[Wien] choose ISPLIT in structure

[Laurence Marks]

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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>



-- 
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