Dear Bertran, others more conversant with the UPF format might answer better (http://www.quantum-espresso.org/wiki/index.php/Unified_pseudopotential_format) but I suspect that a large Rcut means just that the ultrasoft pseudo was not generated starting from a norm-conserving pseudo, but directly from an all-electron calculation, and the principal quantum number is exactly what it says - i.e. the principal quantum number (of the all electron calculation).
Note that we found some oddities with the oxygen pseudopotential generated from David Vanderbilt's published table - we put a comment in the PBE version of it: http://quantum-espresso.org/pseudo/upfdetails.php?upf=O.pbe-van_bm.UPF The Bernd Meyer version above seems to have a smaller cutoff radius than the version converted by Axel (ak); still, I would be extra careful before using this, and consider instead the rrkj PBE pseudo of Andrea Dal Corso. I'd actually suggest to remove the O.pbe-van_bm.UPF from the pseudo table, alhough not sure what to do on the pw91-van_ak . nicola Bertrand SITAMTZE wrote: > Dear all, > > I wanted to use the pseudopotential "O.pw91-van_ak.UPF" downloaded > from the QE espresso web site.. But there is something strange: In the > human-readable section > of the file, there are two unusual things: > > 1) The Rcut is set to 10.0000000. Is it not too high? According to me, > this number should be between 0..90 and 1.20 > 2) The pricipal quantum number of the 2S state is set to 2, > and I think it should be 1. > > I would like you to shed more light on this issue. > A comment from somebody who has already use this pseudopotential is > welcomed. > > 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 > > Thanks for your reaction > > > ******************** > Bertrand SITAMTZE > PhD Student > Department of physics > University of Yaound? I-Cameroon > ************************ > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- --------------------------------------------------------------------- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu
