Checking VXCRLvcs convergence
Posted: Tue Nov 28, 2023 11:52 pm
Hello,
In the Hartree Fock tutorial, it recommends checking E_xc in the yambo output against a corresponding value in the quantum espresso output to confirm VXCRLvcs is large enough. The only possible corresponding value I see is "xc contribution", which is printed at the end of the scf run. For all of my runs, these values don't seem to match - the quantum espresso output is about -265 Ry, whereas in yambo it is about -196 Ry.
I also decided to check if these values match for a few other materials: Silicon, hBN, and MoS2. For the input files and pseudopotentials I used, for some reason the values matched for MoS2, but were very different for Silicon and hBN. What could be causing this difference? It doesn't seem like a convergence issue - for my material when VXCRLvcs goes from 200000 to 400000, the value of E_xc stays around -196 Ry.
I've attached my quantum espresso input and output for hBN, as well as the yambo output.
Best,
Miles
In the Hartree Fock tutorial, it recommends checking E_xc in the yambo output against a corresponding value in the quantum espresso output to confirm VXCRLvcs is large enough. The only possible corresponding value I see is "xc contribution", which is printed at the end of the scf run. For all of my runs, these values don't seem to match - the quantum espresso output is about -265 Ry, whereas in yambo it is about -196 Ry.
I also decided to check if these values match for a few other materials: Silicon, hBN, and MoS2. For the input files and pseudopotentials I used, for some reason the values matched for MoS2, but were very different for Silicon and hBN. What could be causing this difference? It doesn't seem like a convergence issue - for my material when VXCRLvcs goes from 200000 to 400000, the value of E_xc stays around -196 Ry.
I've attached my quantum espresso input and output for hBN, as well as the yambo output.
Best,
Miles