[Wien] choose ISPLIT in structure

[Soumen Bag]

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 <L-marks at northwestern.edu>
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 <soumenkrbag at gmail.com> 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 <
> laurence.marks at gmail.com>
> > 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" <soumenkrbag at 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
> >>>
> >>
> >> _______________________________________________
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> >> Wien at zeus.theochem.tuwien.ac.at
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> >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/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
> _______________________________________________
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