self consistency on wave functions
Posted: Tue Aug 29, 2023 4:03 pm
Hi,
I am currently trying to perform full self consistent GW calculations on double perovskites. The calculations are converging, however, the final GW band gaps are still dependent on the xc functional used. For example; using PBE, I get the final (after self consistency convergence) band gap of 2.65 eV, whereas with B3LYP, the band gap is 3.44 eV. I think this is because the self-consistency is only on Eigen values and not on the wave functions. Is there a way I can perform self consistency on wave functions using YAMBO? Are these calculations too expensive for perovskites? Please let me know.
Thanks and Best Regards,
Manaswita
I am currently trying to perform full self consistent GW calculations on double perovskites. The calculations are converging, however, the final GW band gaps are still dependent on the xc functional used. For example; using PBE, I get the final (after self consistency convergence) band gap of 2.65 eV, whereas with B3LYP, the band gap is 3.44 eV. I think this is because the self-consistency is only on Eigen values and not on the wave functions. Is there a way I can perform self consistency on wave functions using YAMBO? Are these calculations too expensive for perovskites? Please let me know.
Thanks and Best Regards,
Manaswita