Dear Bramha, in J. Phys.: Condens. Matter 22 (2010) 055602 we did a similar calculation but we got pretty different numbers (see Table 2 of the reference). Maybe the states of Ga you applied U or alpha to are completely full. what is the value of l set for Ga in set_hubbard_l ? did you change that? also, for Ga, you better use a pseudo with 3d states in the valence rather than frozen in the core.
Matteo On Sun, Oct 7, 2012 at 7:31 AM, Bramha Pandey <pandey.bramha at gmail.com> wrote: > First of all thank you very much Dear Prof.Stefano. > I have change the input as ZB 'GaAs' structure and calculate the 'U' value > for both 'Ga' and 'As' which is given bellow. > But i wondered to see the 'U' value of 'Ga' 1010.79 which is quite large so > how can i figure out this is correct or wrong? > No of Atom U_Ga U_As > 2 1043.35792360332 2.87817590827985 > 16 1010.81003743078 2.82970777976411 > 54 1010.79529573193 2.82968584264055 > 128 1010.79528904780 2.82968583269392 > 250 1010.79528904476 2.82968583268940 > Any comment is welcome. > -- > Thanks and Regards > Bramha Prasad Pandey > Ph.D Student Indian School of Mines(ISM) > Dhanbad, INDIA. > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Matteo Cococcioni Department of Chemical Engineering and Materials Science, University of Minnesota 421 Washington Av. SE Minneapolis, MN 55455 Tel. +1 612 624 9056 Fax +1 612 626 7246
