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<div class="moz-cite-prefix">Dear Gavin,<br>
<br>
I will describe my observation:<br>
I have calculated optical (epzz) and magneto-optical (K, for
example K=epxy for M001) spectra of permittivity elements for bcc
Fe.<br>
The electronic structure calculations are spin polarized, with
spin-orbit, run by commands:<br>
<br>
runsp_lapw -p<br>
runsp_lapw -p -so -cc 0.000001 -ec 0.0000001 -s lapw1<br>
x lapw2 -p -fermi -up -so <br>
x optic -p -up -so<br>
x joint -p -up <br>
<br>
For w2k version 16.1, the calculated spectra corresponds to the
experimental spectra (for both epzz and K).<br>
For w2k version 17.1, the calculated spectra are half-value for
both epzz and K, compared to the experiment.<br>
<br>
Figures comparing spectra are here:<br>
<br>
<a class="moz-txt-link-freetext" href="http://alma.karlov.mff.cuni.cz/hamrle/w2kfig/Fe_Imepzz_compare.pdf">http://alma.karlov.mff.cuni.cz/hamrle/w2kfig/Fe_Imepzz_compare.pdf</a><br>
<a class="moz-txt-link-freetext" href="http://alma.karlov.mff.cuni.cz/hamrle/w2kfig/Fe_ReK_compare.pdf">http://alma.karlov.mff.cuni.cz/hamrle/w2kfig/Fe_ReK_compare.pdf</a><br>
<br>
In this example, I used permittivity spectra read directly from
case.jointup files (I do not use output of kram).<br>
In the figures: <br>
- solid (noisy) line is output from case.jointup<br>
- the symbols are smeared spectra<br>
- black '+' are the experimental spectra<br>
- blue 'o' and red 'x' are spectra calculated by w2k version 17<br>
- green '+' and yellow '*' are spectra calculated by w2k version
16 <br>
- y-axis denotes permittivity*E (in eV). <br>
<br>
That is why I have concluded that joint function in w2k version 17
has a bug in calculation of the optical permittivity. But I have
not tested non-magnetic cases, I did it only for bcc Fe (sp+so).<br>
<br>
Hoping it helps.<br>
If I can help more, please let me know..<br>
<br>
With my regards<br>
<br>
Jaro<br>
<br>
<br>
<br>
On 04/10/17 16:40, Gavin Abo wrote:<br>
</div>
<blockquote type="cite"
cite="mid:7722c02c-606c-a750-0561-5291a2a4038e@crimson.ua.edu">
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<p><font face="Times New Roman">Dear Jaro,<br>
</font></p>
<p><font face="Times New Roman">I thought the spin-polarized SO
optic normalization was broken in older versions of WIEN2k and
was fixed in 17.1:<br>
</font></p>
<p><font face="Times New Roman"><a class="moz-txt-link-freetext"
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16011.html"
moz-do-not-send="true">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16011.html</a></font><br>
</p>
Is it still broken?<br>
<br>
Kind Regards,<br>
<br>
Gavin<br>
<br>
<div class="moz-cite-prefix">On 10/3/2017 4:30 PM, Jaroslav Hamrle
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:8f784980-3ef5-e081-92c6-a7b13e43d91b@karlov.mff.cuni.cz">
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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>
</div>
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<br>
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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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