Dear Peter,
As a followup ---
I did a comparison study on a case of non-spin-polarized spin-orbit coupling
with my procedure and the tricks in the UG.
With my procedure,
x lapw1 -p
x lapwso -p
x lapw2 -c -so -p
x opticc -so -p
x joint
x kram
The results (case.symmat, case.outputjoint, and case.sigmak) for which I do cp
case.vsp case.vspdn are identical
to those results for which I don't do cp case.vsp case.vspdn.
I do find out the results (e.g., case.symmat) from my above procedure are
indeed different from
those with the tricks in the UG. (Interestingly, the plasma frequency are the
same.)
This difference is nothing to do with whether I do cp case.vsp case.vspdn
or not in my above procedure.
It must be due to something else.
But I have no clue where this difference arises.
In any way, with this observation, I will follow the tricks to do
the calculation for the cases of non-spin-polarized but with spin-orbit
coupling.
In the tricks, I will omit the step
cp case.weight case.weightdn
since I don't see case.weightdn will be used for
x opticc -so -up
x joint -up
x kram -up
Is it ok?
Thank you very much.
Jianxin
On Oct 17, 2010, at 11:55 PM, Peter Blaha wrote:
For the cases of non-spinpolarized spin-orbit coupling, I can also take the
following procedure to do the calculations ---
First change TOT to FERMI and also use TETRA with a value of 101.0 in
case.in2c
(run_lapw) options: -so -s lapw1 -e lcore -p
Thu Oct 14 21:44:00 MDT 2010 (x) lapw1 -p
Thu Oct 14 21:46:18 MDT 2010 (x) lapwso -p
Thu Oct 14 21:49:23 MDT 2010 (x) lapw2 -c -so -p
Thu Oct 14 21:49:28 MDT 2010 (x) lcore
Thu Oct 14 21:58:23 MDT 2010 (x) opticc -so -p
Thu Oct 14 22:05:58 MDT 2010 (x) joint
Thu Oct 14 22:30:37 MDT 2010 (x) kram
Is there anything wrong with my procedure?
Yes. You have to follow the advice in the UG.
Can I understand the purpose of the tricks mentioned in UG is to mimick
a spin polarized calculation ?
BTW, I did not use p-1/2 relaticvistic LOs in LAPWSO as warned in the UG.
Does the current version of OPTICS now support p-1/2 relativistic LOs?
No.
That's great. Will the following procedure do the job when a spin-polarized
spin-coupling LDA+U case is considered?
First change TOT to FERMI and also use TETRA with a value of 101.0 in
case.in2c
runsp_lapw -so -orb -s lapw1 -e lcore
x opticc -so -up
x joint -up
x kram -up
Please note I only add the -orb option in the line
runsp_lapw -so -orb -s lapw1 -e lcore
Ok.
For the forced non-spin polarized spin-orbit coupling LDA+U case, I
would simply replace the runsp_lapw by runsp_c_lapw. Does it make sense?
Yes.
--
P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW:
http://info.tuwien.ac.at/theochem/
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Jian-Xin Zhu, Ph.D
Theoretical Division, MS B262
Los Alamos National Laboratory
Los Alamos, New Mexico 87545
Phone: (505) 667 2363
Fax: (505) 665 4063
Email (main): jxzhu at lanl.gov
Email (backup): physjxzhu at gmail.com
URL: http://theory.lanl.gov
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