[DFTB-Plus-User] Cell Parameters Optimization

Benjamin Hourahine benjamin.hourahine at strath.ac.uk
Thu Jul 3 10:09:01 CEST 2008

Hello Marcelo,

at the moment cell parameter optimisation isn't implemented, but
is on the planned feature list for the code.



    Dr. B. Hourahine, Department of Physics, SUPA, University of Strathclyde,
      John Anderson Building, 107 Rottenrow, Glasgow G4 0NG, United Kingdom
    Ph +44 141 548 2325 FAX +44 141 552 2891 benjamin.hourahine at strath.ac.uk

The University of Strathclyde is a Scottish registered charitable body, number SC015263

-----Original Message-----
From: dftb-plus-user-bounces at dftb-plus.info on behalf of Marcelo Zimmer
Sent: Wed 02/07/2008 20:01
To: dftb-plus-user at dftb-plus.info
Subject: [DFTB-Plus-User] Cell Parameters Optimization
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

More information about the DFTB-Plus-User mailing list