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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
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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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