<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">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">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"><br></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"><br></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<br>-10.0 10.0 9999 Emin, Emax for matrix elements, NBvalMAX<br><span>XMCD</span> 1 K optional line: for <span>XMCD</span> of 1st atom and K-edge<br>6 number of choices (columns in *outmat): 2: hex or tetrag. case<br>1 Re xx<br>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"><br></span></p><p style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><font color="#000000" face="Arial"><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 color="#000000" face="Arial"><span style="font-size:14.6667px;white-space:pre-wrap">KRISH</span></font></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"><br></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"><br></span></p></div></div>
</blockquote></div>