[Pw_forum] symmetry operations in vc-relax

yaoxinxin yaoxinxin at mail.sdu.edu.cn
Fri Mar 30 10:55:24 CEST 2007


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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