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weird and unreasonable total energies in Si-bulk geometry relaxation Date: 2008/07/26 05:11 Name: Mauro   <mantegm@tcd.ie> Dear Prof. Ozaki, I made many calculations of bulk Silicon relaxation (only 2 atoms cell) using different basis sets (s32p31, s42p41, s52p51, s21p21d21, s32p32d21 etc...) and different basis cutoffs (6.0, 6.5, 7.0, 7.5), with and without the orbital optimization, but I got very strange values of the total energy and the trend is, mostly using the orbital optimization, quite far from a parabola. In many cases I got an oscillating trend with differences around 1 hartree! Could you help me to solve the problem? This is an example of an input file I used: (The total energy I got is around -7 Hartree, 1 hartree less than the value is supposed to be!) Thanks a lot Best regards Mauro # # File Name # System.CurrrentDirectory ./ # default=./ System.Name Si-EF-s42p41-2.700 DATA.PATH /home/mantega/openmx3.4/DFT_DATA06/ level.of.stdout 1 # default=1 (1-3) level.of.fileout 1 # default=1 (1-3) # # restart using a restart file, *.rst # scf.restart off # on|off,default=off # # Definition of Atomic Species # Species.Number 1 <Definition.of.Atomic.Species Si Si7.0-s42p41 Si_CA Definition.of.Atomic.Species> # # Atoms # Atoms.Number 2 Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU|FRAC <Atoms.SpeciesAndCoordinates # Unit=Ang. 1 Si 0.0000 0.0000 0.0000 2.0 2.0 2 Si 0.2500 0.2500 0.2500 2.0 2.0 Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang # Ang|AU <Atoms.UnitVectors # unit=Ang. 0.000000 2.700 2.700 2.700 0.000000 2.700 2.700 2.700 0.000000 Atoms.UnitVectors> # # SCF or Electronic System # scf.XcType LDA # LDA|LSDA-CA|LSDA-PW scf.SpinPolarization off # On|Off scf.Hubbard.U off # On|Off #scf.Hubbard.Occupation # onsite|full|dual #Hubbard.U.value scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 150.0 # default=150 (Ry) scf.maxIter 40 # default=40 scf.EigenvalueSolver band # Recursion|Cluster|Band scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr scf.Kgrid 6 6 6 # means 4x4x4 scf.Mixing.Type rmm-diisk # Simple|Rmm-Diisk|Gr-Pulay scf.Init.Mixing.Weight 0.30 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.40 # default=0.40 scf.Kerker.factor 1.0 # default=1.0 scf.Mixing.History 6 # default=6 scf.Mixing.StartPulay 12 # default=6 scf.criterion 1.0e-6 # default=1.0e-6 (Hartree) # # 1D FFT # 1DFFT.NumGridK 900 # default=900 1DFFT.NumGridR 900 # default=900 1DFFT.EnergyCutoff 3600.0 # default=3600 (Ry) # # Orbital Optimization # orbitalOpt.Method Restricted # Off|Unrestricted|Restricted orbitalOpt.InitCoes Symmetrical # Symmetrical|Free orbitalOpt.initPrefactor 0.1 # default=0.1 orbitalOpt.scf.maxIter 25 # default=12 orbitalOpt.MD.maxIter 10 # default=5 orbitalOpt.per.MDIter 5000 # default=1000000 orbitalOpt.criterion 1.0e-4 # default=1.0e-4 (Hartree/borh)^2 # # output of contracted orbitals # CntOrb.fileout on # on|off, default=off Num.CntOrb.Atoms 1 # default=1 <Atoms.Cont.Orbitals 1 Atoms.Cont.Orbitals> # # SCF Order-N # orderN.HoppingRanges 5.0 # default=5.0 (Ang) orderN.NumHoppings 2 # default=2 orderN.KrylovH.order 400 # default=400 # # MD or Geometry Optimization # MD.Type EF # Nomd|Opt|DIIS|BFGS||RF|EF|NVE|NVT_VS|NVT_NH MD.Opt.DIIS.History 3 # default=3 MD.Opt.StartDIIS 5 # default=5 MD.maxIter 1 # default=1 MD.TimeStep 1.0 # default=0.5 (fs) MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) ~0.005 eV/A # # Band dispersion # # if <Band.KPath.UnitCell does not exist, # the reciprical lattice vector is employed. Band.dispersion off # on|off, default=off Band.Nkpath 5 <Band.kpath #CDML setting 30 0.0 0.0 0.0 0.5 0.0 0.5 g X 30 0.5 0.0 0.5 0.5 0.25 0.75 X W 30 0.5 0.25 0.75 0.5 0.5 0.5 W L 30 0.5 0.5 0.5 0.0 0.0 0.0 L g 30 0.0 0.0 0.0 0.5 0.0 0.5 g X Band.kpath> # # MO output # MO.fileout off # on|off num.HOMOs 1 # default=1 num.LUMOs 1 # default=1 MO.Nkpoint 2 # default=1 <MO.kpoint 0.0 0.0 0.0 0.3 0.0 0.0 MO.kpoint> # # DOS and PDOS # Dos.fileout off # on|off, default=off Dos.Erange -20.0 20.0 # default = -20 20 Dos.Kgrid 12 12 12 # default = Kgrid1 Kgrid2 Kgrid3

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