Dear all, I have some problems in understanding the input file on page 27 of the following tutorial: http://www.ichec.ie/education_training/qe_workshop/material/02/tutorial_io.pdf
My questions are: 1. According to Ashcroft & Mermin (p.77), Beryllium is a Hexagonal Closed Packed crystal with c/a=1.56(A). Now, why do we have celldm(3)=16.0 in this tutorial? 2. Why do we have 12 atoms in the unit cell? Can anyone give me a reference or a plain explanation on this unit cell? Thanks in advance! -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110512/da94aa18/attachment.htm
