[ase-users] (no subject)

[SKLENARD Benoit 242444]

Dear Filip,

 

I guess you have to set the ABINIT_PP_PATH environment variable to point to the location of your PBE pseudopotential. 

For example:

 

from ase.calculators.abinit import Abinit

import os

 

os.environ['ABINIT_PP_PATH'] = './psp/'

…

calc = Abinit(xc='PBE', pps='hgh')

…

 

where ./psp/ contains your PBE HGH pseudopotential. Incidentally, if you downloaded the pseudo from abinit website you should consider renaming it. In the case of C: 6c.4.hgh.

 

Regards,

 

Benoît

 

 

De : Filip Formalik [mailto:filip.formalik at gmail.com] 
Envoyé : jeudi 17 mars 2016 10:11
À : SKLENARD Benoit 242444 <Benoit.SKLENARD at cea.fr>
Cc : ase-users at listserv.fysik.dtu.dk
Objet : Re: [ase-users] (no subject)

 

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 <mailto: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 <mailto:ase-users-bounces at listserv.fysik.dtu.dk>  [ase-users-bounces at listserv.fysik.dtu.dk <mailto:ase-users-bounces at listserv.fysik.dtu.dk> ] de la part de Filip Formalik [filip.formalik at gmail.com <mailto:filip.formalik at gmail.com> ]
Envoyé : mardi 15 mars 2016 16:39
À : ase-users at listserv.fysik.dtu.dk <mailto: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 <tel:%2B48530491468> 





 

-- 

Filip Formalik

+48530491468

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