Dear all,
I found three files containing the Eliashberg function, "prefix.a2f", "prefix.a2f.01" and "prefix.a2f_iso". I also found that the file "prefix.a2f" and "prefix.a2f_iso" were generated only when "eliashberg=.true." is trigged. The e-ph constant printed in the three files are a little different. For example, the summed el-ph coupling in the files "prefix.a2f", "prefix.a2f.01" and "prefix.a2f_iso" are 4.5243227, 4.8310526 and 4.5243227. What's the differences among the three files?
Bests
The different between three A2F files generated by EPW
Moderator: stiwari
Re: The different between three A2F files generated by EPW
Hi,
The file *.a2f contains the Eliashberg spectral function as a function of frequency (meV), calculated using various smearing parameters (default number 10). This is calculated using Eqn. (11) in Computer Physics Communications 209 (2016) 116133.
The file *.a2f_iso contains the Eliashberg spectral function as a function of frequency (meV) . The second column is the Eliashberg spectral function corresponding to the first smearing value in *.a2f . The remaining columns in *.a2f_iso (3 x number of atoms) contain the mode-resolved Eliashberg spectral function (there is no specific information on which modes correspond to which atomic species).
The file *.a2f.01 contains the Eliashberg spectral function as a function of frequency (meV), calculated using various smearing parameters (default number 10). By default, this is calculated based on the expression for the phonon self-energy from Eqn. (9) in Computer Physics Communications 209 (2016) 116133. If you want to use Eqn. (11) and obtain the same value as in file *.a2f, you will need to set up the flag delta_approx = .true. in the input file along with the flags a2f=.true. and selfen_phon=.true.
Best,
Roxana
The file *.a2f contains the Eliashberg spectral function as a function of frequency (meV), calculated using various smearing parameters (default number 10). This is calculated using Eqn. (11) in Computer Physics Communications 209 (2016) 116133.
The file *.a2f_iso contains the Eliashberg spectral function as a function of frequency (meV) . The second column is the Eliashberg spectral function corresponding to the first smearing value in *.a2f . The remaining columns in *.a2f_iso (3 x number of atoms) contain the mode-resolved Eliashberg spectral function (there is no specific information on which modes correspond to which atomic species).
The file *.a2f.01 contains the Eliashberg spectral function as a function of frequency (meV), calculated using various smearing parameters (default number 10). By default, this is calculated based on the expression for the phonon self-energy from Eqn. (9) in Computer Physics Communications 209 (2016) 116133. If you want to use Eqn. (11) and obtain the same value as in file *.a2f, you will need to set up the flag delta_approx = .true. in the input file along with the flags a2f=.true. and selfen_phon=.true.
Best,
Roxana
Roxana Margine
Associate Professor
Department of Physics, Applied Physics and Astronomy
Binghamton University, State University of New York
Associate Professor
Department of Physics, Applied Physics and Astronomy
Binghamton University, State University of New York