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
wrote:
> Please read the us
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 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
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
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
4 matches
Mail list logo