The ABINIT Users Mailing List ( CLOSED )

[Andrew Johnson <andyjohnso@gmail.com>]

Dear all,

I am a newbie of GW calculation. Recently I've been
trying to do some GW calculation in InN but it was not successful.
There is a tutorial about Si which I followed up quite smoothly but InN
seems to be a tougher system to play with. 

It is to my understanding that in ABINIT GWA is initialized from the
LDA KS orbitals and energies, and the problem arises in InN since LDA
in fact predicts a negative band gap due to an overestimation of the pd
repulsion. That in consequence gives a bad initial starting point for
the rest GW calculation. Moreover, a significant change in the
dielectric properties from metal to semiconductors is expected. The
dielectric constant (since it's "metal") is too large to be printed out
in the output file (instead, it only prints *******). I even had
trouble with convergence test on the number of planewave to calculate
the screening. I wonder if GW calculation in ABINIT code is capable of
dealing with such a case where the substantial change from a metal to
semiconductor is anticipated. By the way, I use the FHI
pseudopotentials for N and In (4d semi-core included). Thanks.

Andrew