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

[Stefano Baroni]

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)

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