[Pw_forum] Regarding accuracy in total energy

[Duy Le]

On Tue, Apr 12, 2011 at 2:52 AM, Stefano de Gironcoli <degironc at sissa.it> wrote:
> change the format statements in electrons (label  9060 and the like) and
> converge energy accordingly.
Is this true? This solution will give you number of digits but how
about the accuracy as Shyam asked? Due to the numerical error, I don't
think we can get that accuracy.
BTW, you need also to set all convergence categories to 1.0D-10 at least.
> however ... why do you need more than 10 digits ?
Perhaps to calculate Lamb Shift :)
>

--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"
>
> On 04/12/2011 08:43 AM, Shyam Khambholja wrote:
>
> Dear all,
>
> I want to calculate total energy of compounds with accuarcy upto tenth digit
> after decimal point. what should I need to edit ?
>
> with thanks,
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>