Rosa,
Which basis are you using?
Cheers,
Serhan
2009/3/29 Rose Mary <rosem1...@gmail.com>
> Dear users,
>
> I'm trying to calculate band structures of 4-angestrom CNTs {(3,3), (4,2),
> (5,0)}. the result for (3,3) is compatible with data in litrature, but for
> (4,2) there are small diffrences!
> I was wondering if anyone here has already tried to calculate BS of (4,2)
> by SIESTA and can give me any idea to correct the errors. in the following
> you can see my input *.fdf file.
>
> Thanks in advance,
> Rosa
> ***********************************************************
> # (4,2) nanotube
>
> SystemLabel tube
> NumberOfAtoms 56
> NumberOfSpecies 1
>
> %block ChemicalSpeciesLabel
> 1 6 C
> %endblock ChemicalSpeciesLabel
>
> PAO.Basis <basis.fdf
>
> %block kgrid_Monkhorst_Pack
> 1 0 0 0.5
> 0 1 0 0.5
> 0 0 15 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
> -2.4129 -2.2129 eV
> %endblock LocalDensityOfStates
>
> %block BandLines
> 1 0.000000 0.000000 0.0000 \Gamma
> 50 0.000000 0.000000 1.0000 X
> %endblock BandLines
>
> LatticeConstant 11.24871 Ang
> %block LatticeVectors
> 10.000 0.000 0.000
> 0.000 10.000 0.000
> 0.000 0.000 1.000
> %endblock LatticeVectors
>
> AtomicCoordinatesFormat NotScaledCartesianAng
> %block AtomicCoordinatesAndAtomicSpecies
> -1.90989 -0.7911 -5.15566 1
> -1.98645 0.57229 -4.88783 1
> -0.7911 1.90989 -3.28088 1
> -0.34628 2.03804 -1.94174 1
> -1.3775 -1.54143 -4.08436 1
> -1.68597 -1.19626 -2.74522 1
> -2.06399 0.11591 -2.4774 1
> -1.8093 0.99997 -3.5487 1
> 1.98645 -0.57229 -4.88783 1
> 1.8093 -0.99997 -3.5487 1
> 0.7911 -1.90989 -3.28088 1
> -0.11591 -2.06399 -4.35218 1
> 0.11591 2.06399 -4.35218 1
> 1.3775 1.54143 -4.08436 1
> 1.90989 0.7911 -5.15566 1
> -1.19626 1.68597 -0.87044 1
> -0.7911 1.90989 0.4687 1
> -0.99997 -1.8093 -1.67392 1
> -1.3775 -1.54143 -0.33478 1
> -2.03804 -0.34628 -0.06696 1
> -1.98645 0.57229 -1.13826 1
> 2.06399 -0.11591 -2.4774 1
> 1.98645 -0.57229 -1.13826 1
> 1.19626 -1.68597 -0.87044 1
> 0.34628 -2.03804 -1.94174 1
> 0.99997 1.8093 -1.67392 1
> 1.68597 1.19626 -2.74522 1
> -1.54143 1.3775 1.54 1
> -1.19626 1.68597 2.87914 1
> -0.57229 -1.98645 0.73652 1
> -0.99997 -1.8093 2.07566 1
> -1.90989 -0.7911 2.34348 1
> -2.06399 0.11591 1.27218 1
> 2.03804 0.34628 -0.06696 1
> 2.06399 -0.11591 1.27218 1
> 1.54143 -1.3775 1.54 1
> 0.7911 -1.90989 0.4687 1
> 0.57229 1.98645 0.73652 1
> 1.3775 1.54143 -0.33478 1
> -1.8093 0.99997 3.950441 1
> -1.54143 1.3775 5.28958 1
> -0.34628 2.03804 5.5574 1
> -0.11591 -2.06399 3.14696 1
> -0.57229 -1.98645 4.48609 1
> -1.68597 -1.19626 4.75392 1
> -2.03804 -0.34628 3.68262 1
> 1.90989 0.7911 2.34348 1
> 2.03804 0.34628 3.68262 1
> 1.8093 -0.99997 3.95044 1
> 1.19626 -1.68597 2.87914 1
> 0.11591 2.06399 3.14696 1
> 0.99997 1.8093 2.07566 1
> 0.34628 -2.03804 5.5574 1
> 1.68597 1.19626 4.75392 1
> 1.54143 -1.3775 5.28958 1
> 0.57229 1.98645 4.48609 1
>
>
> %endblock AtomicCoordinatesAndAtomicSpecies
>
>
