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: > 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! > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110512/255b0871/attachment.htm
