[Pw_forum] O.pw91-van_ak.UPF oxygen pseudopotential

[Paolo Giannozzi]

On Sep 5, 2009, at 16:18 , Bertrand SITAMTZE wrote:

> 1) The Rcut is set to 10.0000000. Is it not too high?

Rcut  = radius for norm conserving pseudization
>
Rcutus=radius for ultrasoft pseudization
For ultrasoft pseudopotentials generated using the Vanderbilt code,
only the latter is significant.

> 2) The pricipal quantum number of the 2S state is set to 2,
>    and I think  it should be 1.

it should be 1 when you generate the pseudopotential.

> Also, I would like you to confirm, as Lorenzo wrote some days ago,
> that a pseudowavefunction with opposite sign of that of all electron
> wavefunction is still valid

don't you trust Lorenzo on this issue? the overall sign of a radial
wavefunction is arbitrary (it depends on how the integration
algorithm starts the integration)

P.
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222