I suggest that you use the options in tetra or qtl to separate your DOS, don't try and alter the isplit value.
--- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Partner of the CFW 100% gender equity project, www.cfw.org/100-percent Co-Editor, Acta Cryst A On Aug 25, 2016 07:11, "Soumen Bag" <soumenkr...@gmail.com> wrote: > Dear Experts, > > In my unit cell of Fe3O4 I have two NONEQUIV Fe atom. By default ISPLIT of > two atom are respectively 2 and 4. I need to see the partial dos of all the > d orbital, so i changed it manually to 5 for each atom. but when i did > init_lapw at point of x kgen structure get modified and ISPLIT again > automatically set back to default value. > > > > how one would choose the ISPLIT value of all the atoms?? > > > Thanks > > *Soumen Kumar Bag* > *Physical Science Dept.* > *IISC* > >
_______________________________________________ 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