Just realized the problem, for some reason the program was not calculating my primitive cell correctly, but now I used the LatticeVectors block and it was fixed.
Thanks for the help 2009/5/31 Edan Scriven <e...@physics.uq.edu.au> > I'm guessing the problem lies in your AtomicCoordinatesAndAtomicSpecies > block. Try removing the last two things in each line, i.e. > > instead of > >> 58.594000 47.254000 0.793000 3 N 1 >> > > use > >> 58.594000 47.254000 0.793000 3 >> > > > > Edan. > > On 30/05/2009, at 7:45 AM, Eric Perim wrote: > <snipped> > -- ========================================== Eric Perim Martins Universidade Estadual de Campinas - UNICAMP Instituto de Física Gleb Wataghin - IFGW Grupo de Sólidos Orgânicos e Novos Materiais - GSONM Departamento de Física Aplicada (DFA) - Sala 19 Campinas - São Paulo - Brasil CEP 13083-970 Telefone: (19)3521-0289 - Ramal 10289 MSN: pe...@nextwave.com.br ==========================================
