[Wien] Problem with SuperCell

2011-10-14 Thread van...@urisan.tche.br
--- Mensagem Original Assunto: manda isso para os caras do wien De: Tiago Mumbach tiagomumbach at gmail.com Data:Sex, Outubro 14, 2011 10:31 am Para:vandao at urisan.tche.br

[Wien] problem regarding supercell

2011-04-23 Thread Pooja Rana
Respected Prof. Blaha and dear WIEN2K users, Presently I am trying to define a supercell for Na(1-x) K(x) Cl type of compound with fcc structure (225 Fm-3m). But I am able to create the supercell but unable to define impurity position and composition ( x= 0.05, 0.1, 0.15, 0.2, ). If I