[Wien] k-points of doped material

[delamora]

As I said, the first structure is F (press f3 in xcrysden and you will see the primitive cell) the second structure is P (if you press f3 nothing will happen in xcrysden).

So the P structure is 4x larger.

Sorry, I was wrong with the counting in the last mail, in the F cell you have 4 atoms and in the P you have 4x4=16

So, volume of P reciprocal cell is 1/4


                   Pablo

________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Seyyed Amir Abbas Emami <a.a.emami at birjand.ac.ir>
Enviado: sábado, 25 de julio de 2015 11:58 p. m.
Para: wien at zeus.theochem.tuwien.ac.at
Asunto: Re: [Wien] k-points of doped material

Yes
I am working on X2YZ heusler with Fm-3m spacegroup.I am trying to create X2YZ 0.5 R 0.5 structure. When i run the supercell by 1*1*1 cell it convert to P spacegroup with separated position.After x sgroup running it change to P4/mmm structure. Now is the second one bigger? and did it need to less k-points (how many)? how can i find that the second one is bigger?
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