<div dir="ltr"><font face="verdana, sans-serif">Dear Wien2k Users,</font><div><font face="verdana, sans-serif"><br></font></div><div><font face="verdana, sans-serif">I am new to Wien2k. I am using WIEN2k 18.2 in Linux. I tried to calculated XMCD spectra for US compound. </font></div><div><font face="verdana, sans-serif">I have used the following steps to calculate the XMCD spectra for US (NaCl structure)</font></div><div><font face="verdana, sans-serif"><br></font></div><div><font face="verdana, sans-serif">1. cif2cell us.cif</font></div><div><font face="verdana, sans-serif">2. init_lapw</font></div><div><font face="verdana, sans-serif">3. runsp_lapw</font></div><div><font face="verdana, sans-serif">4. delete brodyn files</font></div><div><font face="verdana, sans-serif">5. initso_lapw</font></div><div><font face="verdana, sans-serif"> Magnetic axis 1 1 1</font></div><div><font face="verdana, sans-serif"> No RLOs were used (Since optics does not work well with RLOs)</font></div><div><font face="verdana, sans-serif">6. us.in2 -TOT was changed to FERMI</font></div><div><font face="verdana, sans-serif">7. The system is metal -TETRA 101 inserted to us.in2 file</font></div><div><font face="verdana, sans-serif">8. IPRINT option was changed from 0 to 1 in 'us.inc' and 'us.inc_so' files</font></div><div><font face="verdana, sans-serif">9. Created us.indm, us.indmc, and us.inorb files (LSDA+U)</font></div><div><font face="verdana, sans-serif">10. runsp_lapw -so -orb -dm</font></div><div><font face="verdana, sans-serif">11. Using w2web -selected <<span style="color:rgb(0,0,10);text-align:justify">x lapw2
-fermi –up></span></font></div><div><span style="color:rgb(0,0,10);text-align:justify"><font face="verdana, sans-serif">12. Edited the us.inop file</font></span></div><div><span style="color:rgb(0,0,10);text-align:justify"><font face="verdana, sans-serif"><br></font></span></div><div><b>us.inop</b><br><br><i>9999 1 number of k-points, first k-point<br>-10.0 10.0 9999 Emin, Emax for matrix elements, NBvalMAX<br>XMCD 2 M45 optional line: for XMCD of 2nd atom and M45 spectrum<br>7 number of choices (columns in *outmat): 2: hex or tetrag. case<br>1 Re xx<br>2 Re yy<br>3 Re zz<br>4 Re xy<br>7 Im xy<br>8 Im xz<br>9 Im yz<br>OFF ON/OFF writes MME to unit 4 </i></div><div><br></div><div>13. <span style="font-family:verdana,sans-serif"> Using w2web -selected <</span><span style="font-family:verdana,sans-serif;color:rgb(0,0,10);text-align:justify">x optic -up></span></div><div><span style="font-family:verdana,sans-serif;color:rgb(0,0,10);text-align:justify">14. Edited us.injoint</span></div><div><span style="font-family:verdana,sans-serif;color:rgb(0,0,10);text-align:justify"><br></span></div><div><div><b>us.injoint</b><br></div><div dir="ltr"> <br></div><div dir="ltr"><i>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>XMCD : omitt these 4 lines for non-XMCD<br>-255.34 -268.49 : core energies in Ry (grep :3D case.scfcup) 3d and 3d*(scfcup)<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)<br><br>SWITCH:<br><br> 0...JOINTDOS FOR EACH BAND COMBINATION<br> 1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS<br> 2...DOS FOR EACH BAND<br> 3...DOS AS SUM OVER ALL BANDS<br> 4...Im(EPSILON)<br> 5...Im(EPSILON) for each band combination<br> 6...INTRABAND contributions<br> 7...INTRABAND contributions including band analysis</i></div></div><div><i><br></i></div><div>15. U<span style="font-family:verdana,sans-serif">sing w2web -selected <</span><span style="font-family:verdana,sans-serif;color:rgb(0,0,10);text-align:justify">x joint -up></span></div><div><br></div><div> I obtained an XMCD (M4,5) spectra which does not match with the experiment. <span style="color:rgb(0,0,10);text-align:justify"><font face="verdana, sans-serif"><br></font></span></div><div>Am I missing anything here? I do not understand why the calculated XMCD spectra does not match with experiment. </div><div>Any help will be highly appreciated. </div><div><br></div><div><br></div><div>Thank you.</div><div>KRISH</div><div><font face="verdana, sans-serif"><br></font></div><div><font face="verdana, sans-serif"><br></font></div><div><br></div></div>