[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
> --------------------------------------------------------------------------
> 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
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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
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