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:[email protected]] 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. Jos? 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
