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

[Chan-Woo Lee]

Dear Jose:

You may find H psp from OPIUM website: http://opium.sourceforge.net/ . At
left below of the page, there are links for LDA and GGA psp library. We have
GGA psp for H, C and O. While there is no Cl psp, you can mix
Cl.pbe-n-van.UPF with these psp from the library. Hope this is helpful...


Chan-Woo 

-------
Chan-Woo Lee, Ph.D.
Postdoctoral Research Associate

Department of Chemistry
University of Pennsylvania
231 South 34th Street
Philadelphia, PA 19104-6323 

-----Original Message-----
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
Behalf Of Jose Alberto Pires Fernandes
Sent: Monday, February 06, 2012 5:56 PM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] pseudopotentials for C, H, O and Cl (Giuseppe
Mattioli)

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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