Graphene Band Calculations

I am using OpenMx 3.8 compiled with option -O2. The test runs showed that the compilation is successful with this flag. I am running a graphene system with 4 carbon atoms in a unit cell. In accordance with this unit cell, the Dirac point lies at P-point in reciprocal space. To do band calculations, if i use an E-cut of 250Ry (which i assume is already quite high) and grid size of (13 13 1) with C6-s2p1 PAO's, i get a band gap of about 0.001ev with cohesive energy 8.1ev. My question is why i am not getting a zero-band gap (-O2 flag was used for compilation) ? Please suggest
This is the input file that i am using for my calculations
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name graphene
DATA.PATH ../../../../DFT_DATA13
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 1
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 4
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
2 C 1.229756073 0.710000000 0.000000000 2.0 2.0
3 C 1.229756073 2.130000000 0.000000000 2.0 2.0
4 C 0.000000000 2.840000000 0.000000000 2.0 2.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
0.00000000000000 4.2600000000000 0.00000000000000
0.00000000000000 0.00000000000000 20.00000000000000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization on # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)scf.energycutoff 250.0 # default=150 (Ry)
scf.maxIter 200 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr
scf.Kgrid 13 13 1 # means n1 x n2 x n3
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 0.40 # default=0.40
scf.Mixing.History 5 # default=5
scf.Mixing.StartPulay 6 # default=6
scf.Mixing.EveryPulay 6 # default=6
scf.criterion 1.0e-10 # default=1.0e-6 (Hartree)
#
# MD or Geometry Optimization
#
MD.Type Nomd # Opt|EF|BFGS|RF|DIIS
MD.Opt.DIIS.History 6 # default=3
MD.Opt.StartDIIS 7 # default=5
MD.Opt.EveryDIIS 6 # default=10
MD.maxIter 200 #
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (a.u.)
#
# Band dispersion
#
Band.dispersion on # on|off, default=off
# if
Band.Nkpath 6
600 0.3333333 0.000 0.0 0.5000000 0.000 0.0 P X
600 0.5000000 0.000 0.0 0.5000000 0.500 0.0 X W
600 0.5000000 0.500 0.0 0.0000000 0.500 0.0 W Y
600 0.0000000 0.500 0.0 0.0000000 0.000 0.0 Y G
600 0.0000000 0.000 0.0 0.5000000 0.500 0.0 G W
Band.kpath>
#
Dos.fileout off # on|off, default=off
Dos.Erange -15.0 25.0 # default = -20 20
Dos.Kgrid 300 300 1 # default = Kgrid1 Kgrid2 Kgrid3
DosGauss.fileout off
DosGauss.Num.Mesh 4000
DosGauss.Width 0.01
Wrong OpenMx
There are two applications called OpenMx, this one, which is for structural modeling, and another for chemistry, which is the one you want :-)
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In reply to Wrong OpenMx by tbates
Thanks for your reply. I am
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In reply to Wrong OpenMx by tbates
Now, I got it. By mistake I
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OpenM[Xx]
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In reply to OpenM[Xx] by AdminRobK
We are using this very OpenMX
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In reply to OpenM[Xx] by AdminRobK
Thanks I realized I am on
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