[Pw_forum] PWscf can not find out symmetry operations!!!

[Yingli Niu]

I only found this feature at Gamma point, for other points I will test!

> On Aug 31, 2006, at 8:33 PM, Yingli Niu wrote:
>
> > >>   Then I ran scf. I use Norm-Conserving PP and chose
> > >> ecutwfc=3D70,ecutrho=3D600.
> >
> > >there is ABSOLUTELY no point in using ecutrho>ecutwfc with norm
> >
> > >conserving PP's
> >
> > I found that sometimes increasing ecutrho will make the acoustic
> > phonons at (0,0,0)
> > close to 0. So, I didn't use the default value ecutrho = 4* ecutwfc.
>
> I see! Good point! However: do other modes improve too?
> If so, please report.
>
> If not: why not? Is it worth to spend more computer time to get a
> good estimate of a number (0.0) that you know in advance?
>
> These are important points to understand, report, and discuss.
>
> Stefano
>
> >
> > Best Wishes!
> >
> > Yingli Niu
> >
>
> ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -
> Trieste
> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)