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://firstname.lastname@example.org/index.html