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convergence of optimization Date: 2018/10/11 03:53 Name: sabike   <s.ghasemi@du.ac.ir> hi everyone, i am new in openmx, i want to relax coordinates an lattice constants in graphene bilayer ,but it dosn't converge.plese help me.input file is : # # File Name # System.CurrrentDirectory ./ # default=./ System.Name GBI level.of.stdout 1 # default=1 (1-3) level.of.fileout 0 # default=1 (0-2) DATA.PATH /home/physics/Packages/OMX/openmx3.8/DFT_DATA13 # # Definition of Atomic Species # Species.Number 1 <Definition.of.Atomic.Species C C7.0-s2p2d1 C_CA13 Definition.of.Atomic.Species> # # Atoms # Atoms.Number 4 Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU <Atoms.SpeciesAndCoordinates # Unit=Ang. 1 C 1.000000 0.000000 0.572650 2 2 2 C 0.333333 0.666666 0.572650 2 2 3 C 1.000000 0.000000 0.427350 2 2 4 C 0.666666 0.333333 0.427350 2 2 Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang # Ang|AU <Atoms.UnitVectors # unit=Ang. 2.460000000000 0.0000000000000 0.000000000000 -1.23000000000 2.1304224900000 0.000000000000 0.000000000000 0.0000000000000 23.400000000000 Atoms.UnitVectors> # # SCF or Electronic System # scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization Off # On|Off|NC scf.SpinOrbit.Coupling Off # On|Off, default=off scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 150.00 # default=150 (Ry) scf.maxIter 200 # default=40 scf.EigenvalueSolver Band # DC|GDC|Cluster|Band scf.Kgrid 16 16 1 # means 4x4x4 scf.Mixing.Type Rmm-Diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk scf.Init.Mixing.Weight 0.30 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.400 # default=0.40 scf.Mixing.History 15 # default=5 scf.Mixing.StartPulay 8 # default=6 scf.criterion 1.0e-9 # default=1.0e-6 (Hartree) scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstevx # # MD or Geometry and cell Optimization # MD.Type OptC4 #OptC1|OptC2|OptC3|OptC4|OptC5|RFC5 MD.Opt.DIIS.History 7 #default=3 MD.Opt.StartDIIS 10 #default=5 MD.Opt.EveryDIIS 200 #default=200 MD.maxIter 300 #default=1 MD.TimeStep 0.1 # default=0.5 (fs) MD.Opt.criterion 1.00E-04 #default=0.0003 (Hartree/Bohr) <MD.Fixed.Cell.Vectors 0 0 1 0 0 1 1 1 1 MD.Fixed.Cell.Vectors>

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Re: convergence of optimization ( No.1 ) Date: 2018/10/11 14:30 Name: Naoya Yamaguchi Hi, Instead of "C_CA13", I think you should use "C_PBE13" for the VPS due to "scf.XcType GGA-PBE". And, I also think "MD.Opt.criterion 1.00E-04" is too strict. Actually, I tried your input and get the convergence at "MD=306" (i.e. after 306 steps. Of course, I modified "MD.maxIter".). According to my test, you may get the convergence at "MD=11" for "MD.Opt.criterion 3E-04" (default). Regards, Naoya Yamaguchi Re: convergence of optimization ( No.2 ) Date: 2018/10/11 23:07 Name: sabike  <s.ghasemi@du.ac.ir> Dear Naoya Yamaguchi, Thank you for all your assistance! I really appreciate your help in resolving the problem. Regards, sabike

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