Dear Mike, I suppose, you should read an exciting paper "Pseudopotentials that work: From H to Pu" in Phys. Rev. B 26, 4199?4228 (1982) by G. B. Bachelet*, D. R. Hamann, and M. Schl?ter Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: mike at. <[email protected]> To: Pw_forum at pwscf.org Sent: Tue, March 22, 2011 7:11:02 PM Subject: [Pw_forum] core radius of pseudopotential for which matches real wave function hi, how can i tell the core radius ( cuttoff radius) , r_c , at which a pseudo potential is valid? ir for something like B.pz-vbc.UPF, how can i find out from which values the pseudo matches the *real* wavefunction? Regards M. O. ATAMBO. Undergrad , Moi University Chepkoilel University college Kenya. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110322/3a9ce31a/attachment.htm
