Convergence and Fermi level/Wannierization/...
Posted: Tue Nov 07, 2017 4:30 pm
Hi everyone,
I have a few questions about the convergence of EPW calculations.
1) If I have a doped semiconductor, and I run convergence tests for a given Fermi level, do I need to redo the convergence tests if I change the Fermi level ? Or can I simply use the same input as before with another fermi_energy ?
2) If I do convergence tests on a material, and then change the wannier functions, are the tests still valid ? I think not because the integrals will depend on the wannierization as well as on the fine grids, but I'm not sure.
I guess my questions can be summed up as "do convergence tests on fine k/q-points grids and smearings depend only on the material and the properties that we are interested in ?"
Thanks for your help,
Guillaume
I have a few questions about the convergence of EPW calculations.
1) If I have a doped semiconductor, and I run convergence tests for a given Fermi level, do I need to redo the convergence tests if I change the Fermi level ? Or can I simply use the same input as before with another fermi_energy ?
2) If I do convergence tests on a material, and then change the wannier functions, are the tests still valid ? I think not because the integrals will depend on the wannierization as well as on the fine grids, but I'm not sure.
I guess my questions can be summed up as "do convergence tests on fine k/q-points grids and smearings depend only on the material and the properties that we are interested in ?"
Thanks for your help,
Guillaume