[Wien] optical properties calculations?

[Jian-Xin Zhu]

Dear Peter, 

One more followup ---

If I put the case.symmat (from my procedure) and case.symmatup (from the tricks in the UG) data
together into a 3D plot. The difference is actually not dramatic. 

Thanks,

Jianxin
 

On Oct 19, 2010, at 10:02 AM, Jian-Xin Zhu wrote:

> 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/
>> --------------------------------------------------------------------------
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> -- 
> ###############################
> 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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-- 
###############################
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
###############################