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
[email protected]
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/[email protected]/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: [email protected]
------------------------------------------------------------------
_______________________________________________
Wien mailing list
[email protected]
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/[email protected]/index.html
