Dear Roland
thanks.
No. I changed " kgrid_Monkhorst_Pack " as you've said .
but this time I got this error
$ ./eig2bxsf
Specify SystemLabel (or 'siesta' if none): graphene
Found and opened: graphene.XV
Found and opened: graphene.EIG
nkp= 56 nbands= 26
is= 1 homo, lumo= 4 5
spin 1: band gap between bands 4 and 5
Found and opened: graphene.KP
No. of divisions seems to be 10 10 0
Full No. of k-points on general grid: 121
Floating point exception
what's that?
Best
Drogar
On 5/22/13, Roland Gillen <[email protected]> wrote:
> Dear Drogar,
>
> it appears to me that you are using a k-point grid that is shifted by
> half the distance between two k-points of the grid. Please remember that
> an unshifted grid (i.e. with 0.0 in the 4th column of
> kgrid_Monkhorst_Pack) in siesta always contains the Gamma-point. You can
> check that from the list of k-points in the .KP file. Did you try using
>
> %block kgrid_Monkhorst_Pack 10 0 0 0.0 0 10 0 0.0 0 0 1 0.0 %endblock
> kgrid_Monkhorst_Pack
>
> instead of the grid you used?
>
> Regards
> Roland
>
>>
>> Dear siesta helpers,
>>
>> Could you please tell me how to solve below error when I wanna to
>> visualize Fermi surface of graphene...
>>
>> *Gamma point not found in the k-mesh.
>> Fermi surface calculation needs energy bands calculated with unshifted
>> mesh!*
>>
>>
>> this is my .fdf file for graphene:
>> %block ChemicalSpeciesLabel
>> 1 6 C
>> %endblock ChemicalSpeciesLabel
>>
>> PAO.BasisSize DZP
>>
>> %block kgrid_Monkhorst_Pack
>> 10 0 0 0.5
>> 0 10 0 0.5
>> 0 0 1 0.5
>> %endblock kgrid_Monkhorst_Pack
>>
>>
>>
>>
>> MeshCutoff 210. Ry
>>
>> LatticeConstant 2.45778 Ang
>>
>> %block LatticeVectors
>> 1.00000 0.000000 0.00000
>> 0.50000 0.866025 0.00000
>> 0.00000 0.000000 10.00000
>> %endblock LatticeVectors
>>
>> AtomicCoordinatesFormat ScaledByLatticeVectors
>> %block AtomicCoordinatesAndAtomicSpecies
>> 0.3333333 0.3333333 0.000000 1
>> 0.6666667 0.6666667 0.000000 1
>> %endblock AtomicCoordinatesAndAtomicSpecies
>>
>> SpinPolarized false
>> xc.functional LDA
>> xc.authors CA
>>
>> SolutionMethod diagon
>>
>> MaxSCFIterations 1
>> DM.MixingWeight 0.20
>> DM.Tolerance 1.d-5
>> DM.NumberPulay 4
>>
>> ElectronicTemperature 300 K
>>
>> DM.UseSaveDM true
>> UseSaveData true
>> # MD options
>>
>> MD.TypeOfRun FC # Type of dynamics:
>> WriteMullikenPop 1
>>
>> %block BandLines
>> 1 0.666667 1.154700 0.0000 K
>> 30 0.000000 0.000000 0.0000 \Gamma
>> 45 1.000000 0.577350 0.0000 M
>>
>> %endblock BandLines
>>
>> I use siesta 3.1 and 'eig2bxsf' - siesta tools (Sir Andrei Postnikov) -
>> --
>> Thanks befor for any suggestion.
>> Drogar
>> Ferdowsi University.
>
--
with the best wishes...
