Alvaro,
I think you need to test total energy or total magnetization against degauss,
the value of degauss should be small enough to make total energy converge.
Huiqun Zhou
@Earth Sciences, Nanjing University, China
----- Original Message -----
From: ?lvaro Alves
To: PWSCF Forum
Sent: Friday, August 14, 2009 5:43 AM
Subject: Re: [Pw_forum] scf
Hello. I am doing a scf calculation system and uses degauss = 0.003 and
needed change it for 0001. With this new value, the calculation does not
converge. What may be happening?
Regards, Alvaro
A. S. Santos
--- Em qui, 13/8/09, ?lvaro Alves <asafis at yahoo.com.br> escreveu:
De: ?lvaro Alves <asafis at yahoo.com.br>
Assunto: [Pw_forum] scf
Para: "pw" <pw_forum at pwscf.org>
Data: Quinta-feira, 13 de Agosto de 2009, 17:30
Hello I am doing a scf calculation system and uses degauss =
0.003 and needed change it paar 0001. With this new value, the calculation does
not converge. What may be happening?
Regards, Alvaro
----------------------------------------------------------------------
Veja quais s?o os assuntos do momento no Yahoo! + Buscados: Top 10 -
Celebridades - M?sica - Esportes
-----Anexo incorporado-----
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum
------------------------------------------------------------------------------
Veja quais s?o os assuntos do momento no Yahoo! + Buscados: Top 10 -
Celebridades - M?sica - Esportes
------------------------------------------------------------------------------
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20090814/e9a7e156/attachment.htm
