[Wien] SOC PDOS

[Paresh Chandra Rout]

Hello Sir, I read the UG and  followed the steps you had suggested . But
one thing I found in my case.inq file is that
the QSPLIT value is -2 for all the atom, which is for general dos as per UG
. Shall I modify it to 0 or -1 as mentioned in UG ? Can you little bit
explain what it does basically ?

On Wed, Mar 2, 2016 at 3:08 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> 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
>>
>> --------------------------------------------------------------------------
>>     Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>     Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
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> --
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> 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
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