nsmear, ismear and default ph linewidth output
Posted: Tue Sep 19, 2023 10:08 am
Dear all,
I want to vary the smearing \eta for different interpolated k-meshes in the phonon self energy (Eq1 in https://docs.epw-code.org/doc/Electron- ... pling.html) to check for convergence.
I guess nsmear, delta_smear are the correct flags to use.
If I do so, say nsmear=5; I'll get values for the related SE quantities for different smearing ismear in the std output:
as a fileoutput linewidth.phself.300.000K I only get the values for ismear=1. I tried to set verbosity=3, which is the proposed output mode or alpha linewidth calculations.
1) I know, I can parse it out of the std output, but maybe I missed a flag to have the files for all smearings?
2) Also are the smearings determined as ismear*delta_smear?
thanks a lot for your input,
Nicki
MLU/MPI Halle, Germany
I want to vary the smearing \eta for different interpolated k-meshes in the phonon self energy (Eq1 in https://docs.epw-code.org/doc/Electron- ... pling.html) to check for convergence.
I guess nsmear, delta_smear are the correct flags to use.
If I do so, say nsmear=5; I'll get values for the related SE quantities for different smearing ismear in the std output:
Code: Select all
ismear = 1 iq = 1 coord.: 0.00000 0.00000 0.00000 wt: 1.00000 Temp: 300.000K
-------------------------------------------------------------------
lambda___( 1 )= 0.000000 gamma___= ...
ismear = 2 iq = 1 coord.: 0.00000 0.00000 0.00000 wt: 1.00000 Temp: 300.000K
-------------------------------------------------------------------
lambda___( 1 )= 0.000000 gamma___= ...
1) I know, I can parse it out of the std output, but maybe I missed a flag to have the files for all smearings?
2) Also are the smearings determined as ismear*delta_smear?
thanks a lot for your input,
Nicki
MLU/MPI Halle, Germany