[Pw_forum] Surface simulation....

Thiago Guerra guerrathiago at gmail.com
Tue Aug 24 23:18:59 CEST 2010

Dear QE users....

I have some doubts, not exactly related to QE but i need to solve these
problems to continue using the QE to finish my calculations on adsorption of
some molecules in MgO surface......

I want to simulate an MgO surface (slab) with 7x7 atoms in XxY axes and 6
atoms in Z axis.... I need the positions of the atoms to have my input file,
than i can make a "relax" calculation os this surface...

I tryed to get the MgO.cif file and make a supercell from it, but i had no

If you can help me with this i really appreciate....

And i need to know the multiplicity of this surface, how could i know it?

Sorry because i have basic questions, and thank you a lot....

Thiago Guerra
Mestrando - Programa de Pós Graduação em Engenharia de Defesa
Instituto Militar de Engenharia (IME)
Praça General Tibúrcio, 80
Praia Vermelha - Rio de Janeiro - RJ
CEP: 22290-270

Mobile: (21) 8444-9186
E-mail: guerrathiago at gmail.com
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