[DFTB-Plus-User] Restart run and slakos parameters

Vi Lam ltv311996 at gmail.com
Mon Sep 28 05:49:49 CEST 2020


Dear all users,

I have 2 questions regarding the below problems:
1. About the slakos parameters, in case I want to run the geometry
optimization and band structure calculation of periodic boundary condition
system like graphene, I thought slakos parameters in pbc-0-3 folder would
be appropriate. However, in the dftp+ tutorial, slakos parameters in
mio-1-1 are used instead. So which parameter set is the right one ?
2. About the restart of dftb run, can I use the output of the 1st run as
the input for the 2nd run. For example, in the 1st run, the SCC is not
converged after 1000 iterations, I want to use the output of that 1st run
to continue the calculation of the 2nd run for more 1000 iterations, as the
total of 2000 iterations. Is it possible to do so ? If yes, I hope you can
tell me the proper process.

Sincerely and best regards,
Vi Lam
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