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<p>In addition, it 'might' be that you also need more than one
plasma frequency. However, it has been a long time since I ran
spin polarized optical calculation, so I don't remember for sure.
<br>
</p>
<p><br>
</p>
<p>I think there were plamsa frequencies from running both "x joint
-up" and "x joint -dn" from a spin polarized calculation:<br>
</p>
<p><br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16552.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16552.html</a></p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18325.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18325.html</a><br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12116.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12116.html</a><br>
</p>
<p><br>
</p>
<p>I think it was possible to have multiple plasma frequencies from
"x joint -up" (case.outputjointup) and "x joint -dn"
(case.outputjointdn) based on:<br>
</p>
<p><br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16645.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16645.html</a></p>
<p><br>
</p>
<p>After using addjoint-updn, I think I might have had to combine
all plasma frequencies from case.outputjointup and
case.outputjointdn in case.inkram for "x kram" to run without
error.<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 8/9/2020 5:05 AM, Tran, Fabien
wrote:<br>
</div>
<blockquote type="cite" cite="mid:1596971119024.29109@tuwien.ac.at">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<style type="text/css" style="display:none"><!--P{margin-top:0;margin-bottom:0;}</style>
<p>According to the user's guide, at the 5th line of abc.inkram a
value for each column in abc.injoint should be provided. Two
values are probably not enough because the code fails when it
reads this 5th line.<br>
</p>
<p><br>
</p>
<div style="color: rgb(33, 33, 33);">
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien
<a class="moz-txt-link-rfc2396E" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"><wien-bounces@zeus.theochem.tuwien.ac.at></a> on behalf of
Chukwuemeka Okoye <a class="moz-txt-link-rfc2396E" href="mailto:cmi.okoye@unn.edu.ng"><cmi.okoye@unn.edu.ng></a><br>
<b>Sent:</b> Sunday, August 9, 2020 11:36 AM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] Calculating x kram with
intra-band contribution</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div>Hi,</div>
<div>Please, here is abc.inkram:</div>
<div><br>
</div>
<div>0.1 Gamma: broadening of interband spectrum<br>
0.0 energy shift (scissors operator)<br>
1 add intraband contributions? yes/no: 1/0<br>
4.149 plasma frequencies (from joint, opt 6)<br>
0.20 0.2 Gammas for Drude terms <br>
</div>
<div><br>
</div>
<div>CMI Okoye<br>
</div>
<div><br>
</div>
<div>
<div>
<div>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div>
<div>
<div><i>------------------------------<br>
Chukwuemeka M I <b>Okoye</b><br>
</i></div>
<i>Department of Physics and
Astronomy,<br>
</i></div>
<i>University of Nigeria, <br>
</i></div>
<i>Nsukka, Enugu State,<br>
</i></div>
<i>Nigeria</i><br>
<div>Telephone: +234 7038766990<br>
</div>
<div>E-mail: <a
href="mailto:cmi.okoye@unn.edu.ng"
target="_blank" moz-do-not-send="true">cmi.okoye@unn.edu.ng</a><br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
</div>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Sun, Aug 9, 2020 at
10:21 AM Tran, Fabien <<a
href="mailto:fabien.tran@tuwien.ac.at"
moz-do-not-send="true">fabien.tran@tuwien.ac.at</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex; border-left:1px solid rgb(204,204,204);
padding-left:1ex">
<div dir="ltr" style="font-size:12pt; color:rgb(0,0,0);
background-color:rgb(255,255,255);
font-family:Calibri,Arial,Helvetica,sans-serif">
<p>The error message indicates that there is a problem
with your input file <span
style="color:rgb(33,33,33)">abc.inkram</span><span
style="color:rgb(33,33,33)">. Show us this file.</span></p>
<p><br>
</p>
<p><br>
</p>
<div style="color:rgb(33,33,33)">
<hr style="display:inline-block; width:98%">
<div id="gmail-m_4197037711740853068divRplyFwdMsg"
dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>From:</b>
Wien <<a
href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"
target="_blank" moz-do-not-send="true">wien-bounces@zeus.theochem.tuwien.ac.at</a>>
on behalf of Chukwuemeka Okoye <<a
href="mailto:cmi.okoye@unn.edu.ng"
target="_blank" moz-do-not-send="true">cmi.okoye@unn.edu.ng</a>><br>
<b>Sent:</b> Sunday, August 9, 2020 11:05 AM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] Calculating x kram with
intra-band contribution</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div>Hi, <br>
</div>
<div>Please find the error on the screen:</div>
<div>
<pre>xx
zz
Energy units: [eV]
Lorentzian broadening with gamma: 0.100000000000000 [eV]
3501 data points
ENERGY INCREMENT: 1.361000000000000E-002
forrtl: severe (59): list-directed I/O syntax error, unit 5, file /home/cmi/abc.inkram
Image PC Routine Line Source
kram 000000000040A2AB Unknown Unknown Unknown
kram 000000000042894B Unknown Unknown Unknown
kram 00000000004271B5 Unknown Unknown Unknown
kram 000000000040453C MAIN__ 179 kram.f
kram 0000000000403822 Unknown Unknown Unknown
<a href="http://libc-2.31.so" target="_blank" moz-do-not-send="true">libc-2.31.so</a> 0000152C6750E0B3 __libc_start_main Unknown Unknown
kram 000000000040372E Unknown Unknown Unknown
0.017u 0.005s 0:00.21 4.7% 0+0k 5328+0io 20pf+0w
error: command /home/cmi/wien2k/2k18v2/kram kram.def failed
</pre>
<pre>Thanks.
