<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body>
<p><font face="Times New Roman">It is recommended to use WIEN2k 19.2
rather than the 18.2 that you are using. As you should see on
the WIEN2k updates page [ </font><font face="Times New Roman"><font
face="Times New Roman"><font face="Times New Roman"><a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/updates/">http://susi.theochem.tuwien.ac.at/reg_user/updates/</a>
</font></font>], there was a bug (possibly a very important
one) found in the joint program for optical calculations for
WIEN2k versions prior to WIEN2k 19.1. For which you see the
problem was corrected under WIEN2k 19.1:<br>
</font></p>
<p><font face="Times New Roman"><i>SRC_joint: joint.f (fix for wrong
sign of Re-xy,Re_xz,Re_yz components. Thanks to Jaroslav
Hamrle for reporting the problem.</i><br>
</font></p>
<p><font face="Times New Roman">You have to run your own test cases
to see what the program accepts, but it might be that you have
to run switch 6 for both "x joint -up" and "x joint -dn" for
kram for it to work correctly after previously having ran </font><font
face="Times New Roman">addjoint-updn.</font></p>
<p><font face="Times New Roman">The number of drude terms you have
is important:<br>
</font></p>
<font face="Times New Roman"><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01102.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01102.html</a></font><br>
<font face="Times New Roman"><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01671.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01671.html</a></font><br>
<font face="Times New Roman"><a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/optic_handout.pdf">http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/optic_handout.pdf</a><br>
</font>
<p><font face="Times New Roman">The problems might be that you have
three drude terms "0.1 0.1 0.3" with NUMBER OF COLUMNS set to
2 instead of 3 for each of your drude terms in case.injoint but
only have two of them in kram "0.20 0.2" when it likely needs to
be six (three from running "x joint -up" and another three from
"x joint -dn") if the same case.injoint files were used for both
-up an -dn.<br>
</font></p>
<p><font face="Times New Roman">Also, I see only one plasma
frequency, 4.149, in case.kram. However, there likely needs to
be two in your calculation case (one plamsa frequency from
running "x joint -up" and the second from running "x joint
-dn").<br>
</font></p>
<p><font face="Times New Roman"><br>
</font></p>
<div class="moz-cite-prefix">On 8/9/2020 10:17 AM, Chukwuemeka Okoye
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CADn5tm+dKYftwA5+JcyFS1GF3TJeR-OFqt8P7Gn_KKuCGcB1kQ@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">
<div>Please, find the abc.injoint:</div>
<div>This is a half-metallic compound. It is metallic in the
majority(up-spin) channel.</div>
<div>I think there is only one plasma frequency which is
obtained when x joint -up is run with switch 6. <br>
</div>
<div>x joint -dn is run only with switch 4( my understanding of
the Usersguide). I am using Wien2kv18.2.</div>
<div>Thanks<br>
</div>
<div><br>
</div>
<div>1 88 9999 : LOWER,UPPER and (optional)
UPPER-VAL BANDINDEX</div>
0.0000 0.00100 3.5000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
<br>
eV : output units eV / ryd / cm-1<br>
4 : SWITCH <br>
2 : 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>
<div>
<div dir="ltr" class="gmail_signature"
data-smartmail="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>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Sun, Aug 9, 2020 at 4:28 PM
Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu"
moz-do-not-send="true">gsabo@crimson.ua.edu</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>
<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
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16552.html"
target="_blank" moz-do-not-send="true">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16552.html</a></p>
<p><a
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18325.html"
target="_blank" moz-do-not-send="true">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18325.html</a><br>
</p>
<p><a
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12116.html"
target="_blank" moz-do-not-send="true">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
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16645.html"
target="_blank" moz-do-not-send="true">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>On 8/9/2020 5:05 AM, Tran, Fabien wrote:<br>
</div>
<blockquote type="cite">
<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 style="display:inline-block;width:98%">
<div id="gmail-m_-6690954677321770035divRplyFwdMsg"
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 11:36 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">
<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"
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>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_-6690954677321770035gmail-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_-6690954677321770035gmail-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>
</div>
</blockquote>
</div>
</blockquote>
<br>
<blockquote type="cite"
cite="mid:CADn5tm+dKYftwA5+JcyFS1GF3TJeR-OFqt8P7Gn_KKuCGcB1kQ@mail.gmail.com"></blockquote>
</body>
</html>