Pablo
De: wien-boun...@zeus.theochem.tuwien.ac.at
en nombre de Seyyed Amir Abbas Emami
Enviado: sábado, 25 de julio de 2015 11:58 p. m.
Para: wien@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
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
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
heochem.tuwien.ac.at
en nombre de Seyyed Amir Abbas Emami
Enviado: sábado, 25 de julio de 2015 01:20 p. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: Re: [Wien] k-points of doped material
thank you dear delamora.
I did not grow the cell.actually supercell program just break the positions and
thank you dear delamora.
I did not grow the cell.actually supercell program just break the positions and
i just replace some atoms by another element and i think the volume of cell not
change considerably.Now can i reduce k-points, because as you said reciprocal
lattice is connected to real spa
ms. So for a 2x2x2 supercell you could use maybe 25
k-points to start.
De: wien-boun...@zeus.theochem.tuwien.ac.at
en nombre de Seyyed Amir Abbas Emami
Enviado: viernes, 24 de julio de 2015 11:55 p. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] k
Dear users
I want to dope in heusler alloy.For this aim i used supercell program but for
that doping it was not required to grow cell in any direction and i replace the
elements in cell.Now for this job can i reduce the k-points (for non-doping i
used 8000 k-points)? If yes how many k-points
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