[Wien] SOC PDOS

[Paresh Chandra Rout]

Thank you  for the reply . I ran the following commands for the SOC pdos
x lapw1 -up -p
x lapw1 -dn -p
x lapwso -up -p
x lapw2 -qtl -up -p
x lapw2 -qtl -dn -p
x tetra -up -p
x tetra -dn -p

But my confusion is how to set the 1/2,3/2,5/2 values for various orbitals
(S,P,D) of different atom.
Can I run as *configure_int_lapw -b total 1 tot,
s1/2,s-1/2,p1/2,p-1/2,p3/2,d5/2,d3/2 *... manually . I did not find this in
UG.


On Wed, Mar 2, 2016 at 2:24 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> You have to use the    qtl program for that.
>
> Please read the UG how to set the input.
>
> And of course, you have to edit case.int manually and set the proper
> column values.
>
> On 03/02/2016 08:17 AM, Paresh Chandra Rout wrote:
>
>> Dear all,
>> I want to calculate PDOS in SOC case . I do not know how to set for the
>> various J-bands interactively like we are setting for the e-g and t-2g
>> bands
>> by running *configure_int_lapw -b *. I searched in UG but did not find
>> there. Can anybody guide me how to set bands for SOC interactively  ?
>> Any help would be highly appreciated.
>> w
>>
>> Kind Regards
>> Paresh Chandra Rout
>> Research Scolar
>> Indian Institute of Science education and Research Bhopal
>>
>>
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>>
> --
>
>                                       P.Blaha
> --------------------------------------------------------------------------
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