[Pw_forum] Total energy does not coverge with ecut

Paolo Giannozzi giannozz at democritos.it
Fri Nov 14 17:05:20 CET 2008

Timothy Mason wrote:

> I have not attempted your suggestion however I did trade out the PSPS 
> with different PSPSs.   I'm now using
>  Li.pz-n-vbc.UPF
>  N.pbe-rrkjus.UPF
>  H.pbe-rrkjus.UPF
> and they seem to converge nicely.
> is there problem with the ones I was using?   here they are for reference
> Li 6.941000 Li.pbe-n-van.UPF
> N 14.006740 N.pbe-van_ak.UPF
> H 1.007940 H.pbe-van_ak.UPF

hard to say, without an example

Paolo Giannozzi, Democritos and University of Udine, Italy

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