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.
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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