Dear Dhirendra The hubbard_l and hubbard_occ variables identify the angular momentum channel and starting occupation of the electronic shell you are going to correct with U, respectively. In the case of Si, Ge and Sn the values are usually set to the same values of C (1 and 2.0), but remember that this correction of the p orbitals can, in principle, affect (with weird results) the behavior of s orbitals, which in covalent compounds like molecules (C), and group IV semiconductors (C, Si, Ge) are strongly mixed with p orbitals in the so-called hybridized sp, sp2, sp3,... orbitals. HTH
Giuseppe On Wednesday, May 20, 2015 11:32:31 PM DHIRENDRA VAIDYA wrote: > Hi all > > I am trying to use GGA+U in PWSCF. A similar approach as mentioned in > http://dx.doi.org/10.1063/1.3625939 > > Ge, Sn and Si are not listed in flib/set_hubbard_l.f90 and src/tabd.f90. > Can anyone suggest the 'hubbard_l' value to be set in set_hubbard_l.f90 and > 'hubbard_occ' in tabd.f90 for Ge, Sn and Si? > > Thanks > -- > Dhirendra ******************************************************** - 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: <giuseppe.matti...@ism.cnr.it> http://www.ism.cnr.it/english/staff/mattiolig ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
