[DFTB-Plus-User] Max Number of Atoms

Marcelo Zimmer mzsflores at gmail.com
Mon Oct 6 20:47:07 CEST 2008

Hello all DFTB+ users,

I`d like to know what is the maximum number of atoms that DFTB+ can carry on
calculation for a molecule. I`m trying to compute approx. 8,000 atoms and
I`m having unexpected error during the first SCC cycle. I`m trying to run
this job under 8 Intel(R) Xeon(R) CPU E5420 @ 2.50GHz with 16Gb of RAM.

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20081006/861ea1b5/attachment-0001.htm 

More information about the DFTB-Plus-User mailing list