[Pw_forum] higher cutoff, lower symmetry?
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Fri Aug 4 09:39:10 CEST 2006
Hi,
Yes, sometime it happens and please have a look at the
mail archive to know why it happens and how to fix it.
Bests,
Eyvaz.
--- 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.
> 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
>
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