[Wien] SOC PDOS

Peter Blaha pblaha at theochem.tuwien.ac.at
Thu Mar 3 18:14:44 CET 2016


I don't think it is that difficult, when you CAREFULLY read the UG or 
just use your common sense:

> 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 <http://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 <http://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

Yes, I agree, with this input it is picking only total, s,p and d. Guess 
why ??

A hint: in the second line there is a "4". What could it mean.

PS: You are really interested in the 20th atom ???

I would learn wien2k with some simple 1-2 atom examples. Just do fcc Th 
and plot the p1/2 and p3/2 semicore-DOS to learn how it goes.




> 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 <http://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
> <pareshchandra at iiserb.ac.in <mailto:pareshchandra at 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
>     <pblaha at theochem.tuwien.ac.at <mailto: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>
>             <mailto: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> <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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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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