[Pw_forum] symmetry operations in vc-relax
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Fri Mar 30 11:51:19 CEST 2007
Hi,
Try nosym=.true. (i.e. no symmetry is considered). Keyword nosym=.false. makes available all symmetry operations specific for a crystal you consider.
Bests,
Eyvaz.
----- Original Message ----
From: yaoxinxin <yaoxinxin at mail.sdu.edu.cn>
To: pw_forum at pwscf.org
Sent: Friday, March 30, 2007 12:55:24 PM
Subject: [Pw_forum] symmetry operations in vc-relax
Hi,
I did vc-relax calculations and got some problems.
In the namelist &system, I set nosym=.false. . After one scf calculation, I got
an error as follows:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from checkallsym : error # 1
some of the original symmetry operations not satisfied
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
In the vc-relax calculation, the position of atoms are inevitably changed. Of
course, some symmetries are lost. How could I set parameters to avoid this error?
Thank you!
Xinxin Yao
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