[Pw_forum] symmetry operations in vc-relax

Eyvaz Isaev eyvaz_isaev at yahoo.com
Fri Mar 30 11:51:19 CEST 2007


Try  nosym=.true. (i.e. no symmetry is considered). Keyword nosym=.false. makes available all symmetry operations  specific for a crystal you consider. 


----- 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

   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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