[Pw_forum] Testing pseudopotential

Julen Ibanez Azpiroz jibanez008 at ikasle.ehu.es
Mon Jun 20 09:21:23 CEST 2011

Hi Padmaja,

I think that in general it cannot be said that a PP is good or bad looking
just at the value you mention of AE-PS. Maybe you can try testing your PP in
some system in which you know the answer, for instance calculate the band
structure of bulk Cr and compare with known results. I see that in the
repository of QE PP there are a couple of scalar-relativistic Cr PP's, you
can check if their band structures match with yours (with lspinorb=.false.
in the case of your fully relat PP). Also you can try to compare this band
structure with some all-electron band structure. And finally, it is very
good to compare the lattice parameter obtained with your PP in bulk Cr with
the real value, I think they should differ at most in 5%. Hope this helps,


 Julen Ibañez Azpiroz
 Materia Kondentsatuaren Fisika Saila
 Zientzia eta Teknologia Fakultatea
 Euskal Herriko Unibertsitatea
 644 Posta Kutxatila, 48080 Bilbo, Spain

 Telefonoa: +34 946015326
 Mail: jibanez008 at ikasle.ehu.es
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