Dear Lokanath,
I dont know why you have just two outgoing columns in the
case.outputjointup.
I always calculate full permittivity tensor from both case.inop and the
case.injoint. And it always works fine for me.
In the case of the case.inop, calculation of full optical tensor means
calculation of 10 columns (9 optical constant + one energy), with
case.injoint being as
======= start of an example case.inop ========
999999 1 number of k-points, first k-point
-5.0 3.0 9999 Emin, Emax for matrix elements, NBvalMAX
9 number of choices (columns in *outmat): 2: hex or tetrag. case
1 Re xx
2
3 Re zz
4
5
6
7
8
9
OFF ON/OFF writes MME to unit 4
Choices:
1......Re <x><x>
2......Re <y><y>
3......Re <z><z>
4......Re <x><y>
5......Re <x><z>
6......Re <y><z>
7......Im <x><y>
8......Im <x><z>
9......Im <y><z>
========= end of an example case.inop ===========
Maybe problem is, that you calculated three optical constants in the
case.inop, but asked for nine optical constants in the case.injoint.
With my regards
Jaroslav
On 04/10/17 03:18, lokanath patra wrote:
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
<ham...@karlov.mff.cuni.cz <mailto:ham...@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
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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
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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: ham...@karlov.mff.cuni.cz
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