Re: ypp, Bands interpolation problem
Posted: Fri Nov 20, 2015 3:58 pm
Dear Daniele,
sorry for the late answer.
I restarted my MoS2 non-relativistic calculation from scratch, and i don't have problems. Sorry for the the late message.
But the MoS2 relativistic calculation with spin-orbit still has the problem of the conduction band with equal energy (with COHSEX and PPA).
When i look at the QP energies file of these spin-orbit calculations, the gamma energies seems to be correct to me. The last and and second last occupied bands are degenerate, and the gap at gamma point has the highest value.
Thanks,
Fabio
sorry for the late answer.
I restarted my MoS2 non-relativistic calculation from scratch, and i don't have problems. Sorry for the the late message.
But the MoS2 relativistic calculation with spin-orbit still has the problem of the conduction band with equal energy (with COHSEX and PPA).
When i look at the QP energies file of these spin-orbit calculations, the gamma energies seems to be correct to me. The last and and second last occupied bands are degenerate, and the gap at gamma point has the highest value.
Thanks,
Fabio