You must insert by hand the 'Ti' label in two files: yourespresso/PW/tabd.f90 yourespresso/PW/set_hubbard_l.f90
and recompile the code Giuseppe On Tuesday 22 June 2010 12:42:14 Iris Theophilou wrote: > Dear users, > I would like to perform a scf calulation for TiO2 with LDA+U and I get > the following error message: > psd = Ti > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >%%% from set_hubbard_l : error # 1 > pseudopotential not yet inserted > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >%%% > > stopping ... > I added to set_hubbard_l.f90 subroutine > "CASE( 'Ti' ) > ! > hubbard_l = 2 " > > but nothing changed. Can anyone help me with this? > Thank you in advance. > Iris Theophilou > PhD Student > National Center for Scientific Research "Demokritos" > Theoretical Physics of Multielectron and Magnetic Systems Group > Athens, > Greece > _______________________________________________ > 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 00016 - Monterotondo Stazione (RM) ? ? ? ? ? ? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ? ? ?E-mail: <giuseppe.mattioli at ism.cnr.it>
