8473 2.00000 23 -6.2231 2.00302 24 -6.1803 2.00723 25 -5.9048 2.00252 26 0.2822 0.00000 27 0.3569 0.00000 28 0.5571 0.00000 29 0.6557 0.00000 30 0.7457 0.00000 31 0.9682 0.00000 32 1.3568 0.00000 33 1.5255 0.00000 34 1.6423 0.00000 35 1.7029 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3168 2.00000 2 -23.7962 2.00000 3 -23.7852 2.00000 4 -23.2444 2.00000 5 -14.2724 2.00000 6 -13.1097 2.00000 7 -12.9807 2.00000 8 -11.0524 2.00000 9 -10.2722 2.00000 10 -9.6665 2.00000 11 -9.5595 2.00000 12 -9.3025 2.00000 13 -9.1376 2.00000 14 -8.8830 2.00000 15 -8.6768 2.00000 16 -8.4954 2.00000 17 -8.1297 2.00000 18 -7.6727 2.00000 19 -7.6532 2.00000 20 -7.1695 2.00000 21 -6.9572 2.00000 22 -6.8614 2.00000 23 -6.2307 2.00256 24 -6.1827 2.00691 25 -5.8933 1.97512 26 0.2526 0.00000 27 0.4259 0.00000 28 0.4892 0.00000 29 0.6476 0.00000 30 0.8929 0.00000 31 1.1174 0.00000 32 1.2545 0.00000 33 1.5523 0.00000 34 1.5648 0.00000 35 1.7044 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3168 2.00000 2 -23.7963 2.00000 3 -23.7851 2.00000 4 -23.2444 2.00000 5 -14.2731 2.00000 6 -13.1079 2.00000 7 -12.9804 2.00000 8 -11.0535 2.00000 9 -10.2988 2.00000 10 -9.6812 2.00000 11 -9.5035 2.00000 12 -9.2239 2.00000 13 -9.1433 2.00000 14 -8.9278 2.00000 15 -8.7575 2.00000 16 -8.4932 2.00000 17 -8.0948 2.00000 18 -7.6799 2.00000 19 -7.6545 2.00000 20 -7.1682 2.00000 21 -6.9608 2.00000 22 -6.8471 2.00000 23 -6.2244 2.00294 24 -6.1839 2.00674 25 -5.9001 1.99198 26 0.2487 0.00000 27 0.4235 0.00000 28 0.5279 0.00000 29 0.6416 0.00000 30 0.7395 0.00000 31 0.8757 0.00000 32 1.3010 0.00000 33 1.5465 0.00000 34 1.6562 0.00000 35 1.7514 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3168 2.00000 2 -23.7962 2.00000 3 -23.7850 2.00000 4 -23.2444 2.00000 5 -14.2724 2.00000 6 -13.1099 2.00000 7 -12.9807 2.00000 8 -11.0522 2.00000 9 -10.2702 2.00000 10 -9.6681 2.00000 11 -9.5592 2.00000 12 -9.3025 2.00000 13 -9.1384 2.00000 14 -8.8829 2.00000 15 -8.6763 2.00000 16 -8.4951 2.00000 17 -8.1300 2.00000 18 -7.6727 2.00000 19 -7.6533 2.00000 20 -7.1698 2.00000 21 -6.9575 2.00000 22 -6.8611 2.00000 23 -6.2299 2.00261 24 -6.1796 2.00733 25 -5.8993 1.99007 26 0.3097 0.00000 27 0.5155 0.00000 28 0.5463 0.00000 29 0.6761 0.00000 30 0.8989 0.00000 31 1.0449 0.00000 32 1.2585 0.00000 33 1.4086 0.00000 34 1.4690 0.00000 35 1.6261 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.3167 2.00000 2 -23.7964 2.00000 3 -23.7851 2.00000 4 -23.2443 2.00000 5 -14.2724 2.00000 6 -13.1097 2.00000 7 -12.9806 2.00000 8 -11.0524 2.00000 9 -10.2719 2.00000 10 -9.6666 2.00000 11 -9.5594 2.00000 12 -9.3026 2.00000 13 -9.1381 2.00000 14 -8.8832 