</pre>
<pre>CMI Okoye
</pre>
</div>
<div>
<div>
<div>
<div dir="ltr">
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div>
<div>
<div><i>------------------------------<br>
Chukwuemeka M I <b>Okoye</b><br>
</i></div>
<i>Department of Physics
and Astronomy,<br>
</i></div>
<i>University of Nigeria, <br>
</i></div>
<i>Nsukka, Enugu State,<br>
</i></div>
<i>Nigeria</i><br>
<div>Telephone: +234 7038766990<br>
</div>
<div>E-mail: <a
href="mailto:cmi.okoye@unn.edu.ng"
target="_blank"
moz-do-not-send="true">cmi.okoye@unn.edu.ng</a><br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
</div>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Sun, Aug 9,
2020 at 10:02 AM Tran, Fabien <<a
href="mailto:fabien.tran@tuwien.ac.at"
target="_blank" moz-do-not-send="true">fabien.tran@tuwien.ac.at</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px
0px 0px 0.8ex; border-left:1px solid
rgb(204,204,204); padding-left:1ex">
<div dir="ltr" style="font-size:12pt;
color:rgb(0,0,0);
background-color:rgb(255,255,255);
font-family:Calibri,Arial,Helvetica,sans-serif">
<p
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">Hi,<br>
</p>
<p
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:16px">What is the error message
(either on the screen or in kram.error)?<br>
</p>
<div><br>
</div>
<p><br>
</p>
<div style="color:rgb(33,33,33)">
<hr style="display:inline-block; width:98%">
<div
id="gmail-m_4197037711740853068gmail-m_-1646834562076579105divRplyFwdMsg"
dir="ltr">
<font style="font-size:11pt"
face="Calibri, sans-serif"
color="#000000"><b>From:</b> Wien <<a
href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank"
moz-do-not-send="true">wien-bounces@zeus.theochem.tuwien.ac.at</a>>
on behalf of Chukwuemeka Okoye <<a
href="mailto:cmi.okoye@unn.edu.ng"
target="_blank" moz-do-not-send="true">cmi.okoye@unn.edu.ng</a>><br>
<b>Sent:</b> Sunday, August 9, 2020
10:59 AM<br>
<b>To:</b> A Mailing list for WIEN2k
users<br>
<b>Subject:</b> [Wien] Calculating x
kram with intra-band contribution</font>
<div> </div>
</div>
<div>
<div dir="ltr"><br clear="all">
<div>
<div dir="ltr">
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div>
<div>
<div>
<div>Dear all,</div>
<div>I am trying
to calculate
optical
properties for a
spin-polarized
half-metal. x
optic, x joint (
with both
options 6 &
4 as specified)
all ran
smoothly.
Without
intra-band i.e 0
in line 3 of
inkram, x kram
executed
smoothly also.
However, when
intra-band
contribution is
added by using
'1' as input in
line 3 of
inkram, x kram
failed.</div>
<div>Please, I
need assistance
to overcome
this.</div>
<div>Regards</div>
<div>CMI Okoye</div>
<i>------------------------------<br>
Chukwuemeka M I
<b>Okoye</b><br>
</i></div>
<i>Department of
Physics and
Astronomy,<br>
</i></div>
<i>University of
Nigeria, <br>
</i></div>
<i>Nsukka, Enugu State,<br>
</i></div>
<i>Nigeria</i><br>
<div>Telephone: +234
7038766990<br>
</div>
<div>E-mail: <a
href="mailto:cmi.okoye@unn.edu.ng"
target="_blank"
moz-do-not-send="true">cmi.okoye@unn.edu.ng</a><br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</div>
</div>
</div>
</div>
</blockquote>
</div>
</div>
</div>
</blockquote>
<br>
<blockquote type="cite" cite="mid:1596971119024.29109@tuwien.ac.at">
</blockquote>
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