[Wien] optical properties calculations?

[Jian-Xin Zhu]

Dear Peter,

Thank you very much for the clarification. I have some comments below
and your further inputs are greatly appreciated.

On Oct 14, 2010, at 11:44 PM, Peter Blaha wrote:

>> In the UG, page 147, I notice the following for the optical properties
>> calculations ----
>> 
>> In cases of non-spinpolarized calculations WITHOUT inversion symmetry
>> AND spin-orbit coupling,
>> one must do some tricks and “mimick” a spinpolarized calculation:
> 
> Sorry for the bad English. It should read:
> In cases of non-spinpolarized spin-orbit calculations WITHOUT inversion symmetry ....
> 
>> As I understand, the first sentence is saying that the case is non-spin
>> polarized but has no "Inversion symmetry" and no "spin-orbit coupling".
> 

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?

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?


>> 2/ Another question:
>> 
>> Does the current "OPTICS" support the LDA+U?
> 
> Yes.

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

not in the other lines. 

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?


Thank you very much for the instruction. 

Jianxin



> -- 
> Peter Blaha
> Inst.Materialchemie, TU Wien
> Getreidemarkt 9
> A-1060 Vienna
> Austria
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> Wien at zeus.theochem.tuwien.ac.at
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-- 
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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
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