[Wien] optical properties calculations?

[Peter Blaha]

> 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
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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.at    WWW: http://info.tuwien.ac.at/theochem/
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