[DFTB-Plus-User] Ask for help to resolve an error

[Bálint Aradi]

Dear Haniyeh,

The problem is the periodic bounday condition (PBC), not xTB. The Born 
model in DFTB+ only works for non-periodic systems so far.


Please, also note, that according to the error message, you have used 
the DFTB and not the xTB Hamiltonian. You have to specifify

Hamiltonian = xTB {
...
}

in the input in order to use the xTB Hamiltonian.

Best regards,

Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/

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