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<p>It looks like the error is most likely because you gave the
program one core value (E_core1 of -175.4856 on line 5) when it
must have two.<br>
</p>
<p>As seen under section "8.11.3 Input" on page 170 of the WIEN2k
19.1/19.2 usersguide [1], the joint program also must have as
input an E_core2 value in case.injoint.<br>
</p>
<p>In addition, the joint program most likely only reads one "<i>:</i>
SWITCH<i>"<b> </b></i>line in case.injoint (the 6 value in your
case). So after you have resolved the current error, later on you
might encounter another error due to the second "<i>:</i> SWITCH<i>"<b>
</b></i>line (with the 4 value).<br>
</p>
<p>Also, after you read about the SRC_joint bug fix under
VERSION_19.1: 17.6.2019 on the updates page [2] which would be a
joint program bug in previous versions such as the WIEN2k 18.2
version that you are using, you will probably want to use the
latest WIEN2k version (currently WIEN2k 19.2).<br>
</p>
[1] <a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/textbooks/usersguide.pdf">http://www.wien2k.at/reg_user/textbooks/usersguide.pdf</a><br>
[2] <a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/updates/">http://www.wien2k.at/reg_user/updates/</a><br>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 1/25/2021 3:30 AM, KRISH wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAGe8pM9Y-5USC8k6VVn6Zshg8+92FrZaxA1SLSx2GPL8kOGsKg@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">Dear WIEN2k users,
<div><br>
</div>
<div>The above mentioned case.injoint input file gives me syntax
error when I do</div>
<div>x joint -up </div>
<div><br>
</div>
<div>
<div dir="ltr">
<pre style="white-space:pre-wrap">forrtl: severe (59): list-directed I/O syntax error, unit 5, file /home/krish/WIEN2k/us-lsda-op-xm2/us-lsda-op-xm2.injoint
Image PC Routine Line Source
joint 0000000000420A0E Unknown Unknown Unknown
joint 0000000000443534 Unknown Unknown Unknown
joint 000000000040B368 MAIN__ 196 joint.f
joint 0000000000402E5E Unknown Unknown Unknown
<a href="http://libc-2.17.so/" target="_blank" moz-do-not-send="true">libc-2.17.so</a> 00002B6258A68C05 __libc_start_main Unknown Unknown
joint 0000000000402D69 Unknown Unknown Unknown
0.002u 0.003s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
error: command /opt/ohpc/pub/wien2k/18.2/joint upjoint.def failed
</pre>
</div>
<br class="gmail-Apple-interchange-newline">
</div>
<div>I am not sure how to fix this. Could someone help me?</div>
<div><br>
</div>
<div>Thank you.</div>
<div>KRISH</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, 22 Jan 2021 at 18:14,
KRISH <<a href="mailto:krish.odc@gmail.com"
moz-do-not-send="true">krish.odc@gmail.com</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">Dear Wien2k Users,
<div><br>
</div>
<div>I am using wien2k 18.2 for the computation of XMCD
spectra. </div>
<div>I tried to compute S K-edge XMCD spectra for my system
(US). However, whilst doing that I encountered a problem
for the specification K-edge values in the case.injoint
file. </div>
<div>The injoint is given below. </div>
<div><i><br>
</i></div>
<div><i><b>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>
<span>XMCD</span> : omitt
these 4 lines for non-<span>XMCD</span><br>
-175.4856 : core energies in Ry (grep
:1S case.scf) /S K-edge<br>
1.6 0.6 : core-hole broadening
(eV) for both core states<br>
0.1 : spectrometer
broadening (eV)<br>
6 : SWITCH<br>
4 : SWITCH<br>
2 : NUMBER OF COLUMNS<br>
0.1 0.1 0.3 : BROADENING (FOR DRUDE
MODEL - switch 6,7 -<br>
ONLY)</b><br>
</i></div>
<div><i><br>
</i></div>
<div>For the M45 edge we specify 3D and 3D* edge values in
Ryd. I am not sure about the K-edge. The only core values
available for S-atom in the SCF file are:</div>
<div><br>
</div>
<div>
<p dir="ltr"
id="gmail-m_157472822154037638gmail-m_-1103846820848904110gmail-docs-internal-guid-9d6fa489-7fff-f583-f923-2b6deffdedf0"
style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;vertical-align:baseline;white-space:pre-wrap"> 1.ATOM </span><span style="font-size:11pt;font-family:Arial;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;vertical-align:baseline;white-space:pre-wrap"> </span><span style="font-size:11pt;font-family:Arial;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;vertical-align:baseline;white-space:pre-wrap">S </span><span style="font-size:11pt;font-family:Arial;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;vertical-align:baseline;white-space:pre-wrap"> </span><span style="font-size:11pt;font-family:Arial;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;vertical-align:baseline;white-space:pre-wrap">4 CORE STATES</span></p>
