[DFTB-Plus-User] Information about the option "FillingsFromFile"

[Filippo Balzaretti]

Dear dftb+ community,

I am interested in using the FillingsFromFile option in the input file to manually change the GS occupation number. Unfortunately, I could not find any documentation on how this file should look like. Assuming that it was similar to the band.out file, I just tried to add the option into dftb_in.hsd and I copied band.out --> fillings.in, but then I get this error:

At line 1928 of file /Users/runner/miniforge3/conda-bld/dftbplus_1688588360503/work/_build/src/dftbp/timedep/timeprop.f90
Fortran runtime error: Bad real number in item 1 of list input

 Can you please provide an example or at least information about this fillings.in format for periodic systems? Thank you.

Best
Filippo Balzaretti

PS: in the manual, you have a typo of "fillings.ini" instead of "fillings.in".


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