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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- --------------------------------------------------------- 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 --------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130512/3b6530bb/attachment.html