Dear Giuseppe, The U value you define in cp input file is in eV. there is a line to convert eV to au in the ldaU_init subroutine.
Best, Patrick On Wed, Mar 24, 2010 at 12:36 AM, Giuseppe Mattioli <giuseppe.mattioli at mlib.ism.cnr.it> wrote: > > Dear all > Does anybody know if the Hubbard_U(i) values that can be inserted in a CP > input file have to be expressed in eV (as in PW) or in Ry? Neither the CP > input manual, nor the cplib.f90 file, which contains the LDA+U routines used > by CP, nor the CP output helped me to answer the question... > > It seems that PW transforms the Hubbard_U(i) value provided by input (in eV) > > lda_plus_u=.true., > Hubbard_U(1)=7.07, > Hubbard_U(2)=5.9, > > in an internal Hubbard_U(i) value (in Ry) > > LDA+U calculation, Hubbard_lmax = 2 > atomic species L Hubbard U Hubbard alpha > Co 2 0.519635 0.000000 > O 1 0.433642 0.000000 > > Does CP perform a similar conversion? > > Thanks in advance > > Giuseppe > > -- > ******************************************************** > - 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> > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >
