Dear Carlo > Also, with the same set of pseudopotentials I did a s.o. (lspinorb and > noncolin = true) and a non-s.o. calculations, and the bandstructure is > identical.
This is easier: to perform a spin-orbit calculation you need a fully relativistic pseudopotential, not a scalar-relativistic one. Try to apply the proper filter to the online library. Unfortunately there are no rel PPs for Cs and V in the library, and the generation of a rel PP is not as easy as that of a nonrel or srel one, afaik. HTH Giuseppe On Wednesday, May 06, 2015 03:43:02 PM Carlo Motta wrote: > Dear Lorenzo and Paolo, > > thank you for getting me back on this. > Actually, replacing the pseudopotential of V with V.pbe-sp-van.UPF (from the > database) solves the problem. So, I am using norm-conserving > pseudopotentials for O and Cs and ultrasoft pseudopotential for V. I read > that mixing should not be a problem. > > One thing is still concerning me: all the pseudopotentials are > scalar-relativistic (as read from the database). > V.pbe-sp-van.UPF > O.pbe-mt.UPF > Cs.pbe-mt_bw.UPF > However, in the scf output I get: > "At least one non s.o. pseudo" > > Is that expected? > > Also, with the same set of pseudopotentials I did a s.o. (lspinorb and > noncolin = true) and a non-s.o. calculations, and the bandstructure is > identical. > > Many thanks again, > -- > > Carlo Motta > > PostDoc Researcher > School of Physics and CRANN, IE Mob.: +353 (0) 83440 8930 > Trinity College Dublin, IT Mob: +39 3286845055 > Dublin 2, IRELAND > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ègaux en droits. Les distinctions sociales ne peuvent être fondèes que sur l'utilitè commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libertè, la propriètè, la sùretè et la rèsistance à l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM), Italy Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <[email protected]> http://www.ism.cnr.it/english/staff/mattiolig ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
