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

[Bálint Aradi]

Dear Filippo,

Sorry, the FillingsFromFile option is rather under-documented, as it is 
still kind of experimental.

The reading is done in the timeprop module:

https://github.com/dftbplus/dftbplus/blob/75478446f3ba2752b58491e0ab24e1b64bc4620e/src/dftbp/timedep/timeprop.F90#L2241-L2250

That means, you would have to specify the filling for every orbital in 
every spin channel, one filling per line. The orbital index is 
increasing faster, so if you have spin, the order would be the following:

f(orb1, spin1)
f(orb2, spin1)
...
f(orbN, spin1)
f(orb1, spin2)
..
f(orbN, spin2)

I hope, that helps a bit. Also thanks for the hint for the typo, we'll 
fix that.

Best regards,

Bálint


On 16.04.24 18:32, Filippo Balzaretti wrote:
> 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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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.uni-bremen.de/en/lmcqm/b-aradi


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