[Octopus-users] octopus warning

[fampl at usc.es]

BTW, I have also obtained the very annoying warning:

** Warning:
**   Eigenstate for l =  2 is not normalized
**   (abs(1 - norm) =     0.000031)
which disappears if the output is generated with the siesta format  
(psf) in the ape code, given, of course, the same input parameters  
than the upf format.

Best regards,
Manuel.

Citando Micael Oliveira <micael at teor.fis.uc.pt>:

> Dear Manuel,
>
>  Since version 3, besides the HGH pseudo-potentials, octopus only
> accepts pseudo-potentials including spin-orbit coupling in the UPF
> format.
>
>  The reason for this is that one needs j=1+1/2 and j=l-1/2 projectors
> and to compute then properly we need the j=l+1/2 and j=l-1/2 pseudo
> wave-functions. Since octopus does not include an atomic Dirac equation
> solver and since the psf format does not include the pseudo
> wave-functions, only the UPF format, which provides the projectors
> instead of the pseudo-potentials, allows for spin-orbit calculations.
>
>  Cheers,
>
> Micael
>
> fampl at usc.es wrote:
>> Dear ocotpus-users,
>>
>> The octopus3 gives the following warning:
>>
>> ** Warning:
>> **   Spin-orbit coupling for specie Pt is not available.
>>
>> The pseudopotential for platinum has been generated with the ATOM
>> program (usually used by siesta users). The pseudopotential has been
>> generated using a relativistic improved Truollier-Martins scheme. The
>> input, xyz and psf files are included as an attachment.
>>
>> Best Regards,
>> Manuel.
>>
>>
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>>
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