[Octopus-users] octopus warning

[Micael Oliveira]

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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