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

[Nicola Marzari]

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 
http://www.quantum-espresso.org/wiki/index.php/Naming_convention_for_the_pseudopotential
and maybe do some reading on these different techniques.


			nicola



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
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-- 

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