[Pw_forum] scf

[Álvaro Alves]

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






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