<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<p><font face="Times New Roman">Ok, probably we have to wait until
Prof. Blaha can have a look at it.</font></p>
<p><font face="Times New Roman">In the post for the spin-polarized
case, it looks like only opmain.f was corrected:<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">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16011.html</a></font><br>
</p>
Maybe this only fixed the sqrt(2) in the plasma frequency, but the
factor of 2 may be missing as you report.<br>
<br>
In the post for the non-spin polarized case, it looks like joint.f
may be where it was corrected with a factor of 2:<br>
<br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15724.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15724.html</a><br>
<br>
<div class="moz-cite-prefix">On 10/5/2017 1:57 AM, Jaroslav Hamrle
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:4fe0183d-af7e-625a-08ec-0b8c14136a61@karlov.mff.cuni.cz">
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
<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"
moz-do-not-send="true">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"
moz-do-not-send="true">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">
<meta http-equiv="Content-Type" content="text/html;
charset=utf-8">
<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">
<meta http-equiv="Content-Type" content="text/html;
charset=utf-8">
<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>
</blockquote>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Wien mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at" moz-do-not-send="true">Wien@zeus.theochem.tuwien.ac.at</a>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" moz-do-not-send="true">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
SEARCH the MAILING-LIST at: <a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" moz-do-not-send="true">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>
</pre>
</blockquote>
<p><br>
</p>
<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" moz-do-not-send="true">hamrle@karlov.mff.cuni.cz</a>
------------------------------------------------------------------ </pre>
</blockquote>
</body>
</html>