[Pw_forum] higher cutoff, lower symmetry?

[Eyvaz Isaev]

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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