[Pw_forum] scf

[Huiqun Zhou]

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: Álvaro 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, 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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