[Wien] Depositing atom positions

[Laurence Marks]

I want to make a general point on this list, namely the importance of
depositing atomic positions in a standard format (e.g. CIF) with
publications. I continue to see far too many DFT papers with a Figure and a
few selected bond lengths, but insufficient information for someone to
reproduce the results in detail. This is particularly true for surface
structures, but quite general in the DFT community.

If you submit a paper to the Wien2k publication list, I will urge you to
also deposit a CIF with it. (Sorry Karlheinz for the extra work.) There may
be other depositories that could be used; I know that Northwestern
University now has one as do many of the DOE labs in the US.

-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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