[Pw_forum] ld1.x and test

[Andrea Dal Corso]

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.
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-- 
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