[Pw_forum] higher cutoff, lower symmetry?
eyvaz_isaev at yahoo.com
Fri Aug 4 09:39:10 CEST 2006
Yes, sometime it happens and please have a look at the
mail archive to know why it happens and how to fix it.
--- lan haiping <lanhaiping at gmail.com> wrote:
> 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.
> 0.0000000 0.0000000 -0.5000000 in crystal
> warning: symmetry operation # 4 not allowed.
> fractional translation:
> 0.0000000 0.0000000 0.5000000 in crystal
> while no such warnings for 20.0 Ry cutoff
> Is it expected in PWSCF calculations ?
Do You Yahoo!?
Tired of spam? Yahoo! Mail has the best spam protection around
More information about the users