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<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dear Krish,</div>
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<br>
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Joint.f line 210</div>
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<br>
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READ(23,331) SOR,edge <--------
<div> rewind (23)</div>
<div> select case (edge)</div>
</div>
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<br>
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<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
case ('K ')
<div> xlo=1</div>
<div><br>
</div>
<div> case ('L1 ')</div>
<div> xlo=1 </div>
<div><br>
</div>
<div> case ('L23')</div>
<div> xlo=2</div>
...</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
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Joint.f line 939</div>
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<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
if(spino.and.sor) then
<div> if(xlo.eq.1) then</div>
<div> call dich1(xlo,DE,EC) <--------</div>
<div> else</div>
<div> call dich2(xlo,EEF,DE,EC)</div>
<div> endif</div>
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
I don't think the subroutine "dich1" cares core energy since the core state</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
is not split. the subroutine "dich2" does care core energies.</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Joint should know if you are calculating "K-edge" from reading file "23" which</div>
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is generated from optics.</div>
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<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
"<span style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;">23,'${scratch}$file.symmat1$updn' , 'UNKNOWN','FORMATTED', 0</span></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<div>24,'${scratch}$file.symmat2$updn' , 'UNKNOWN','FORMATTED', 0"</div>
<div><br>
</div>
<div>Check if you have these files. It might be there are some complications in file name.</div>
<div><br>
</div>
<div>Best,</div>
<div>Yongbin</div>
<div><br>
</div>
<br>
</div>
<div id="appendonsend"></div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of KRISH <krish.odc@gmail.com><br>
<b>Sent:</b> Monday, February 1, 2021 8:06 AM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> Re: [Wien] XMCD S K-edge</font>
<div> </div>
</div>
<div>
<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="x_gmail_quote">
<div dir="ltr" class="x_gmail_attr">On Sun, 31 Jan 2021 at 15:26, KRISH <<a href="mailto:krish.odc@gmail.com">krish.odc@gmail.com</a>> wrote:<br>
</div>
<blockquote class="x_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="x_gmail-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="x_gmail_quote">
<div dir="ltr" class="x_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="x_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="x_gmail_quote">
<div dir="ltr" class="x_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="x_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="x_gmail-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>
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