<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">Dear WIEN2K users and Prof Blaha,</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">Thank you very much for your useful discussion. Following your suggestion, I calculated XAS spectra successfully. But the problem with XMCD still remains. The Problems are arranged with numbering again (N.B. the magnetization direction is along z-axis. So it possibly has no problem with WIEN 11.1)</div>
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1). After 'init_lapw' and 'initso_lapw' and changing IPRINT=1 in *.inc, I ran the command, "runsp_lapw -so -c -p -cc 0.0005 -ec 0.00005". With 2 nodes. Although the case.vectorsoup_xx files were written, why case.vectorsoup file is empty? I can only get the file without using -p tag and 1 node. Why?</div>
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2). Then I changed case.in2c and ran "runsp_lapw -so -c -s lapw1 -e lcore -p". Edited case.inop like below: (N.B. the crystal has only 2 symmetries, Identity and reflection along z, with s.grp - P1)</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
------------------------------------------case.inop---------------------------------------------------------</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<div>343 1 number of k-points, first k-point</div><div>-5.0 4.0 120 Emin, Emax for matrix elements, NBvalMAX</div><div>XMCD 1 K</div><div>6 number of choices (columns in *outmat): 2: hex or tetrag. case</div>
<div>1 Re xx</div><div>2 Re yy</div><div>3 Re zz</div><div>7 Im xy</div><div>8 Im xz</div><div>9 Im yz</div><div>ON 1 ON/OFF writes MME to unit 4</div>
<div>1</div></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">---------------------------------------------------------------------------------------------------------------</div>
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2). The 'case.mat_diagup' was empty before optic calculation. After running "x opticc -up -so -p", 'case.symmatup', 'case.symmat2up' were empty. Only 'case.symmat1up' was written. Why? This is the reason why X Joint in the later step giving error.</div>
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the input of joint looks like:</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">--------------------------------------case.injoint--------------------------------------------------------</div>
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">1 234 234 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<div>0.0000 0.00100 1.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd</div><div>eV : output units eV / ryd / cm-1</div><div> 4 : SWITCH</div><div> 2 : NUMBER OF COLUMNS</div>
<div> 0.1 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch 6,7 -</div><div>ONLY)</div><div><br></div><div>SWITCH:</div><div><br></div><div> 0...JOINTDOS FOR EACH BAND COMBINATION</div><div> 1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS</div>
<div> 2...DOS FOR EACH BAND</div><div> 3...DOS AS SUM OVER ALL BANDS</div><div> 4...Im(EPSILON)</div><div> 5...Im(EPSILON) for each band combination</div><div> 6...INTRABAND contributions</div><div> 7...INTRABAND contributions including band analysis</div>
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So my question is where did I made mistake or skipped some essential step(s). Thank you very much in advance.</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">With Regards,</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
Prasenjit Roy</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">Radboud University</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
Nijmegen</div><div><br></div>