Re: [Wien] k-points of doped material

2015-09-09 Thread Aftab Khan
   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

Re: [Wien] k-points of doped material

2015-07-26 Thread delamora
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

Re: [Wien] k-points of doped material

2015-07-25 Thread Seyyed Amir Abbas Emami
​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

Re: [Wien] k-points of doped material

2015-07-25 Thread delamora
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

Re: [Wien] k-points of doped material

2015-07-25 Thread Seyyed Amir Abbas Emami
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

Re: [Wien] k-points of doped material

2015-07-25 Thread delamora
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

[Wien] k-points of doped material

2015-07-24 Thread Seyyed Amir Abbas Emami
​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