<p dir="ltr"
style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;vertical-align:baseline;white-space:pre-wrap">:1S 001: 1S </span><span style="font-size:11pt;font-family:Arial;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;vertical-align:baseline;white-space:pre-wrap"> </span><span style="font-size:11pt;font-family:Arial;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;vertical-align:baseline;white-space:pre-wrap">-175.486319774 Ry</span></p>
<p dir="ltr"
style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;vertical-align:baseline;white-space:pre-wrap">:2S 001: 2S </span><span style="font-size:11pt;font-family:Arial;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;vertical-align:baseline;white-space:pre-wrap"> </span><span style="font-size:11pt;font-family:Arial;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;vertical-align:baseline;white-space:pre-wrap">-14.239790578 Ry</span></p>
<p dir="ltr"
style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;vertical-align:baseline;white-space:pre-wrap">:2PP001: 2P* </span><span style="font-size:11pt;font-family:Arial;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;vertical-align:baseline;white-space:pre-wrap"> </span><span style="font-size:11pt;font-family:Arial;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;vertical-align:baseline;white-space:pre-wrap">-10.243054336 Ry</span></p>
<p dir="ltr"
style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;vertical-align:baseline;white-space:pre-wrap">:2P 001: 2P </span><span style="font-size:11pt;font-family:Arial;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;vertical-align:baseline;white-space:pre-wrap"> </span><span style="font-size:11pt;font-family:Arial;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;vertical-align:baseline;white-space:pre-wrap">-10.150333457 Ry</span></p>
<p dir="ltr"
style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;vertical-align:baseline;white-space:pre-wrap">
</span></p>
<p
style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;vertical-align:baseline;white-space:pre-wrap">Can someone help, how can I select the higher core energy?</span></p>
<p
style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;vertical-align:baseline;white-space:pre-wrap">
</span></p>
<p
style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;vertical-align:baseline;white-space:pre-wrap">The corresponding case.inop file is given below:</span></p>
<p
style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;vertical-align:baseline;white-space:pre-wrap">
<i style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;white-space:normal"><b>9999 1 number of k-points, first k-point
-10.0 10.0 9999 Emin, Emax for matrix elements, NBvalMAX
<span>XMCD</span> 1 K optional line: for <span>XMCD</span> of 1st atom and K-edge
6 number of choices (columns in *outmat): 2: hex or tetrag. case
1 Re xx
2 Re yy</b></i></span></p>
<p
style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;vertical-align:baseline;white-space:pre-wrap"><i style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;white-space:normal"><b>OFF ON/OFF writes MME to unit 4 </b></i>
</span></p>
<p
style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;vertical-align:baseline;white-space:pre-wrap">Am I missing anything here? Could someone help?</span></p>
<p
style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;vertical-align:baseline;white-space:pre-wrap">Thanks in advance. </span></p>
<p
style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;vertical-align:baseline;white-space:pre-wrap">
</span></p>
<p
style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><font
face="Arial" color="#000000"><span style="font-size:14.6667px;white-space:pre-wrap">Best regards,</span></font></p>
<p
style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><font
face="Arial" color="#000000"><span style="font-size:14.6667px;white-space:pre-wrap">KRISH</span></font></p>
</div>
</div>
</blockquote>
</div>
</blockquote>
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