[Wien] Testing convergence with size for a surface

[Juarez L.F. Da Silva]

Dear Marks

We published recently a carefully study in which we discuss the 
procedure to obtain accurate surface
energies as a function of the slab thickness. The calculations were done 
with the FP-LAPW method as
implemented in WIEN.

*J. L. F. Da Silva*, C. Stampfl, and M. Scheffler, /Converged properties 
of clean metal surfaces by all-electron first-principles calculations,/ 
Surf. Sci. *600*, 703 (2006); 13 pages

Furthermore, in a recent paper I discuss how the surface properties of 
the Al surfaces converge with the
slab thickness, however, using a different implementation of the FP-LAPW 
method.

*J. L. F. Da Silva*, /All-electron first-principles calculations of 
clean surface properties of low-Miller-index Al surfaces/, Phys. Rev. B 
*71*, 195416 (2005) 
<http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=PRBMDO000071000019195416000001&idtype=cvips&gifs=yes>; 
12 pages.

*J. L. F. Da Silva*, Cyrille Barreteau, Kurt Schroeder, and Stefan 
Blügel, /All-electron first-principles investigations of the energetics 
of vicinal Cu surfaces /, Phys. Rev. B *73*, 125402 (2006); 11 pages.

I hope that this can help. Any comment or question concerning these 
works are welcome.

Best wishes
Juarez


L. D. Marks wrote:

> I want to check the convergence of a surface calculation versus the 
> slab thickness. The obvious way is to calculate the difference
>     E_diff = E_slab2 - E_slab1 - n*E_bulk
> 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.
>
> Has anyone worked through this in detail to find a viable method?
>
> Note: if you have an old email address for me, please note that "nwu" has
> been changed to "northwestern".
> -----------------------------------------------
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60201, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> http://www.numis.northwestern.edu
> -----------------------------------------------
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>


-- 
===============================================================================
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: dasilvaj at chemie.hu-berlin.de
http://www.geocities.com/dasilva_juarez
===============================================================================

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20060315/99ef6cc8/attachment.html