[Pw_forum] Pt pseudopotential from atomic code

[Andrea Dal Corso]

The occupations must be those of the scalar relativistic case. For Pt
they become:
4
5D  3  2  8.00  0.00  2.10  2.40  1.50
5D  3  2  0.00 -0.20  2.10  2.40  1.50
6P  2  1  0.00 -0.00  3.30  3.30  0.50
6S  1  0  2.00  0.00  2.60  2.60  0.50

or you can also try the configuration:
4
5D  3  2  9.00  0.00  2.10  2.40  1.50
5D  3  2  0.00 -0.20  2.10  2.40  1.50
6P  2  1  0.00 -0.00  3.30  3.30  0.50
6S  1  0  1.00  0.00  2.60  2.60  0.50

Best Regards,

Andrea

On Wed, 2005-07-20 at 10:39 +0400, Sergey Lisenkov wrote:
> Dear PWscf users,
> 
>  I try to generate Pt pseudopotential using ld1.x code and example which is given in atomic_doc as test. This example with rel = 2 option (fully relativistic). I switch to rel=1 (scalar relativistic) and got the error: 'strange occupations'. What should I change in the input file else?
> 
>  Thanks,
>    Best wishes,
>      Sergey
> 
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Andrea Dal Corso                    Tel. 0039-040-3787428
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