[DFTB-Plus-User] Cell Parameters Optimization

Marcelo Zimmer mzsflores at gmail.com
Wed Jul 2 21:01:35 CEST 2008

Hi DFTB+ users,

I'm new on DFTB+ and I'm trying to run some tests on periodic systems,
however I couldn't find any flag for cell parameters optimization and I
could notice that they are don't change in any of my calculations. Is this
feature implemented on DFTB+ or do I have to perform such optimization by
manually varying those parameters in order to minimize, for instance the c/a
ratio for hexagonal cells?

Thank you in advance,

Marcelo Zimmer

Marcelo Zimmer S. Flores
(PhD Physics Student)

Universidade Estadual de Campinas - UNICAMP
Instituto de Fisica Gleb Wataghin - IFGW
Grupo de Solidos Organicos e Novos Materiais - GSONM
Departamento de Fisica Aplicada (DFA) - Room 61
Campinas - Sao Paulo - Brazil
Caixa Postal: 6165
zimmer at ifi.unicamp.br
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