[Wien] Optical properties with SO coupling
lokanath patra
lokanath.patra007 at gmail.com
Wed Oct 4 03:18:07 CEST 2017
Dear Karel and Hamrle,
Thank you for your reply.
I have followed the steps already you have mentioned. I used switch 6 and
obtained the plasma frequency. Then used it in case.inkram as my system is
a metal. Then again I used switch 4 in case.injoint file and did the
calculations before proceeding for x kram -up. My question is as follows:
(1)When I proceed with x joint -up (with switch 4 in case.injoint) , the
case.outputjointup file coming as follows
# Energy [eV] Im_eps_xx Im_eps_zz
0.00000 0.00000000E+00 0.00000000E+00
0.01361 0.00000000E+00 0.00000000E+00
0.02721 0.00000000E+00 0.00000000E+00
0.04082 0.33667974E+02 0.97123076E+01
0.05442 0.45512899E+02 0.14941513E+02
0.06803 0.56560294E+02 0.25979180E+02
0.08163 0.72797967E+02 0.51973076E+02
0.09524 0.14197996E+03 0.13384727E+03
0.10885 0.16008265E+03 0.16068757E+03
0.12245 0.17348056E+03 0.18197670E+03
0.13606 0.17206392E+03 0.18134116E+03
0.14966 0.16432457E+03 0.17616364E+03
0.16327 0.15422491E+03 0.16631451E+03
.............................................................................................
Why there is no column for xy component when my case.symmatup has all the
three components? How to calculate epsilon or absorptivity in xy direction
also?
Best Regards,
Lokanath
On Wed, Oct 4, 2017 at 4:00 AM, Jaroslav Hamrle <hamrle at karlov.mff.cuni.cz>
wrote:
> 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 <+91%2086758%2034507>
>
>
> <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 listWien at zeus.theochem.tuwien.ac.athttp://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
> ------------------------------------------------------------------
>
>
> _______________________________________________
> 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 at zeus.theochem.tuwien.ac.at/index.html
>
>
--
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20171004/fbafdb70/attachment.html>
More information about the Wien
mailing list