[Pw_forum] limit on atom count to compute total energy

Giovanni La Penna lapenna.giovanni at gmail.com
Fri Jan 14 14:07:31 CET 2011


It may be useful, for this system, exploiting:

www.dftb-plus.info

It is not open-source, but it is distributed for testing.
It allows relaxation and BO-MD for large systems with and without
PBC, with a tight-binding hamiltonian.

  Giovanni La Penna - Cnr of Italy, Iccom (Firenze)



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