<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 class="gmail-il">XMCD</span>                          : omitt these 4 lines for non-<span class="gmail-il">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_-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 class="gmail-il">XMCD</span> 1 K      optional line: for <span class="gmail-il">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>