[Pw_forum] 12 Beryllium atoms in the unit cell
Stefano de Gironcoli
degironc at sissa.it
Thu May 12 17:28:42 CEST 2011
it'a (0001) surface calculation with 12 layer + vacuum
stefano de Gironcoli
On 05/12/2011 05:24 PM, Amin Torabi wrote:
> Dear all,
> I have some problems in understanding the input file on page 27 of the
> following tutorial:
> 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
> 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!
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