[Pw_forum] scf

spmmal spmmal at gmail.com
Thu Aug 13 22:38:06 CEST 2009


Álvaro Alves wrote:
> 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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Is there any general rule of setting parameters to make the SCF 
calculation  converge. Thanks.



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