If you have a small change in the atomic positions clmextrapol works well. For a large one you may have problems, and need to redo dstart.
For your case I would use the 89.5 angle. While Wien2k may not prefer it, it should work fine. Changing to 1-x is a big change. On Mar 29, 2011 5:50 AM, "Tomas Kana" <kana at seznam.cz> wrote: > Dear WIEN2k users, > > I know it is correct to run run_lapw for one structure, then to > do little changes in lattice parameters in structure file case.struct and then > remove broyden files and simple continue run_lapw (or runafm_lapw). > However, is this allowed in case that one has to change not only lattice parameters but as well > direct coordinates of atoms? > I have a monoclinic structure with one angle 90.4 degrees and after little deformation I come > to the next structure that should have the angle 89.5 degrees. But because WIEN2k prefers obtuse > angle for monoclinic lattices, I rather choose angle 90.5 degrees instead of 89.5 degrees and > change all the X direct coordinates of all atoms to 1-X. After this change of structure file, > can I still only remove broyden files and continue runafm_lapw or do I have to strictly run x dstart or clmextrapol_lapw before continuing runafm_lapw? > Thank you very much for answer > Tomas Kana > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110329/957e25c8/attachment.htm>