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I am trying to automate the DFTB calculation in DFTB+ for number of cif files.
For this I need to self-identify the maximum Angular Momentum needed in the input file, from a skf file.
Where exactly is it mentioned about the maximum angular momentum of an atom in the SKF file.
For example if I use a C-C.skf file, I write the maximum angular momentum as "p". Does this "p" changes as per the parameter set I use? or is it same for all the parameter set for element C?
Please let me know if my question is clear or not.
I would like to get a response as soon as possible.
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Hello DFTB community,
I am trying to automate the DFTB calculation in DFTB+ for number of cif files.
For this I need to self-identify the maximum Angular Momentum needed in the input file, from a skf file.
Where exactly is it mentioned about the maximum angular momentum of an atom in the SKF file.
For example if I use a C-C.skf file, I write the maximum angular momentum as "p". Does this "p" changes as per the parameter set I use? or is it same for all the parameter set for element C?
Please let me know if my question is clear or not.
I would like to get a response as soon as possible.
Thank you!
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