Dear somayeh.
I think Armchair Graphen Nano Ribone has 2D structure .you have to pay
attention for griding (kgrid_Monkhorst)
your griding is for 1 0 0 0.5 1D structure along Z Direction . Be
sure your structure is 1D or 2 D structure .And
0 1 0 0.5
0 0 32 0.5
xc.functional GGA , xc.authors PBE Is better and exact approximation i
think.
On Sun, Jul 28, 2013 at 5:47 PM, somayeh rudi <[email protected]>wrote:
> Dear siesta users
> I m trying to calculate the optical properties of an armchair GNR.
> can any one check my .fdf file and tell me if i defined my parameters
> correctly.specially my optical mesh.
>
> I really appreciate any help.
> Best regards
> Somayeh Rudi
>
> here is my .fdf file:
> # AGNR N_a = 5
> #
>
> SystemLabel AGNR
> NumberOfSpecies 2
> NumberOfAtoms 14
>
> %block ChemicalSpeciesLabel
> 1 6 C
> 2 1 H
> %endblock ChemicalSpeciesLabel
>
> %PAO.Basis <basis.fdf
> %PAO.BasisSize SZ
> %block PAO.BasisSizes
> C DZP
> H DZP
> %endblock PAO.BasisSizes
>
>
> %AtomicCoordinatesFormat ScaledCartesian # Format for coordinates
> %AtomicCoorFormatOut Ang
>
> %block kgrid_Monkhorst_Pack
> 1 0 0 0.5
> 0 1 0 0.5
> 0 0 32 0.5
> %endblock kgrid_Monkhorst_Pack
>
> MeshCutoff 210. Ry
>
> SolutionMethod diagon
>
> MaxSCFIterations 200
> DM.MixingWeight 0.20
> DM.Tolerance 1.d-5
> DM.NumberPulay 4
> ElectronicTemperature 300 K
>
> DM.UseSaveDM true
> UseSaveData true
>
> SpinPolarized false
> xc.functional LDA
> xc.authors CA
>
> WriteMullikenPop 1
> SaveDeltaRho .true.
> SaveRho .true.
> SaveElectrostaticPotential .true.
> SaveTotalPotential .true.
> %block LocalDensityOfStates
> -3.0520 -2.8520 eV
> %endblock LocalDensityOfStates
>
> %block BandLines
> 1 0.000000 0.000000 0.0000 \Gamma
> 200 0.000000 0.000000 1.0000 X
> %endblock BandLines
>
> LatticeConstant 4.26258 Ang
> %block LatticeVectors
> 22.82899136 0.000 0.000
> 0.000 16.00 0.000
> 0.000 0.000 1.000
> %endblock LatticeVectors
>
> AtomicCoordinatesFormat NotScaledCartesianAng
> %block AtomicCoordinatesAndAtomicSpecies
> 8.95349397 8. 1.42086 1
> 8.95349397 8. 2.84172 1
> 10.18399482 8. 3.55215 1
> 10.18399482 8. 0.71043 1
> 11.41449568 8. 1.42086 1
> 11.41449568 8. 2.84172 1
> 12.64499654 8. 3.55215 1
> 12.64499654 8. 0.71043 1
> 13.87549739 8. 1.42086 1
> 13.87549739 8. 2.84172 1
> 8. 8. 0.87036 2
> 8. 8. 3.39222 2
> 14.82899136 8. 0.87036 2
> 14.82899136 8. 3.39222 2
> %endblock AtomicCoordinatesAndAtomicSpecies
>
> # Calculation of dielectric function
> OpticalCalculation .true.
> Optical.Broaden 0.1 eV
> %block Optical.Mesh
> 1 1 64
> %endblock Optical.Mesh
> #Optical.OffsetMesh .true.
> Optical.PolarizationType polarized
> %block Optical.Vector
> 0.000 0.000 1.000
> %endblock Optical.Vector
>
>
>
>
>
