[Pw_forum] Regarding symmetry

[mohaddeseh abbasnejad]

Dear Dr. P. Giannozzi,

Thank you for your reply.

I understood my problem. I had set a wrong keyword for the target pressure.

Bests,
M.Abbasnejad


On Sat, May 11, 2013 at 9:57 PM, Paolo Giannozzi
<paolo.giannozzi at uniud.it>wrote:

> On Sat, 2013-05-11 at 11:34 +0430, mohaddeseh abbasnejad wrote:
>
> > I provided my structure with the space group P-62m , recognizing 12
> > symmetry. However, the symmetry changed to 4 during the variable cell
> > relaxation.
>
> this should not happen: the structural optimization conserves
> the symmetry, unless there is some numerical noise, or unless
> there is some symmetry-breaking constraint (e.g. fix the position
> of some atoms)
>
> > One more question: I tried to use the "press_conv_thr" keyword during
> > the variable cell relaxation to keep the pressure on my structure in
> > 160 GPa. However, it did not apply.
>
> what do you mean by "it did not apply"? the target pressure is not set
> by that variable.
>
> 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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-- 
---------------------------------------------------------

Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634  & Fax No.: +98 21 8800 4781
Cellphone: +98 917 731 7514
E-Mail:     m.abbasnejad at gmail.com
Website:  http://physics.ut.ac.ir

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