[Pw_forum] scf

Álvaro Alves asafis at yahoo.com.br
Thu Aug 13 22:30:41 CEST 2009


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
http://br.maisbuscados.yahoo.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090813/883fbee6/attachment.html>


More information about the users mailing list