[Pw_forum] higher cutoff, lower symmetry?

lan haiping lanhaiping at gmail.com
Fri Aug 4 08:32:43 CEST 2006


Hi, All,

  I did 2 'relax' calculations for the same crystal structure with 2 cutoff
wfc : 20.0 Ry and 30.0 Ry.
The output of 30.0 Ry calculation gave such information :

    *  warning: symmetry operation #  2 not allowed.   fractional
translation:
       0.0000000  0.0000000 -0.5000000  in crystal coordinates
     warning: symmetry operation #  4 not allowed.   fractional translation:
       0.0000000  0.0000000  0.5000000  in crystal coordinates
*
while  no such warnings for 20.0 Ry cutoff calculation.

 Is it expected in PWSCF calculations ?

Regards,

Hai-Ping
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20060804/bec0611d/attachment.html>


More information about the users mailing list