[Wien] Different convergences in Non-SP and SP methods

Peter Blaha pblaha at theochem.tuwien.ac.at
Wed Jan 4 16:24:15 CET 2017


 From the plot you sent earlier the difference in these 2 calculations 
was 0.0001 Ry, not 0.001 !!??????

Of course, with your default convergence criterium these 2 calculations 
are the same.

On 01/04/2017 04:16 PM, Abderrahmane Reggad wrote:
> Thank you Dr Pieper for you answer
>
> According to the results with a difference of 0.001 Ry , can we
> considere the 2 calculations are the same ?
>
> Best regards
>
> --
> Mr: A.Reggad
> Laboratoire de Génie Physique
> Université Ibn Khaldoun - Tiaret
> Adresse: BP 144 AL ATTAF AIN DEFLA
> Tel: +213(0)561861963
> Algerie
>
>
>
>
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-- 

                                       P.Blaha
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