[Wien] choose ISPLIT in structure

[Soumen Bag]

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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