Dear Helen A better solution: learn to generate PPs and everybody will ask you for collaboration...:-) Actually (and more seriously), it should not be difficult to use the generation data contained into the library Fe.pbe-sp-mt_gipaw.UPF file and create a brand new Fe.lda-sp-mt.UPF file with ld1.x (which is the QE executable to generate PPs). You can find a very nice guide to the PP generation in
yourQE/atomic_doc/pseudo-gen.pdf HTH Giuseppe On Tuesday 13 September 2011 11:11:07 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 -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? ? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ? ? ?I 00015 - Monterotondo Stazione (RM) ? ? ? ? ? ? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ? ? ?E-mail: <giuseppe.mattioli at ism.cnr.it>
