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
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
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
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
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
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
On Wed, Mar 2, 2016 at 2:24 PM, Peter Blaha
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:
I want to calculate PDOS in SOC case . I do
not know how to set
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
there. Can anybody guide me how to set bands
Any help would be highly appreciated.
Paresh Chandra Rout
Indian Institute of Science education and