Thanks for reply I changed the case.inq file to have pdos for all the d orbitals.
-9.0 3.0 Emin Emax 3 number of atoms 1 5 0 0 iatom,qsplit,symmetrize,locrot 3 0 1 2 nL, l-values 2 5 0 0 iatom,qsplit,symmetrize,locrot 3 0 1 2 nL, l-values 3 5 0 0 iatom,qsplit,symmetrize,locrot 2 0 1 nL, l-values the run the lapw2 -qtl and then did configure_init_lapw. i was getting following option to choose Please enter the number of atom that you like to plot DOS? (default:1) 2 Select PDOS for Fe2 from: tot,s,p,pz,px+py,d,dz2,dx2y2+dxy,dxz+dyz,f (give a comma-separated list). Thanks, *Soumen Kumar Bag* *Physical Science Dept.* *IISC* On Thu, Aug 25, 2016 at 5:46 PM, Laurence Marks <[email protected]> wrote: > 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" <[email protected]> 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 > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > [email protected]/index.html > >
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