[Pw_forum] scf

Álvaro Alves asafis at yahoo.com.br
Thu Aug 13 23:43:15 CEST 2009


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, Álvaro Alves <asafis at yahoo.com.br> escreveu:

De: Álvaro 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 são os assuntos do momento no Yahoo! + Buscados: Top 10 - Celebridades - Música - Esportes
-----Anexo incorporado-----

_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum



      ____________________________________________________________________________________
Veja quais são os assuntos do momento no Yahoo! +Buscados
http://br.maisbuscados.yahoo.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090813/5b6243c3/attachment.html>


More information about the users mailing list