[ase-users] (no subject)

[Filip Formalik]

Dear Benoit,

I now my calc set states:
Abinit(label='C', ecut=ene, ecutsm=0.5, kpts=[8, 8, 8], chksymbreak=0,
xc='PBE', pps='hgh', vdw_xc=5, nstep=500, toldfe=2.7e-7, diemac=12)
But in file C.files I have:
/home/Filip/Documents/abinit-psp/LDA_HGH/6c.4.hgh
so it seems that it still chooses the lda directory...

On Wed, Mar 16, 2016 at 10:39 PM, SKLENARD Benoit 242444 <
Benoit.SKLENARD at cea.fr> wrote:

> Dear Filip,
> You should add xc='PBE'. For example: Abinit(xc='PBE', pps='hgh').
> hth
> Benoît
> ________________________________________
> De : ase-users-bounces at listserv.fysik.dtu.dk [
> ase-users-bounces at listserv.fysik.dtu.dk] de la part de Filip Formalik [
> filip.formalik at gmail.com]
> Envoyé : mardi 15 mars 2016 16:39
> À : ase-users at listserv.fysik.dtu.dk
> Objet : [ase-users] (no subject)
>
> Hi,
> I'm using Abinit, and I want to use hgh pseudopotential but for pbe, not
> default lda. What should i write instead of pps='hgh' (which gives the lda
> pps)?
> Best regards,
> --
> Filip Formalik
> +48530491468
>



-- 
Filip Formalik
+48530491468
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