[Pw_forum] (no subject)

Reza Behjatmanesh-Ardakani reza_b_m_a at yahoo.com
Wed Dec 11 19:47:26 CET 2013

Suppose, we have a simple fcc unit cell. Do we need to introduce one particle position (original particle) or 14 particles (8 on corners and 6 on the faces). I think only originals needed. Other particles can be produced by symmetry operators.

With the Best Regards

Reza Behjatmanesh-Ardakani
Associate Professor of Physical Chemistry
Department of Chemistry,
School of Science,
Payame Noor University (PNU),
1- reza_b_m_a at yahoo.com (preferred),
2- behjatmanesh at pnu.ac.ir, 
3- reza.b.m.a at gmail.com.

On Wednesday, December 11, 2013 7:19 PM, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote:
On Wed, 2013-12-11 at 07:12 -0800, Reza Behjatmanesh-Ardakani wrote:

> 1- For preparing the input file, if you introduce a symmetry in your
> input's structure, only original particles
>     should be defined in the input file. Is it right? 

no: you need to supply all atoms in a unit cell.

Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20131211/a359ae52/attachment.html>

More information about the users mailing list