[Pw_forum] PWscf can not find out symmetry operations!!!
niuyingli at gmail.com
Thu Aug 31 23:54:06 CEST 2006
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.
> > Best Wishes!
> > Yingli Niu
> Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -
> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
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