MSR1a will probably not give sensible results in fsm mode. At the moment you will have to change TOT to FOR in all the case.in2* files beyond just case.inm. It still might not work.
At best it might bring you close, then you would switch to runsp. I suggest just using runfsm to get close in MSR1a, or after a nor.al run In principle you can run it, but I have never tried. I will test, probably next week. No promises. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Sat, Sep 10, 2022, 12:12 PM kadda AMARA <kamara...@gmail.com> wrote: > hi > I am trying to performe the structural optimization of the AFM magnetic > order of some A2BX6 vaccancy-ordred double perovskites systems > with Wien2k_21.1 compiled with intel compilers > the fsm calculation in MSR1a mode seems to not work, instead it run as > MSR1 mode althought the MSR1a mode is enabled ( case.inm) > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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