[Pw_forum] ld1.x and test

[Dmitry Korotin]

Thank you

2006/5/26, Andrea Dal Corso <dalcorso at sissa.it>:
> Your test configuration is not the same as in the pseudopotential
> generation. You have 5 electrons in the test and 13 electrons in the
> pseudo generation.
>
> Try with:
>
>         configts(1) = '6s2 6p2 6p4 5f4 6d1 7s0'
>
> Best Regards,
>
> Andrea
>
>
> On Fri, 2006-05-26 at 11:11 +0600, Dmitry Korotin wrote:
> > Dear ESPRESSO users,
> > I'm trying to reproduce Np pseudopotential from the article PRB 66, 235112
> >
> > after pseudo-generation run I have following output:
> >      n l  j  nl             e AE (Ryd)       e PS (Ryd)   De AE-PS (Ryd)
> >      2 1 0.5 6P   1( 2.00)       -3.27104       -3.27129        0.00025
> >      2 1 1.5 6P   1( 4.00)       -2.55754       -2.55786        0.00032
> >      3 2 1.5 6D   1( 1.00)       -1.09034       -1.09045        0.00011
> >      3 2 2.5 6D   1( 0.00)       -1.03768       -1.03782        0.00014
> >      4 3 2.5 5F   1( 4.00)       -1.30480       -1.30299       -0.00181
> >      4 3 3.5 5F   1( 0.00)       -1.23331       -1.23252       -0.00079
> >      1 0 0.5 6S   1( 2.00)       -4.62634       -4.62636        0.00003
> > (De AE-PS (Ryd) seems ok)
> >
> > but after pseudo-test run with the same electrons configuration I have
> > following:
> >      n l  j  nl             e AE (Ryd)       e PS (Ryd)   De AE-PS (Ryd)
> >      4 3 2.5 5F   1( 4.00)       -1.30480       -9.85980        8.55500
> >      4 3 3.5 5F   1( 0.00)       -1.23331       -9.75683        8.52352
> >      3 2 1.5 6D   1( 1.00)       -1.09034       -8.00574        6.91540
> >      3 2 2.5 6D   1( 0.00)       -1.03768       -7.85645        6.81877
> >      1 0 0.5 7S   1( 0.00)       -1.12548      -12.93386       11.80838
> >
> > I think that results should be exactly the same and I confused.
> > Do you have any suggestions?
> >
> >
> > Thank you in advance,
> > Dmitry Korotin.
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> --
> Andrea Dal Corso                    Tel. 0039-040-3787428
> SISSA, Via Beirut 2/4               Fax. 0039-040-3787528
> 34014 Trieste (Italy)               e-mail: dalcorso at sissa.it
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>