Set up dftb lammps input file

[zhang-cloud77]

I do not know the pair format of lammps-atomistica input file. Could anyone tell me how to set up the in file of lammps with dftb potential?
I have tried hundreds of times of the pair_style and pair_coeff settings, but lammps tells me all of them were wrong.
for example, if I put the pbc-0-3 potential into /root/atomistica/src/notb (https://dftb.org/parameters/download) and changed the input of "https://github.com/Atomistica/atomistica/tree/master/examples/LAMMPS/liquid_silicon" into
pair_style atomistica TightBinding
pair_coeff * * /root/atomistica/src/notb/pbc-0-3/Si-Si.skf
or
pair_style atomistica TightBinding /root/atomistica/src/notb/pbc-0-3
pair_coeff * * Si

I cannot find an input example in atomistica package and in the internet.
Thanks!

[pastewka]

Hi @zhang-cloud77 - I don't remember myself how that works, but I think you need an additional file (params.dat?) that configures things on the Atomistica end.

However - the DFTB LAMMPS interface does not work in parallel and it does not support charge equilibration. For those reasons I strongly recommend using ASE + Atomistica if you want to use the DFTB/NOTB functionality. There is an examples scc_dftb.py that shows you how to use Atomistica from ASE.

[pastewka]

@aklemenz - do you remember how to use Atomistica DFTB with LAMMPS or have you ever used it in that combination? I know that it worked somehow, but I think it was very limited.