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it'a (0001) surface calculation with 12 layer + vacuum<br>
stefano de Gironcoli<br>
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On 05/12/2011 05:24 PM, Amin Torabi wrote:
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cite="mid:BANLkTi=KvZwXbCiu-Frmp+Q9L2Hd_x1K5w@mail.gmail.com"
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<pre wrap="">Dear all,
I have some problems in understanding the input file on page 27 of the
following tutorial:
<a class="moz-txt-link-freetext" href="http://www.ichec.ie/education_training/qe_workshop/material/02/tutorial_io.pdf">http://www.ichec.ie/education_training/qe_workshop/material/02/tutorial_io.pdf</a>
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!
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