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<div class="moz-cite-prefix">Dear Lokanath,<br>
<br>
I dont know why you have just two outgoing columns in the
case.outputjointup.<br>
I always calculate full permittivity tensor from both case.inop
and the case.injoint. And it always works fine for me.<br>
<br>
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<br>
<br>
======= start of an example case.inop ========<br>
999999 1 number of k-points, first k-point <br>
-5.0 3.0 9999 Emin, Emax for matrix elements, NBvalMAX<br>
9 number of choices (columns in *outmat): 2: hex or
tetrag. case<br>
1 Re xx<br>
2<br>
3 Re zz<br>
4<br>
5<br>
6<br>
7<br>
8<br>
9<br>
OFF ON/OFF writes MME to unit 4<br>
<br>
Choices:<br>
1......Re <x><x><br>
2......Re <y><y><br>
3......Re <z><z><br>
4......Re <x><y><br>
5......Re <x><z><br>
6......Re <y><z><br>
7......Im <x><y><br>
8......Im <x><z><br>
9......Im <y><z><br>
========= end of an example case.inop ===========<br>
<br>
Maybe problem is, that you calculated three optical constants in
the case.inop, but asked for nine optical constants in the
case.injoint.<br>
<br>
With my regards<br>
<br>
Jaroslav<br>
<br>
<br>
On 04/10/17 03:18, lokanath patra wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAF286mDQL7uOd1+EZ=FYN38VMCi5Hy-Ri01r_yOAG0O+LJUs=Q@mail.gmail.com">
<div dir="ltr">Dear Karel and Hamrle,
<div><br>
</div>
<div>Thank you for your reply.</div>
<div><br>
</div>
<div>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:</div>
<div><br>
</div>
<div>(1)When I proceed with x joint -up (with switch 4 in
case.injoint) , the case.outputjointup file coming as follows</div>
<div>
<div><br>
</div>
<div># Energy [eV] Im_eps_xx Im_eps_zz</div>
<div><br>
</div>
<div> 0.00000 0.00000000E+00 0.00000000E+00</div>
<div> 0.01361 0.00000000E+00 0.00000000E+00</div>
<div> 0.02721 0.00000000E+00 0.00000000E+00</div>
<div> 0.04082 0.33667974E+02 0.97123076E+01</div>
<div> 0.05442 0.45512899E+02 0.14941513E+02</div>
<div> 0.06803 0.56560294E+02 0.25979180E+02</div>
<div> 0.08163 0.72797967E+02 0.51973076E+02</div>
<div> 0.09524 0.14197996E+03 0.13384727E+03</div>
<div> 0.10885 0.16008265E+03 0.16068757E+03</div>
<div> 0.12245 0.17348056E+03 0.18197670E+03</div>
<div> 0.13606 0.17206392E+03 0.18134116E+03</div>
<div> 0.14966 0.16432457E+03 0.17616364E+03</div>
<div> 0.16327 0.15422491E+03 0.16631451E+03</div>
</div>
<div>.............................................................................................</div>
<div><br>
</div>
<div>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?</div>
<div><br>
</div>
<div>Best Regards,</div>
<div>Lokanath</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Wed, Oct 4, 2017 at 4:00 AM,
Jaroslav Hamrle <span dir="ltr"><<a
href="mailto:hamrle@karlov.mff.cuni.cz" target="_blank"
moz-do-not-send="true">hamrle@karlov.mff.cuni.cz</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
<div class="m_-667033376143794408moz-cite-prefix">Hallo,<br>
<br>
to calculate optical properties of Ni, after calculating
electronic structure being spin-polarized and being with
spin-orbit, do:<br>
<br>
1) create both case.inop (your file looks correct) and
case.injoint<br>
<br>
Example of case.injoint is:<br>
==== example of case.injoint =======<br>
1 9999 9999 : LOWER,UPPER and
(optional) UPPER-VAL BANDINDEX<br>
0.0000 0.00100 1.0000 : EMIN DE EMAX FOR
ENERGYGRID IN ryd <br>
eV : output units eV / ryd
/ cm-1<br>
4 : SWITCH <br>
9 : NUMBER OF COLUMNS<br>
0.1 0.1 0.3 : BROADENING (FOR DRUDE
MODEL - switch 6,7 - <br>
ONLY)<br>
<br>
SWITCH:<br>
<br>
0...JOINTDOS FOR EACH BAND COMBINATION <br>
1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS<br>
2...DOS FOR EACH BAND <br>
3...DOS AS SUM OVER ALL BANDS<br>
4...Im(EPSILON) <br>
5...Im(EPSILON) for each band combination<br>
6...INTRABAND contributions<br>
7...INTRABAND contributions including band analysis<br>
===== end example case.injoint ====<br>
<br>
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.<br>
<br>
2a) when keeping the same k-mesh for optical
calculations as for electronic structure, do:<br>
<br>
x lapw2 -p -fermi -up -so <br>
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)<br>
x joint -up <br>
x kram -up<br>
<br>
2b) when you want mesh for optical calculations to be
finer, do:<br>
x kgen -so (to generate finer mesh) <br>
in third line in case.in2, change value of TETRA to be
101<br>
x lapw1 -p -up<br>
x lapw1 -p -dn<br>
x lapwso -up -p<br>
x lapw2 -p -fermi -up -so<br>
x optic -so -up -p <br>
x joint -up -p <br>
x kram -up<br>
<br>
<br>
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. <br>
<br>
Hoping it helps<br>
Best regards<br>
<br>
Jaro
<div>
<div class="h5"><br>
<br>
<br>
On 03/10/17 21:04, lokanath patra wrote:<br>
</div>
</div>
</div>
<blockquote type="cite">
<div>
<div class="h5">
<div dir="ltr">Dear Wien2K experts,
<div><br>
</div>
<div>I am trying to calculate the optical
properties of Ni with SO coupling. I have
prepared my case.inop file which looks like</div>
<div><br>
</div>
<div><br clear="all">
<div>
<div>99999 1 number of k-points, first
k-point</div>
<div>-5.0 3.0 9999 Emin, Emax for matrix
elements, NBvalMAX</div>
<div>3 number of choices (columns
in *outmat): 2: hex or tetrag. case</div>
<div>1 Re xx</div>
<div>3 Re zz</div>
<div>7 Im xy</div>
<div>OFF ON/OFF writes MME to unit
4</div>
</div>
<div><br>
</div>
<div>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.</div>
<div><br>
</div>
<div>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 ?</div>
<div><br>
</div>
<div>As I want to proceed with MOKE
calculations, I want the xy components also.
Please help me.</div>
<div><br>
</div>
<div>Best regards,</div>
<div><br>
</div>
<div>Lokanath</div>
<div><br>
</div>
-- <br>
<div
class="m_-667033376143794408gmail_signature">
<div dir="ltr">Lokanath Patra
<div>Ph.D Scholar</div>
<div>Dept. of Physics</div>
<div>School of Applied and Basic Sciences</div>
<div>Central University of Tamil Nadu</div>
<div>Thiruvarur</div>
<div>Tamil Nadu - 610101</div>
<div>Ph no - <a
href="tel:+91%2086758%2034507"
value="+918675834507" target="_blank"
moz-do-not-send="true">+91-8675834507</a></div>
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<pre class="m_-667033376143794408moz-signature" cols="72">--
------------------------------<wbr>------------------------------<wbr>------
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: <a class="m_-667033376143794408moz-txt-link-abbreviated" href="mailto:hamrle@karlov.mff.cuni.cz" target="_blank" moz-do-not-send="true">hamrle@karlov.mff.cuni.cz</a>
------------------------------<wbr>------------------------------<wbr>------ </pre>
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-- <br>
<div class="gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">Lokanath Patra
<div>Ph.D Scholar</div>
<div>Dept. of Physics</div>
<div>School of Applied and Basic Sciences</div>
<div>Central University of Tamil Nadu</div>
<div>Thiruvarur</div>
<div>Tamil Nadu - 610101</div>
<div>Ph no - +91-8675834507</div>
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<pre class="moz-signature" cols="72">--
------------------------------------------------------------------
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: <a class="moz-txt-link-abbreviated" href="mailto:hamrle@karlov.mff.cuni.cz">hamrle@karlov.mff.cuni.cz</a>
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