ABINIT Discussion Forums

Dear all

Is it technically and physically making sense to use the QPS file obtained by setting gwcalctyp=28 in the standard one-shot gw calculation for band interpolation with MLWFs scheme, instead of using the QPS file from the self-consistent gw. I've tried this and it seems to give the reasonable band structure of Si, with Eg around 1 eV.

Kind regards,
Thanusit.

Dear Thanusit

The QPS file contains the quasiparticle amplitudes and energies calculated by diagonalizing the
Hermitian part of the self energy sigma_ij in the bdgw subspace.
These results are close to the perturbative G0W0 output only when self-consistency has been
achieved.
In your case the code is using the self-consistent results of iteration number 1 for the wannier
interpolation hence
you interpolated band structure is not equivalent to the interpolation of the G0W0 energies.

Matteo