[Pw_forum] Unit cell problem

Eyvaz Isaev eyvaz_isaev at yahoo.com
Wed Jun 2 23:15:14 CEST 2010

Dear Mohsen,

--- On Wed, 6/2/10, mohsen modaresi <modaresi.mohsen at gmail.com> wrote:
>I work on ZnS, I faced with a problem. When i use a unit cell with 2 atom >every things is OK and the bandstructure has a very good agreement with >previous calculation but when i use bigger unit cell every things go >wrong, Where is the problem of my calculation

Unclear, what is wrong. If you mean you have different band structure for 2-atomic and 16-atomic unit cells, there is nothing wrong. As you used 2x2x2 supercell, your band structure is downfolded (now you have a BZ which is 8 times smaller that the original BZ). 

Instead, you can compare DOS, they should be the same for the formula unit. 


Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
isaev at ifm.liu.se, eyvaz_isaev at yahoo.com



More information about the users mailing list