Hi Sir, I did the calculation using *x qtl -p -so* . In the case.qtlup file
it's showing all kind of splitting. But I am unable to
configure it in case.int. It is only picking for total s,p,d  not
p1/2,p(-1/2)... etc while running x tetra . I edited the case.int file
manually as follows
-0.50   0.002   1.500  0.003   #Emin, DE, Emax, Gauss-Broad
  4   N   0.000                 #Number of DOS-cases,G/L/B broadening (Ry)
     0 1 total-DOS
     20 1 tot-O
     20 2 s-O
     20 3 p-O
     20 4 p1/2
     20 5 p-1/2
SUM: 0 2          # NUMBER OF SUMMATIONS, max-nr-of summands
2 5               # this sums dos-cases 2+5 from the input above

Kindly guide me how to set the case.int file such that It will pick up all
orbital split  values ( p1/2,p-1/2,d3/2,d5/2 ..) etc  in the x tetra
calculation.

On Wed, Mar 2, 2016 at 4:44 PM, Paresh Chandra Rout <
pareshchan...@iiserb.ac.in> wrote:

> 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 <pbl...@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
>>> <pbl...@theochem.tuwien.ac.at <mailto:pbl...@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
>>>     Email: bl...@theochem.tuwien.ac.at
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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: bl...@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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>
>
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