[Wien] optical properties calculations?

[Jian-Xin Zhu]

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.at    WWW: 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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