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Dear Marks<br>
<br>
We published recently a carefully study in which we discuss the
procedure to obtain accurate surface <br>
energies as a function of the slab thickness. The calculations were
done with the FP-LAPW method as <br>
implemented in WIEN. <br>
<br>
<b>J. L. F. Da Silva</b>, C. Stampfl, and M. Scheffler, <i>Converged
properties of clean metal surfaces by all-electron first-principles
calculations,</i> Surf. Sci. <b>600</b>, 703 (2006); 13 pages<br>
<br>
Furthermore, in a recent paper I discuss how the surface properties of
the Al surfaces converge with the <br>
slab thickness, however, using a different implementation of the
FP-LAPW method.<br>
<br>
<b>J. L. F. Da Silva</b>, <i>All-electron first-principles
calculations of clean surface properties of low-Miller-index Al surfaces</i>,
<a
href="http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=PRBMDO000071000019195416000001&idtype=cvips&gifs=yes"
target="_blank">Phys. Rev. B <b>71</b>, 195416 (2005)</a>; 12 pages.<br>
<br>
<b>J. L. F. Da Silva</b>, Cyrille Barreteau, Kurt Schroeder, and Stefan
Blügel, <i>All-electron first-principles investigations of the
energetics of vicinal Cu surfaces </i>, Phys. Rev. B <b>73</b>,
125402 (2006); 11 pages.<br>
<br>
I hope that this can help. Any comment or question concerning these
works are welcome.<br>
<br>
Best wishes<br>
Juarez<br>
<br>
<br>
L. D. Marks wrote:
<blockquote
cite="midPine.GHP.4.63.0603150704530.3745@risc4.numis.northwestern.edu"
type="cite">I want to check the convergence of a surface calculation
versus the slab thickness. The obvious way is to calculate the
difference
<br>
E_diff = E_slab2 - E_slab1 - n*E_bulk
<br>
where slab2 has n more layers than slab1. Unfortunately there is a
problem with this. For a conventional small cell bulk calculation,
RKMAX is rounded down (exact size depending upon the k-vector), so it's
not completely obvious what the RKMAX for the slabs should be and this
can make a big difference. I tried plotting E_bulk versus RKMAX and
interpolating, but I don't think I believe the results.
<br>
<br>
Has anyone worked through this in detail to find a viable method?
<br>
<br>
Note: if you have an old email address for me, please note that "nwu"
has
<br>
been changed to "northwestern".
<br>
-----------------------------------------------
<br>
Laurence Marks
<br>
Department of Materials Science and Engineering
<br>
MSE Rm 2036 Cook Hall
<br>
2220 N Campus Drive
<br>
Northwestern University
<br>
Evanston, IL 60201, USA
<br>
Tel: (847) 491-3996 Fax: (847) 491-7820
<br>
email: L-marks at northwestern dot edu
<br>
<a class="moz-txt-link-freetext" href="http://www.numis.northwestern.edu">http://www.numis.northwestern.edu</a>
<br>
-----------------------------------------------
<br>
<br>
_______________________________________________
<br>
Wien mailing list
<br>
<a class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<br>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
<br>
<br>
</blockquote>
<br>
<br>
<pre class="moz-signature" cols="72">--
===============================================================================
Dr. Juarez L. F. Da Silva
Humboldt-Universitaet zu Berlin
Institut fuer Chemie, Arbeitsgruppe Quantenchemie
Unter den Linden 6, D-10099 Berlin, Germany
Work place: Brook-Taylor-Str. 2, 12489 Berlin-Adlershof
Phone: +(49) 30-2093-7140
Fax: +(49) 30-2093-7136
e-mail: <a class="moz-txt-link-abbreviated" href="mailto:dasilvaj@chemie.hu-berlin.de">dasilvaj@chemie.hu-berlin.de</a>
<a class="moz-txt-link-freetext" href="http://www.geocities.com/dasilva_juarez">http://www.geocities.com/dasilva_juarez</a>
===============================================================================
</pre>
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