Re: [Wien] SOC PDOS

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
<pareshchan...@iiserb.ac.in <mailto: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 <mailto: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>
<mailto:pbl...@theochem.tuwien.ac.at
<mailto:pbl...@theochem.tuwien.ac.at>>> wrote:

You have to use the    qtl program for that.

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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Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
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```
```
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