[Pw_forum] very large value 'U' obtained for 'GaAs' by linear response method
matteo at umn.edu
Sun Oct 7 16:40:42 CEST 2012
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.
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.
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