Dear Ari, Thank you so much for your help.
> http://qe-forge.org/gf/project/pslibrary/ pslibrary.1.0.0.tar.gz is great, which has now generated all what I need : > mito at asccmp177:~/pslibrary.1.0.0> ./make_all_ps > > mito at asccmp177:~/RashbaEffectInTI/QEspresso/pslibrary.1.0.0> ls > rel-pbe/PSEUDOPOTENTIALS/ | egrep '(Sb|Te)' > Sb.rel-pbe-dn-kjpaw_psl.1.0.0.UPF > Sb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF > Sb.rel-pbe-n-kjpaw_psl.1.0.0.UPF > Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF > Te.rel-pbe-dn-kjpaw_psl.1.0.0.UPF > Te.rel-pbe-dn-rrkjus_psl.1.0.0.UPF > Te.rel-pbe-n-kjpaw_psl.1.0.0.UPF > Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF I am really grateful that lots of people help me. with my best regards, Masa (3/17/14, 3:00 AM), Ari P Seitsonen wrote: > > Dear Masa, > > In case you didn't find the solution yet, this is an FAQ, one "easy" > answer is: > > http://qe-forge.org/gf/project/pslibrary/ > > Greetings, > > apsi > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- > > Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ > Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich > Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935 > > > On Fri, 14 Mar 2014, "Masakatsu ITO(??)" wrote: > >> Dear all, >> >> I need a fully relativistic pseudopotential for Sb >> so that I can simulate Sb2Te3 in the way which >> is described in a paper , M. Kim, C.H. Kim, H.-S. Kim, and >> J. Ihm, PNAS 109, 671 (2012). >> >> http://www.pnas.org/content/109/3/671.abstract >> >> >> In that paper, the authors wrote that they used >> Quantum Espresso with the fully relativistic pseudopotentials >> including spin-orbital coupling and a plane wave basis >> for Sb and Te. But the web site of Quantum Espresso >> pseudopotential >> http://www.quantum-espresso.org/pseudopotentials/ >> does not provide a fully relativistic pseudopotential for Sb. >> >> So I'd be really grateful if anybody send me that >> pseudopotential file. >> >> with my best regards, >> Masa >> >> Masakatsu ITO >> >> Green Nanoelectronics Collaborative Research Center >> National Institute of Advanced Industrial Science and Technology >> (AIST) >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140317/3b7819d9/attachment.html
