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<div class="moz-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<br>
<br>
<br>
On 03/10/17 21:04, lokanath patra wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAF286mDKd22gSRk58SAdG08-LAdJ7owF8r42ShMMZhTCKGXwGg@mail.gmail.com">
<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="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>
</div>
</div>
</div>
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