[Wien] SOC PDOS

[Peter Blaha]

First of all your sequence is anyway wrong, because you get a DOS 
WITHOUT spin-orbit. You need to add     -so   to the lapw2 steps.

And secondly, as I said before:

Instead of the   x lapw2 -qtl ...  steps, you need to use   the qtl 
program  (x qtl ....)

And NO: you cannot use configure_int

On 03/02/2016 10:31 AM, Paresh Chandra Rout wrote:
> 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 <mailto: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 <http://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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>     Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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