[Pw_forum] Unit cell problem

Eyvaz Isaev eyvaz_isaev at yahoo.com
Thu Jun 3 18:53:58 CEST 2010

Dear Mohsen,

--- On Thu, 6/3/10, mohsen modaresi <modaresi.mohsen at gmail.com> wrote:

> The DOS for a unit cell with 2 atoms has a good (NOT
> excelent agreement) with reported one but DOS for calculation with
> 2*2*2 unit  cell has'nt ant resembelence to reported one.

This might mean that you have something different  structures. Ideal 2-atomic and 32-atomic supercell should have the same DOS per formula unit, the same shape.

Check your supercell construction.


IFM, Linkoping University, Sweden



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