[Pw_forum] (no subject)
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
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
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