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Hi all, currently the EpwParser have the following parsing functions:
parse_stdout(): here we get code_version, allen_dynes, fermi_energy_coarse, max_eigenvalue
parse_a2f(): here we get spectral functions
parse_bands(): here we get interpolated electron/phonon bands.
Here are some comments on the existing parsing functions:
- for
parse_stdout(), we can extract more information, for example omega_log, lambda, etc. Note that there are changes of output file at EPW v6.0 so we may have an if statement according to code_version. - for
parse_bands(), when I was providing data for MC3D website I notice that theBandsDatadoesn't have label contained. In fact, theKpointsDataare parsed from band.eig/ph.freq files but not generated byseekpath. That is not convenient if we want to give a quick check when we export theBandsData. Maybe we can link the outputBandsDatawith the inputKpointsDatainstead of using the parsed one? - for the calculation of isotropic Tc, currently I have no idea whether it's better to put it as an independent
CalcFunctionor we put it inside the parser.
Besides, there are more files that I think are important and we should retrieve and parse.
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out/aiida.dos: electron density of states, to be parsed as anXyData. -
aiida.phdos(_proj): phonon density of states, to be parsed as anXyData. -
aiida.imag_iso_XX(XXfor temperature). These files don't exist if we use linearized Eliashberg equation. But isotropic calculation is not heavy. I would suggest using the full version instead of the linearized one in the future. So, this parsing function can be useful. These files should be parsed and merged into oneArrayData. -
aiida.imag_aniso_gap0_XX(XXfor temperature): anisotropic gap functions, to be parsed as anArrayData.
For the last two, the ArrayData should contain gap functions with temperatures as their keys. However, ArrayData doesn't allow float as keys. I substitute '.' with '-' to convert float numbers to string. For example, 1.0 is saved as '1_0'. It is a bit weird, but I have no better solution.
mbercx
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