BandDOS: Add automatic adjustments of numbands to reach given energy ...#174
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janssenhenning wants to merge 2 commits intodevelopfrom
Open
BandDOS: Add automatic adjustments of numbands to reach given energy ...#174janssenhenning wants to merge 2 commits intodevelopfrom
janssenhenning wants to merge 2 commits intodevelopfrom
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... above efermi. If the code is compiled with HDF5 (since I do not want to get into bands text file parsing) and numbands is not set to all a parameter `bands_energy_above_fermi` can be given in the `wf_parameters` input to give a target energy. Then the numbands parameter is adjusted until either 1. The highest band minimum of the bandstructure is above the target 2. The given numbands has no more effect on the bands calculated Meaning it's essentially equivalent to `all`
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... above efermi. If the code is compiled with HDF5 (since I do not
want to get into bands text file parsing) and numbands is not set to all
a parameter
bands_energy_above_fermican be given in thewf_parametersinput to give a target energy. Then the numbandsparameter is adjusted until either
Meaning it's essentially equivalent to
allTODO: