Problem about Graphene |
- Date: 2014/03/12 22:39
- Name: wdaobin
- Hello, everyone,I want to relax the geometry of graphene,but I don't reach the convergence of the results.When the number of MD iterations reach maximal value, the calculation is forced to stop.The C-C bond length is about 1.307 Ang. What can be wrong?
Please help me, thank you!
Following is the input:
# Graphene written by XXX
System.CurrrentDirectory /home/wangdb/Workspaces/Openmx/work-wdb/ # default=./
System.Name graphene
DATA.PATH /home/wangdb/Workspaces/Openmx/DFT_DATA06 # default=../DFT_DATA11
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (1-3)
# Definition of Atomic Species
Species.Number 1
<Definition.of.Atomic.Species
C C6.0-s2p2d1 C_PBE
Definition.of.Atomic.Species>
# Atoms
Atoms.Number 2
Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 C 0.000000000000 0.000000000000 0.000000000000 2.0 2.0
2 C 0.333333333333 -0.333333333333 0.000000000000 2.0 2.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit AU # Ang|AU
<Atoms.UnitVectors # unit=Ang.
2.3045392835 3.99157912706038 0.000000000000
2.3045392835 -3.99157912706038 0.000000000000
0.000000000000 0.000000000000 20.9080342511016
Atoms.UnitVectors>
# SCF or Electronic System
scf.XcType LDA # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization off # On|Off
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 700.0 # default=150 (Ry)
scf.maxIter 100 # default=40
scf.EigenvalueSolver band # Recursion|Cluster|Band
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr
scf.Kgrid 24 24 1 # means 4x4x4
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.010 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.200 # default=0.40
scf.Mixing.History 15 # default=5
scf.Mixing.StartPulay 5 # 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)
# SCF Order-N
orderN.HoppingRanges 8.389 # default=5.0 (Ang)
orderN.NumHoppings 2 # default=2
orderN.KrylovH.order 800 # default=400
# MD or Geometry Optimization
MD.Type opt # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.Opt.DIIS.History 7 # default=7
MD.Opt.StartDIIS 5 # default=5
MD.maxIter 100 # default=1
MD.TimeStep 1.0 # default=0.5 (fs)
MD.Opt.criterion 1.0e-7 # default=1.0e-4 (Hartree/bohr)
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