[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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