[Pw_forum] (no subject)

[Reza Behjatmanesh-Ardakani]

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
Address:
Department of Chemistry,
School of Science,
Payame Noor University (PNU),
Ardakan,
Yazd,
Iran.
E-mails: 
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.


P.
-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222 
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