[Pw_forum] question related to ATOMIC POSITIONS

[Eyvaz Isaev]

Dear Kim,

--- On Thu, 9/4/08, ski2 at mail.uh.edu <ski2 at mail.uh.edu> wrote:
> I am a new user. 

Welcome!

> I have a quick question in terms of structure input
> preparation. There is no choice to specify a space 
> group of a system. So, I assume that, in 
> ATOMIC_POSITIONS, all atomic positions in a primitive 
> cell must be included in the script file, although 
> there are symmetrically equivalent atoms.
> Am I right?

A quick answer: yes.

All atoms in the unit cell you have chosen should be specified. Even they are equivalent by symmetry. 

Bests,
Eyvaz.

> Best Wishes,
> Sang-Hwan Kim 
> 
> 
> 
> 
> 
> Department of Chemistry
> University of Houston
> 136 Fleming Building
> Houston, TX 77204-5003
> _______________________________________________
-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com



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