On Tue, 13 Sep 2011 12:11:07 +0300 helen at fh.huji.ac.il wrote: > Dear QE users, > I need a LDA norm-conserving pseudopotential for Fe, and later for > transition metals in general. In the quantum-espresso library I > found a PBE norm-conserving pseudo-potential : > Fe.pbe-sp-mt_gipaw.UPF . Does anyone know where I can obtain a LDA > norm-conserving Fe pseudo-potential, in a format which pwscf can use? > (I saw there are libraries in a different format in abinit.org) > Thank you for your help, > Dr. Helen Eisenberg, > Post-doc, Fritz-Haber Research Center, Hebrew University, Jerusalem > > > ---------------------------------------------------------------- > This message was sent using IMP, the Internet Messaging Program. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
Dear Helen If you have a abinit format PP, you can convert it to pwscf format by the tools fhi2upf in upftools/ directory. I suggest you read http://www.quantum-espresso.org/pseudo-notes.php for more information. Good luck! Pengju Ren
