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 P?s Gradua??o em Engenharia de Defesa Instituto Militar de Engenharia (IME) Pra?a General Tib?rcio, 80 Praia Vermelha - Rio de Janeiro - RJ CEP: 22290-270 Brazil Mobile: (21) 8444-9186 E-mail: guerrathiago at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100824/8db084f0/attachment.htm
