[Pw_forum] Ga 3d core electrons as valence electrons (fhi2upf)

[Francesco Antoniella]

Il gio, 2003-09-18 alle 07:38, Lu Frederic ha scritto:
> Dear PWscf users,
> 
> I am very sorry for previous E-mail format which is delivered by WebMail.
>  
> I have generated Ga 3d PP with FHI98PP, and check by band structure of 
> zb GaN with ABINIT. It seems ok. But when I use the same PP files to 
> transforms as UPF format, check it with PWscf, I got the wrong band structure.
Are you using nonlinear core correction? This is neglected in the
conversion so if you used it in the pseudo generation you will get a
somewath different pseudo than expected.
> 
> I have seen before in ABINIT, caused by impropriety of lloc value. I guess it's 
> same problem. It is not the problem of Ecut(ecutwfc).
> 
You will not find any lloc in UPF simply because this info is hidden
inside the conversion.
You must supply it by hand in the input of the converter.
> I can't find any variable to set lloc in UPF format. May be it is
locate somewhere else?
> 
> If someone has experiences to treat Ga 3d as valence electrons with PWscf, 
> Would you please to share your some recipes or knowhow ?
>