[Pw_forum] R: Problems computing cholesky

[Giuseppe Mattioli]

Dear Carlo

> Also, with the same set of pseudopotentials I did a s.o. (lspinorb and noncolin = true) and a non-s.o. calculations, and the bandstructure is
> identical.

This is easier: to perform a spin-orbit calculation you need a fully relativistic pseudopotential, not a scalar-relativistic one. Try to apply the 
proper filter to the online library. Unfortunately there are no rel PPs for Cs and V in the library, and the generation of a rel PP is not as easy as 
that of a nonrel or srel one, afaik.

HTH

Giuseppe


On Wednesday, May 06, 2015 03:43:02 PM Carlo Motta wrote:
> Dear Lorenzo and Paolo,
> 
> thank you for getting me back on this.
> Actually, replacing the pseudopotential of V with V.pbe-sp-van.UPF (from the database) solves the problem. So, I am using norm-conserving
> pseudopotentials for O and Cs and ultrasoft pseudopotential for V. I read that mixing should not be a problem.
> 
> One thing is still concerning me: all the pseudopotentials are scalar-relativistic (as read from the database).
> V.pbe-sp-van.UPF
> O.pbe-mt.UPF
> Cs.pbe-mt_bw.UPF
> However, in the scf output I get:
> "At least one non s.o. pseudo"
> 
> Is that expected?
> 
> Also, with the same set of pseudopotentials I did a s.o. (lspinorb and noncolin = true) and a non-s.o. calculations, and the bandstructure is
> identical.
> 
> Many thanks again,
> --
> 
> Carlo Motta
> 
> PostDoc Researcher
> School of Physics and CRANN,          IE Mob.: +353 (0) 83440 8930
> Trinity College Dublin,                          IT Mob: +39 3286845055
> Dublin 2, IRELAND
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   Giuseppe Mattioli                            
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