[Wien] Optical properties with SO coupling
Fecher, Gerhard
fecher at uni-mainz.de
Wed Oct 4 08:35:42 CEST 2017
I can not reproduce your problem, I always receive ALL columns that I ask for in case.inop
(indeed the number of columns in case.injoint should match)
did you change your case.inop between the steps you performed and forgot to change the number of choices ?
Ciao
Gerhard
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Dr. Gerhard H. Fecher
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Johannes Gutenberg - University
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and
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Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von lokanath patra [lokanath.patra007 at gmail.com]
Gesendet: Mittwoch, 4. Oktober 2017 03:18
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Optical properties with SO coupling
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<mailto: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
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Ph no - +91-8675834507
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