Thakns Henrik & Gomes
I think that is something wrong in my .fdf. file for graphene.
can u take a look at it?
SystemLabel graphene
NumberOfAtoms 2
NumberOfSpecies 1
%block ChemicalSpeciesLabel
1 6 C
%endblock ChemicalSpeciesLabel
PAO.BasisType split
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
0.866025 0.500000 0.00000
0.866025 -0.500000 0.00000
0.000000 0.000000 10.00000
%endblock LatticeVectors
AtomicCoordinatesFormat ScaledByLatticeVectors
%block AtomicCoordinatesAndAtomicSpecies
0.000000 0.000000 0.000000 1
1.420000 0.000000 0.000000 1
%endblock AtomicCoordinatesAndAtomicSpecies
SpinPolarized false
xc.functional LDA
xc.authors CA
SolutionMethod diagon
MaxSCFIterations 200
DM.MixingWeight 0.20
DM.Tolerance 1.d-5
DM.NumberPulay 4
ElectronicTemperature 300 K
DM.UseSaveDM true
UseSaveData true
WriteMullikenPop 1
what is wrong?
Best
Drg
On 5/14/13, Henrik Löfås <[email protected]> wrote:
> In XCrysDen you can also choose to show more units from the meny choice,
> number of drawn units.
>
> Regards
> Henrik
>
>
> 2013/5/14 Gomes Rocha <[email protected]>
>
>> Hello,
>>
>> I did not see your file yet.
>>
>> But what I presume is that you are seeing is the only 2 non-equivalent
>> carbon
>> atoms of graphene unit cell. To see a wider hexagonal array of atoms,
>> you will need to add more atoms in your input file. In other words, to
>> translate
>> this unit cell in space.
>>
>> best
>>
>> C
>>
>>
>>
>> On 14 May 2013 15:58, Drogar <[email protected]> wrote:
>>
>>> hi Dear User
>>> I wanna to visualize graphene honeycomb with XCrySDen.
>>> after running siesta and using "xv2xsf" what I saw , there was just 2
>>> atom.
>>> I guess I must add something to my graphene.fdf
>>> my .fdf is attached.
>>> I will be grateful for any suggestions.
>>>
>>> --
>>> Best
>>> Drg
>>> Ferdowsi University .
>>>
>>
>>
>
--
with the best wishes...
