On Sep 9, 2011, at 12:42 , lucking-pine wrote: > Zn Zn O O. > But the phdos.in of AlAs of example is > Al As, > and is not > Al Al As As. > Why?
wurtzite ZnO? 4 atoms per unit cell. Zincblende AlAs? 2 atoms per unit cell. What does the code expects in input? P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
