[Pw_forum] pseudopotentials for C, H, O and Cl (Giuseppe Mattioli)

Nicola Marzari nicola.marzari at epfl.ch
Tue Feb 7 00:04:17 CET 2012

Dear Jose Fernandes,

the key issue is that the pseudopotentials should all be generated with 
the same exchange-correlation functional - and there are actually two
different H pseudopotentials available generated with BLYP.

So basically for Cl/C/O molecule you can do a BLYP calculation (or
a LDA calculation, or a PBE calculation, or a PW91 calculation).

For a given exchange correlation functional, there are different
technologies to generate the pseudopotential, and maybe this confused
the matter. They are named in "field 4" of the UPF convention - have a
look at this 
and maybe do some reading on these different techniques.


On 06/02/2012 23:56, José Alberto Pires Fernandes wrote:
> Hello Giuseppe
> Please considere that in
> http://www.quantum-espresso.org/pseudo.php
> the only pseudopotentials available for Cl are
> Cl.blyp-mt.UPF
> Cl.pw91-mt.UPF
> Cl.pz-bhs.UPF
> Cl.pbe-n-van.UPF
>   From these pseudopotentials I could find similar for C
> and O:
> C.blyp.mt.UPF
> and
> O.blyp.mt.UPF
> but no one in common for hydrogen.
> José Fernandes
> Departamento de Quimica
> Universidade de Aveiro
> 3810-193 Aveiro
> Portugal
> Tel: +351234370720
> Fax: +351234370084
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL

More information about the users mailing list