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
<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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