[Pw_forum] Surface simulation....

Cyrille Barreteau cyrille.barreteau at cea.fr
Wed Aug 25 07:23:23 CEST 2010

Your question is not very clear to me..
I guess you are trying to build your surface unit cell. If it is the 001 
surface this is pretty easy since MgO is cubic. If it is a more complex
surface (like a vicinal) you might have to take a pen and do some 
geometric drawing:-) or else write a little program that
generates the atomic coordinates automatically.
Once you have your atomic positions you will probably have to transform 
them again to make them fit the various pwscf formats:-)


Cyrille Barreteau  | phone : +33 (0)1 69 08 29 51
CEA Saclay         | fax   : +33 (0)1 69 08 84 46
IRAMIS, SPCSI      | email cyrille.barreteau at cea.fr
Batiment 462       |
91191 Gif sur Yvette Cedex  FRANCE

Thiago Guerra wrote:

> 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 success...
> 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
> Brazil
> Mobile: (21) 8444-9186
> E-mail: guerrathiago at gmail.com <mailto:guerrathiago at gmail.com>
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