<div dir="ltr"><div><div><div>Dear Prof. Peter Blaha and Yongbin,<br><br></div>I have already successfully calculated XMCD spectra for the U M45 edges. <br></div>I got into trouble for the S K-edge computation. <br><br></div>When I checked the case.symmat1up file I got NAN values. Here is the detail of the file<br><br><b> T K LEFT RIGHT ALL<br><br> KP: 1 NEMIN NEMAX : 1 54 dE:*****10.00 K: 1<br><br> 1s 1 NaN NaN<br> 1s 2 NaN NaN<br> 1s 3 NaN NaN<br> 1s 4 NaN NaN<br> 1s 5 NaN NaN<br> 1s 6 NaN NaN<br> .<br> .<br> .</b><br> <div>I am not sure what went wrong here. For all the K-points I am getting the same like the above. <br></div><div>The case.inop file is given below:</div><div><br></div><div><i><b>99999 1 number of k-points, first k-point <br>-25.0 10.0 9999 Emin, Emax for matrix elements, NBvalMAX<br>XMCD 1 K optional line: for XMCD of 1st atom and Kedge spectrum<br>2 number of choices (columns in *outmat): 2: hex or tetrag. case<br>1 Re xx<br>3 Re zz<br>OFF ON/OFF writes MME to unit 4<br><br>Choices:<br>1......Re <x><x><br>2......Re <y><y><br>3......Re <z><z><br>4......Re <x><y><br>5......Re <x><z><br>6......Re <y><z><br>7......Im <x><y><br>8......Im <x><z><br>9......Im <y><z></b></i></div><div><i><b><br></b></i></div><div>How can I fix this? Could you help me?</div><div><br></div><div>Thank you.</div><div>KRISH<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 1 Feb 2021 at 19:36, KRISH <<a href="mailto:krish.odc@gmail.com" target="_blank">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">Prof. Peter Blaha,<div><br></div><div>I used spin polarized + spin-orbit calculation. I have got the spin-up and spin-dn S-1s core energies.</div><div>Here are the core energy values:</div><div>cas.scfcup<br> 1.ATOM S 4 CORE STATES<br>:1S 001: 1S -175.485261107 Ry<br>:2S 001: 2S -14.238881461 Ry<br>:2PP001: 2P* -10.241763425 Ry<br>:2P 001: 2P -10.149047898 Ry<br><br>cas.scfcdn<br> 1.ATOM S 4 CORE STATES<br>:1S 001: 1S -175.486319774 Ry<br>:2S 001: 2S -14.239790578 Ry<br>:2PP001: 2P* -10.243054336 Ry<br>:2P 001: 2P -10.150333457 Ry<br></div><div><br></div><div>How can I resolve the issue? Could you 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 Sun, 31 Jan 2021 at 15:26, KRISH <<a href="mailto:krish.odc@gmail.com" target="_blank">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>My question is, I am not sure, how to choose the core_E2 value. </div><div><br></div><div><div>The only core values available for S-atom in the SCF file are:</div><div><br></div><div><p dir="ltr" id="gmail-m_5423144803714165639gmail-m_-1321927417316094335gmail-m_-1834148423025583433gmail-m_8229080561474516524gmail-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"></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">If I select Core_E2 as -175.486 and Core_E1 as any one of the remaining values, I get NAN in the produced case.xmcd file for RIGHT_POL, LEFT_POL, and XAS;. Has anyone ever tried K-edge XMCD?
Could someone help me?
</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">Best regards,</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">KRISH</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></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 25 Jan 2021 at 16:00, KRISH <<a href="mailto:krish.odc@gmail.com" target="_blank">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>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></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" target="_blank">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_5423144803714165639gmail-m_-1321927417316094335gmail-m_-1834148423025583433gmail-m_-3627196662803452157gmail-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>
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