Dear Sir, Sorry for asking silly question. It was clearly mentioned in user guide and its shorted out. I overlooked it thought lapw2 will read case.inq file.
Thanks, *Soumen Kumar Bag* *Physical Science Dept.* *IISC* On Thu, Aug 25, 2016 at 8:13 PM, Laurence Marks <[email protected]> wrote: > Please read the user guide, and use simple logic. This is not a > question that a scientist should need help with. > > On Thu, Aug 25, 2016 at 8:34 AM, Soumen Bag <[email protected]> wrote: > > 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 > >> > > > > > > -- > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what > nobody else has thought", Albert Szent-Gyorgi > www.numis.northwestern.edu ; Corrosion in 4D: > MURI4D.numis.northwestern.edu > Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent > Co-Editor, Acta Cryst A > _______________________________________________ > 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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