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

[Axel Kohlmeyer]

2012/2/6 José Alberto Pires Fernandes <jafernandes at ua.pt>:
> 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.

H.blyp-vbc.UPF

is consistent with the "mt" potentials,
since it is a norm-conserving potential as well.


axel.

>
>
> José Fernandes
> Departamento de Quimica
> Universidade de Aveiro
> 3810-193 Aveiro
> Portugal
> Tel: +351234370720
> Fax: +351234370084
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-- 
Dr. Axel Kohlmeyer
akohlmey at gmail.com  http://goo.gl/1wk0

College of Science and Technology
Temple University, Philadelphia PA, USA.