New wan2skeaf in Julia with energy unit conversion from eV to Ry #6
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npaulish
commented
Oct 31, 2023
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npaulish
commented
- Implement wan2skeaf in Julia
- Convert energies from eV to Ry in skeaf input files to get correct values of the cyclotron masses
- Allow automatic conversion of user defined Fermi energy from eV to Ry
- Allow to change the occupation prefactor for Fermi energy calculation to support SOC calculations
- Enable increasing tolerance in number of electrons when bisection algorithm to find Fermi energy doesn't converge
- Separate exit code when Fermi energy didn't converge within the upper limit of tolerance in number of electrons (0.001)
- Parse additional wan2skeaf output parameters
- Update tests and examples
- Remove unnecessary files
Now to write bxsfs for all bands either do not specify band_index
or set {"band_index" : -1}. Adapted aiida calculation and
wan2skeaf.py (!) accordingly. New output parameters for energies
closest to the Fermi level, if smearing specified, wan2skeaf.py
will write -1.0 (not implemented). Command line arguments of
wan2skeaf.py also changed to match the ones of wan2skeaf.jl:
-n for --num_electrons, -b for --band_index, -s for
--smearing_type, -w for --width_smearing (prev. smearing_value)
Ensured compatibility of wan2skeaf.jl with the workflow.
In wannierjl, added 2*pi factor for RUC vectors to match measured frequencies
Added energy conversion from eV to Ry in wan2skeaf.jl;
Added Fermi energy in eV to the output parameters;
Modified the parser accordingly.
…f.py description Fix in wan2skeaf.jl: convergence tolerance for num_electrons set to 1e-6 (default)
…band degeneracy. `occupation_prefactor` should be 1 for SOC calculation, 2 for non SOC calculation without magnetisation
- Modify wan2skeaf.jl such that only the energies written to bxsfs for SKEAF inputs are converted from eV to Ry. - Fermi energy and min and max band energies are kept in eV in the output for convenience (the units of the original bxsf file). - Fermi enery in Ry is also printed to the output. - Add `convert_fermi_energy_eV_to_Ry` flag to the input parameters for the SkeafCalculation and set it to `True` for default protocols. - This will allow directly specifying Fermi energy in eV when setting up a SkeafWorkChain, then the conversion will be done when preparing the SKEAF input file. - If Fermi energy for SKEAF calculations is specified in Ry, `convert_fermi_energy_eV_to_Ry` should be set to `False` to skip conversion. Remove the setup file for the wan2skeaf.jl code
…n the tolerance in number of electrons - Catch the error in `wan2skeaf.jl` and print it to the output file - Parse the error message and add new exit code (304) to Wan2skeafCalculation - Pass `tol_n_elec` parameter to `wan2skeaf.jl` suth that the tolerance in number of electrons can be controlled - Make `wan2skeaf.jl` output more verbose, print also the parameters that are actually used in the calculation - Parse additional wan2skeaf output to the `output_parameters`
qiaojunfeng
reviewed
Jun 4, 2024
utils/wan2skeaf.jl/wan2skeaf.jl
Outdated
| band_min = minimum(bxsf.E[ib:ib, :, :, :]) | ||
| band_max = maximum(bxsf.E[ib:ib, :, :, :]) | ||
| println("Min and max of band $ib : $band_min $band_max") | ||
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Thanks! Should be fixed now
* When Fermi energy doesn't converge within provided tolerance in number of electrons, increase the tolerance by a factor of 2 up to 0.001. * Print a warning if the initial tolerance is higher than 0.001 * Adjust the parser accordingly, add new output parameters: - `tol_n_electrons_initial` - `tol_n_electrons_final` Fix reference test file for SKEAF input parameters * Put `convert_fermi_energy_eV_to_Ry` parameter in the right place
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Fantastic, thanks! |
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