[Wien] Optical properties with SO coupling

[Jaroslav Hamrle]

Hallo,

to calculate optical properties of Ni, after calculating electronic 
structure being spin-polarized and being with spin-orbit, do:

1) create both case.inop (your file looks correct) and case.injoint

Example of case.injoint is:
==== example of case.injoint =======
     1  9999 9999              : LOWER,UPPER and (optional) UPPER-VAL 
BANDINDEX
    0.0000    0.00100   1.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV                            : output units  eV / ryd  / cm-1
      4                        : SWITCH
      9                        : NUMBER OF COLUMNS
    0.1  0.1  0.3              : BROADENING (FOR DRUDE MODEL - switch 6,7 -
ONLY)

SWITCH:

    0...JOINTDOS FOR EACH BAND COMBINATION
    1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
    2...DOS FOR EACH BAND
    3...DOS AS SUM OVER ALL BANDS
    4...Im(EPSILON)
    5...Im(EPSILON) for each band combination
    6...INTRABAND contributions
    7...INTRABAND contributions including band analysis
===== end example case.injoint ====

Now, you have to decide if you want to calculate optics at finer k-mesh 
than electronic structure, or the same mesh. In case electronic 
structure is calculated with k-mesh 30x30x30, it is good enough for Imxy 
and MOKE.

2a) when keeping the same k-mesh for optical calculations as for 
electronic structure, do:

   x lapw2 -p -fermi -up -so
   x optic -p -up -so   (your command in your email is opticc, i.e. 
complex variant of command optic; opticc should be used when the 
structure lacks point symmetry, which Ni does not)
   x joint -up
   x kram -up

2b) when you want mesh for optical calculations to be finer, do:
   x kgen -so (to generate finer mesh)
   in third line in case.in2, change value of TETRA to be 101
   x lapw1 -p -up
   x lapw1 -p -dn
   x lapwso -up -p
   x lapw2 -p -fermi -up -so
   x optic -so -up -p
   x joint -up -p
   x kram -up


3) When using w2k version 17.1, there is a bug in the function joint 
when electronic structure is spin-polarized case with so. In this case, 
all optical constant outgoing function joint have half values for w2k 
ver 17.1 compared to previous w2k versions. So either use w2k version 
16.1 or smaller, or with w2k version 17.1, simply multiply all optical 
constants by factor 2.

Hoping it helps
Best regards

Jaro


On 03/10/17 21:04, lokanath patra wrote:
> Dear Wien2K experts,
>
> I am trying to calculate the optical properties of Ni with SO 
> coupling. I have prepared my case.inop file which looks like
>
>
> 99999 1       number of k-points, first k-point
> -5.0 3.0 9999 Emin, Emax for matrix elements, NBvalMAX
> 3             number of choices (columns in *outmat): 2: hex or 
> tetrag. case
> 1             Re xx
> 3             Re zz
> 7             Im xy
> OFF           ON/OFF   writes MME to unit 4
>
> Then I proceeded with x opticc -so -up and got the three components 
> i.e. Re xx, Re zz and Im xy in case.symmatup file.
>
> From here, how should I proceed with the calculations so that I can 
> get all these components in the case.absorpup file after x kram -up ?
>
> As I want to proceed with MOKE calculations, I want the xy components 
> also. Please help me.
>
> Best regards,
>
> Lokanath
>
> -- 
> Lokanath Patra
> Ph.D Scholar
> Dept. of Physics
> School of Applied and Basic Sciences
> Central University of Tamil Nadu
> Thiruvarur
> Tamil Nadu - 610101
> Ph no - +91-8675834507
>
> <http://www.avg.com/email-signature?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> 
> 	Virus-free. www.avg.com 
> <http://www.avg.com/email-signature?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> 
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


-- 
------------------------------------------------------------------
Mgr. Jaroslav Hamrle, Ph.D.
Institute of Physics, room F232
Faculty of Mathematics and Physics
Charles University
Ke Karlovu 5
121 16 Prague
Czech Republic

tel: +420-95155 1340
email: hamrle at karlov.mff.cuni.cz
------------------------------------------------------------------

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20171004/7f918ad9/attachment.html>