[Wien] SOC PDOS

[Gavin Abo]

For example, did you set QSPLIT to -1 and L to 1 for 
p1/2(-1/2),p1/2(1/2) in case.inq as described in the QTL technical 
report ($WIENROOT/SRC_qtl/QTL-tehnical-report.pdf), which is mentioned 
in the UG.  Though, it might be easier to reference 
$WIENROOT/SRC_qtl/qtltext.f, where you can see p1/2(-1/2),p1/2(1/2) for 
txt(l=1,QSPLIT=-1):

        txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2), 
relativistic'

On 3/2/2016 11:31 PM, Paresh Chandra Rout wrote:
> 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
> 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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160303/2035d3d5/attachment.html>