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Re: GW Bandstructure
Posted: Tue Dec 03, 2013 11:12 am
by fatimazahra
Dear Daniele
you will find the attached file " input and r-stup", for the r_HF_and_locXC_em1d_ppa_gw0 is empty
Re: GW Bandstructure
Posted: Tue Dec 03, 2013 11:31 am
by Daniele Varsano
Dear Fatima,
the problem is that the grid is not uniform, as you can read in the report of the setup, there is a warning complaining:
Code: Select all
[WARNING][RL indx] 2 equivalent points in the rlu grid found
[RL indx] X grid is not uniform. Gamma point only.
I do suggest you to use the automatic grid of quantum espresso, and not giving the kpoints by hand.
Next, if you want the band structure along a path, you should first converge your density with a scf calculation with a finer k-point sampling and next calculate the band structure using the the non self consistent "nscf" or "bands" run. In quantum espresso you can define your path using the tpiba_b variable. Anyway, take in mind that Yambo works for uniform grids.
Cheers,
Daniele
Re: GW Bandstructure
Posted: Tue Dec 03, 2013 12:10 pm
by fatimazahra
I already had the band structure in this path with appr GGA, but I also need this band with correction GW
thanks a lot for help