Dear WIEN2k Users and Prof Blaha,<div><br></div><div><br></div><div><br></div><div> Thank you very much for your useful discussion. After going</div><div>through the solutions given by you, I performed my calculations, and found</div>
<div>out the following things:</div><div><br></div><div><pre>><i> 1. For XANES: If my structure file contains atoms with
</i>><i> multicplicity > 1 (in my case, 3), then after making the supercell
</i>><i> (1x1x2), if I remove one 1s electron from Fe1, it actually creating 3
</i>><i> core-holes instead of 1 (inside the supercell). So How should I create
</i>><i> the case.struct file at the first place?</i></pre><pre><span style="font-family:arial"><br></span></pre><pre><span style="font-family:arial">As Prof Blaha suggested, we need to make a unitcell with the atoms having</span></pre>
<pre><span style="font-family:arial">different indices.</span></pre><pre>><i> 2. For obtaining XANES without core-hole, { and also with
</i>><i> core-hole } do I need to create k-points over the whole BZ ( in chapter
</i>><i> 8.16 of UG (pp 156), it is written that for X-ray ABS spectra,
</i>><i> eigenvalue must be calculated over whole BZ )?</i></pre><div>In XANES we do not need Kmesh over whole BZ. For XMCD we need it.</div><div><br></div><div><pre>PS: don't worry about runsp_lapw in 11.1 or 12.1 and "complex". It
should be ok.</pre></div><div><br></div><div>As Prof Blaha said, I did not find any problem with -c tag in 11.1. It seems okay.</div><div>--------------------------------------------------------------------------------------------------------------------</div>
<div>--------------------------------------------------------------------------------------------------------------------</div><div>So, I calculated XAS spectra successfully. But the problem with XMCD still</div><div>remains. The Problems are arranged with numbering again. (N.B. the </div>
<div>magnetization direction is along z-axis. So it possibly has no problem with</div><div>WIEN 11.1)</div><div><br></div><div> 1). After 'init_lapw' and 'initso_lapw' and changing IPRINT=1 in *.inc, I ran the</div>
<div>command, "runsp_lapw -so -c -p -cc 0.0005 -ec 0.00005". With 2 nodes. Although</div><div>the case.vectorsoup_xx files were written, why case.vectorsoup file is empty? I </div><div>can only get the file without using -p tag and 1 node. Why?</div>
<div><br></div><div>2). Then I changed case.in2c and ran "runsp_lapw -so -c -s lapw1 -e lcore -p". </div><div>Edited case.inop like below: (N.B. the crystal has only 2 symmetries, Identity</div><div>and reflection along z, with s.grp - P1)</div>
<div>------------------------------------------case.inop---------------------------------------------------------</div><div><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>---------------------------------------------------------------------------------------------------------------</div>
<div><br></div><div>2). The 'case.mat_diagup' was empty before optic calculation. After running </div><div>"x opticc -up -so -p", 'case.symmatup', 'case.symmat2up' were empty. Only</div>
<div>
'case.symmat1up' was written. Why? This is the reason why X Joint in the</div><div>later step giving error.</div><div><br></div><div>the input of joint looks like:</div><div>--------------------------------------case.injoint--------------------------------------------------------</div>
<div>1 234 234 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX</div><div><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></div><div>--------------------------------------------------------------------------------------------------------------------</div>
<div><br></div><div>So my question is where did I made mistake or skipped some essential step(s).</div><div>Thank you very much in advance.</div><div><br></div><div>With Regards,</div><div>Prasenjit Roy</div><div>Radboud University</div>
<div>Nijmegen</div>
</div>