nonphysically large HF corrections
Posted: Thu May 20, 2021 9:21 am
Dear All,
I'm running Yambo to calculate the GW correction to the energy gap pf the "PbTe". The calculated HF corrections are unphysically high. While during the Yambo parameters convergence it was producing the reasonable values and once I replaced the parameters with the converged one I got unphysically high HF corrections which affects the size of gap dramatically-the expected gap in the presence of the spin-orbit interaction would be around 0.25 eV which now is about 4 eV. My Input and output (r_setup,input and output) files are attached. I will highly appreciate it if guide me on where does this issue comes from and how to fix it.
Thank you in advance.
Regards,
Vahid
I'm running Yambo to calculate the GW correction to the energy gap pf the "PbTe". The calculated HF corrections are unphysically high. While during the Yambo parameters convergence it was producing the reasonable values and once I replaced the parameters with the converged one I got unphysically high HF corrections which affects the size of gap dramatically-the expected gap in the presence of the spin-orbit interaction would be around 0.25 eV which now is about 4 eV. My Input and output (r_setup,input and output) files are attached. I will highly appreciate it if guide me on where does this issue comes from and how to fix it.
Thank you in advance.
Regards,
Vahid