[Pw_forum] LDA+U calculations in CP.x

[Patrick Sit]

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 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 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
>
>