2.00000 15 -8.6766 2.00000 16 -8.4944 2.00000 17 -8.1303 2.00000 18 -7.6727 2.00000 19 -7.6532 2.00000 20 -7.1697 2.00000 21 -6.9559 2.00000 22 -6.8612 2.00000 23 -6.2306 2.00256 24 -6.1835 2.00680 25 -5.8945 1.97817 26 0.3305 0.00000 27 0.3751 0.00000 28 0.5610 0.00000 29 0.7177 0.00000 30 0.9289 0.00000 31 1.0001 0.00000 32 1.2556 0.00000 33 1.3857 0.00000 34 1.5245 0.00000 35 1.7244 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.3167 2.00000 2 -23.7961 2.00000 3 -23.7852 2.00000 4 -23.2445 2.00000 5 -14.2731 2.00000 6 -13.1080 2.00000 7 -12.9804 2.00000 8 -11.0536 2.00000 9 -10.2969 2.00000 10 -9.6826 2.00000 11 -9.5031 2.00000 12 -9.2238 2.00000 13 -9.1442 2.00000 14 -8.9278 2.00000 15 -8.7571 2.00000 16 -8.4930 2.00000 17 -8.0950 2.00000 18 -7.6798 2.00000 19 -7.6547 2.00000 20 -7.1685 2.00000 21 -6.9611 2.00000 22 -6.8470 2.00000 23 -6.2228 2.00305 24 -6.1813 2.00709 25 -5.9059 2.00500 26 0.2654 0.00000 27 0.4106 0.00000 28 0.5542 0.00000 29 0.7053 0.00000 30 0.8506 0.00000 31 1.0693 0.00000 32 1.2019 0.00000 33 1.3543 0.00000 34 1.5865 0.00000 35 1.7155 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.3163 2.00000 2 -23.7958 2.00000 3 -23.7848 2.00000 4 -23.2440 2.00000 5 -14.2723 2.00000 6 -13.1097 2.00000 7 -12.9804 2.00000 8 -11.0518 2.00000 9 -10.2698 2.00000 10 -9.6678 2.00000 11 -9.5587 2.00000 12 -9.3022 2.00000 13 -9.1386 2.00000 14 -8.8825 2.00000 15 -8.6761 2.00000 16 -8.4938 2.00000 17 -8.1300 2.00000 18 -7.6720 2.00000 19 -7.6528 2.00000 20 -7.1693 2.00000 21 -6.9559 2.00000 22 -6.8603 2.00000 23 -6.2293 2.00264 24 -6.1801 2.00725 25 -5.8998 1.99128 26 0.3295 0.00000 27 0.4589 0.00000 28 0.5741 0.00000 29 0.7105 0.00000 30 1.0046 0.00000 31 1.2093 0.00000 32 1.2262 0.00000 33 1.3747 0.00000 34 1.5571 0.00000 35 1.5866 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.684 -16.767 -0.039 -0.020 0.002 0.050 0.026 -0.003 -16.767 20.574 0.050 0.026 -0.003 -0.063 -0.033 0.004 -0.039 0.050 -10.251 0.012 -0.038 12.664 -0.016 0.051 -0.020 0.026 0.012 -10.254 0.061 -0.016 12.668 -0.082 0.002 -0.003 -0.038 0.061 -10.353 0.051 -0.082 12.799 0.050 -0.063 12.664 -0.016 0.051 -15.563 0.021 -0.069 0.026 -0.033 -0.016 12.668 -0.082 0.021 -15.568 0.110 -0.003 0.004 0.051 -0.082 12.799 -0.069 0.110 -15.746 total augmentation occupancy for first ion, spin component: 1 3.011 0.574 0.137 0.069 -0.008 0.055 0.028 -0.003 0.574 0.139 0.128 0.066 -0.008 0.025 0.013 -0.001 0.137 0.128 2.261 -0.027 0.075 0.277 -0.017 0.052 0.069 0.066 -0.027 2.290 -0.120 -0.017 0.285 -0.084 -0.008 -0.008 0.075 -0.120 2.467 0.052 -0.084 0.417 0.055 0.025 0.277 -0.017 0.052 0.038 -0.005 0.015 0.028 0.013 -0.017 0.285 -0.084 -0.005 0.041 -0.024 -0.003 -0.001 0.052 -0.084 0.417 0.015 -0.024 0.078 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 123.40114 1212.97415 -258.09437 -39.57032 -49.26897 -728.71588 Hartree 821.56492 1668.02222 556.30275 -38.57533 -33.56169 -472.27398 E(xc) -204.49115 -203.95706 -204.74693 0.03645 -0.09970 -0.67425 Local -1523.13507 -3440.41442 -886.54188 80.97530 79.23361 1175.52973 n-local 14.66066 14.58140 15.22873 -0.20236 0.43621 1.07307 augment 7.61259 6.93365 7.88871 -0.05035 0.04852 0.76788 Kinetic 749.70813 731.56766 759.07394 -3.07027 3.02401 24.26060 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.1457110 -2.7593455 -3.3560121 -0.4568854 -0.1880059 -0.0328292 in kB -5.0399869 -4.4209608 -5.3769266 -0.7320114 -0.3012187 -0.0525982 external PRESSURE = -4.9459581 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.331E+02 0.185E+03 0.643E+02 0.341E+02 -.201E+03 -.727E+02 -.101E+01 0.161E+02 0.840E+01 0.178E-03 -.332E-03 -.654E-04 -.132E+03 -.457E+02 0.162E+03 0.137E+03 0.477E+02 -.180E+03 -.494E+01 -.202E+01 0.186E+02 0.137E-03 0.224E-03 -.641E-03 0.763E+02 0.645E+02 -.195E+03 -.728E+02 -.712E+02 0.215E+03 -.349E+01 0.673E+01 -.206E+02 -.274E-04 -.631E-04 0.748E-03 0.906E+02 -.149E+03 0.127E+02 -.103E+03 0.158E+03 -.208E+02 0.123E+02 -.852E+01 0.816E+01 0.218E-05 0.350E-03 0.350E-04 0.117E+03 0.139E+03 -.952E+01 -.120E+03 -.142E+03 0.938E+01 0.278E+01 0.230E+01 0.144E+00 -.396E-03 0.253E-03 0.618E-03 -.166E+03 0.803E+02 0.370E+02 0.170E+03 -.813E+02 -.369E+02 -.327E+01 0.107E+01 -.111E+00 0.197E-03 0.879E-03 -.365E-03 0.105E+03 -.894E+02 -.134E+03 -.107E+03 0.911E+02 0.136E+03 0.179E+01 -.161E+01 -.234E+01 0.934E-04 -.361E-03 0.164E-03 -.751E+02 -.155E+03 0.572E+02 0.765E+02 0.158E+03 -.582E+02 -.141E+01 -.310E+01 0.100E+01 0.215E-03 -.529E-03 -.253E-03 0.108E+02 0.422E+02 -.279E+02 -.109E+02 -.449E+02 0.297E+02 0.584E-01 0.269E+01 -.181E+01 -.325E-04 -.587E-04 0.544E-04 0.455E+02 0.141E+02 0.277E+02 -.479E+02 -.140E+02 -.298E+02 0.244E+01 -.106E+00 0.201E+01 -.553E-04 -.102E-04 0.115E-04 -.301E+02 0.258E+02 0.390E+02 0.313E+02 -.273E+02 -.415E+02 -.121E+01 0.147E+01 0.258E+01 0.270E-04 0.107E-05 -.703E-04 -.449E+02 0.820E+01 -.294E+02 0.469E+02 -.816E+01 0.317E+02 -.202E+01 -.115E+00 -.238E+01 0.431E-04 0.401E-04 0.340E-04 0.508E+02 -.162E+02 -.977E+01 -.539E+02 0.168E+02 0.952E+01 0.310E+01 -.623E+00 0.250E+00 -.182E-04 -.607E-05 0.598E-04 -.654E+01 -.236E+02 -.487E+02 0.777E+01 0.248E+02 0.513E+02 -.123E+01 -.119E+01 -.268E+01 0.899E-05 0.123E-04 0.532E-04 -.111E+01 -.214E+02 0.203E+02 0.378E+01 0.247E+02 -.231E+02 -.272E+01 -.323E+01 0.277E+01 0.225E-04 -.760E-05 0.408E-04 0.309E+01 -.315E+02 0.436E+02 -.393E+01 0.331E+02 -.464E+02 0.834E+00 -.162E+01 0.269E+01 0.338E-04 0.117E-04 -.362E-04 -.381E+02 -.338E+02 -.185E+02 0.402E+02 0.354E+02 0.202E+02 -.210E+01 -.158E+01 -.173E+01 -.229E-04 0.651E-05 -.681E-05 0.256E+02 -.365E+01 -.373E+01 -.284E+02 0.446E+00 0.649E+01 0.274E+01 0.327E+01 -.275E+01 0.576E-04 0.321E-04 0.219E-04 ----------------------------------------------------------------------------------------------- -.270E+01 -.997E+01 -.122E+02 -.462E-13 0.116E-12 0.480E-13 0.268E+01 0.997E+01 0.122E+02 0.464E-03 0.442E-03 0.403E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71063 2.21529 4.90394 -0.051352 0.032351 0.036950 5.70327 4.59677 4.03319 -0.003542 -0.006480 0.057998 3.24589 3.49863 6.79204 -0.001663 0.039187 -0.056476 3.73451 5.79969 5.43908 -0.024589 -0.069423 0.074846 3.31172 2.20535 5.77000 0.087015 0.030319 0.003962 6.05647 3.04807 4.46217 0.087788 0.019395 -0.016468 3.00528 5.12857 6.75291 -0.005815 0.039103 -0.003488 5.08749 6.03799 4.53340 -0.019777 -0.091760 -0.031158 3.28415 0.97688 6.59662 0.006243 -0.041176 0.042497 2.16400 2.26097 4.82384 -0.000761 0.002166 -0.035631 6.62396 2.36394 3.27016 -0.001603 0.032506 0.052419 7.01951 3.09858 5.60506 -0.057045 -0.072825 -0.043973 1.54960 5.41996 6.63618 0.033538 -0.011549 0.000204 3.58587 5.68952 8.00445 -0.000137 -0.020741 -0.039321 3.31301 8.65238 4.30677 -0.045537 0.084689 -0.002370 4.71024 6.78070 3.31023 0.001013 0.026285 -0.021525 6.08740 6.78101 5.35425 0.020985 -0.058015 -0.019757 2.90784 8.17087 4.71630 -0.024759 0.065969 0.001289 ----------------------------------------------------------------------------------- total drift: -0.021353 0.002999 0.003585 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3168846543 eV energy without entropy= -91.3318232910 energy(sigma->0) = -91.32186420 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.974 0.005 4.214 2 1.236 2.972 0.005 4.213 3 1.239 2.965 0.005 4.209 4 1.235 2.975 0.005 4.215 5 0.673 0.956 0.303 1.931 6 0.671 0.953 0.305 1.929 7 0.673 0.954 0.303 1.929 8 0.673 0.955 0.304 1.932 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.158 0.001 0.000 0.159 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.152 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.71 1.23 26.11 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 157.868 User time (sec): 157.000 System time (sec): 0.868 Elapsed time (sec): 157.999 Maximum memory used (kb): 894936. Average memory used (kb): N/A Minor page faults: 173964 Major page faults: 0 Voluntary context switches: 2293