[Pw_forum] problem with scf in ruthenium - textbook example

[Gabriele Sclauzero]

Dear Alexander,

> Ruthenium as attached at the end of the mail. My problem is the weird 
> non-convergence behaviour for the hexagonal system. Here the scf gets 
> numerically unstable (for US PP)

>     mixing_beta = 0.8, mixing_mode= 'plain'


have you considered reducing mixing_beta?

>     startingwfc='random'


Is there any reason behind this choice? In your case it just worsens the convergence, in my opinion.

>     nspin = 2, starting_magnetization(1)=0.0

Why do you perform spin-polarized calculations if you do not specify any starting magnetization?
Why so many bands? Your calculations will take much longer.

HTH

GS

P.S.: please include your affiliation in your messages



§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne