Did you check the absolute cell size for the two - minimize the energy w.r.t. size?
--- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi On Jan 29, 2016 04:38, "Pavel Ondračka" <pavel.ondra...@email.cz> wrote: > Laurence Marks píše v Pá 29. 01. 2016 v 04:22 -0600: > > Did you check for lattice parameter changes? A relatively small > > change for a single unit cell can translate to something larger. > > Unfortunately you need a reference compound, which is not so simple > > in your case. Perhaps test SiO2, TiO2 & a few simple similar > > compounds with the PAW & Wien2k. > > Yeah, some difference in cell size or positions was one of my suspects. > I usually use VESTA to read the structure file from PAW software, then > output to cif and use cif2struct to convert to struct and I was > suspecting that maybe somewhere in this process I lose precision. > So I've actually written a small python script to convert it directly > with full precision allowed by the struct format, however the result > were almost identical. > Regarding the test cases, we tested eg. with rutile (with one atom > slightly displaced to induce some forces) and the result were > comparable (few percent difference). > > Best regards > Pavel Ondračka > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://email@example.com/index.html >
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