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>> 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> 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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