[Pw_forum] Relaxation of Cu100 with PBE pseudopotential

Alcantara Ortigoza, Marisol alcantar at phys.ksu.edu
Thu Feb 17 17:23:51 CET 2005

Dear Stefano,

Yes, you're right. That is the answer. For the "good" calculation (new
lattice constant) I was using ecutwfc = 30 and ecutrho = 240 ryd, while
for the "wrong" calculation (old lattice constant) I used the default
values (ecutwfc =25 ryd, ecutrho =100 ryd). So, after you mentioned the
ecutwfc I repeat the calculation with the old lattice constant but with
ecutwfc = 30 and ecutrho = 240 ryd. I found quite similar results to the
ones obtained with the new lattice constant; particularly the relaxation
of first and second layer are  almost the same (3.09% and 0.37%
respectively), although the bulk-like layers behaved a little bit
different. Stress is quite small too. I guess now I need to check the
convergence of the energy cutoff just to make sure I can relay on these

Thank you very much all of you.


-----Original Message-----
From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On
Behalf Of Stefano de Gironcoli
Sent: Tuesday, February 15, 2005 10:30 AM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Relaxation of Cu100 with PBE pseudopotential

What about convergence with respect to ecutwfc and ecutrho ? stefano

Alcantara Ortigoza, Marisol wrote:

>I used the default value for convergence threshold: 1e-6. And, for this
>threshold the wavefunction converged well.
>Thank you.

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