Dear Mahdi You need to define a vacuum (about 10 Angstrom) in the z-direction where the oxygen adsorbs. It means that you should select a large value for C (the lattice parameter in z-direction) in your slab model.
Would you please modify the typo (*مهدی) *which was appeared as your name* *in the forum page. Many Thanks ** ** Best Wishes * Masoud Nahali PhD Student of Physical Chemistry Sharif University of Technology * Mahdi Wrote : > > Dear all, > how to define a unit cell for oxygen adsorbed on graphene in input file? > Mahdi, Faqiehnasiri, MSC, Guilan, Iran > > > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20101219/666e711e/attachment-0001.htm > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 42, Issue 32 > **************************************** > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101220/c10e9e1c/attachment.htm
