Hi, To which extent do the DFT and experimental spectra differ? Is there still some very vague qualitative resemblance?
In practice DFT is an approximate method. That means that disagreement with experiment is always expected. F. Tran On Saturday 2019-05-04 12:30, KRISH wrote:
Date: Sat, 4 May 2019 12:30:12 From: KRISH <krish....@gmail.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] XMCD spectra Dear Wien2k Users, I am new to Wien2k. I am using WIEN2k 18.2 in Linux. I tried to calculated XMCD spectra for US compound. I have used the following steps to calculate the XMCD spectra for US (NaCl structure) 1. cif2cell us.cif 2. init_lapw 3. runsp_lapw 4. delete brodyn files 5. initso_lapw Magnetic axis 1 1 1 No RLOs were used (Since optics does not work well with RLOs) 6. us.in2 -TOT was changed to FERMI 7. The system is metal -TETRA 101 inserted to us.in2 file 8. IPRINT option was changed from 0 to 1 in 'us.inc' and 'us.inc_so' files 9. Created us.indm, us.indmc, and us.inorb files (LSDA+U) 10. runsp_lapw -so -orb -dm 11. Using w2web -selected <x lapw2 -fermi –up> 12. Edited the us.inop file us.inop 9999 1 number of k-points, first k-point -10.0 10.0 9999 Emin, Emax for matrix elements, NBvalMAX XMCD 2 M45 optional line: for XMCD of 2nd atom and M45 spectrum 7 number of choices (columns in *outmat): 2: hex or tetrag. case 1 Re xx 2 Re yy 3 Re zz 4 Re xy 7 Im xy 8 Im xz 9 Im yz OFF ON/OFF writes MME to unit 4 13. Using w2web -selected <x optic -up> 14. Edited us.injoint us.injoint 1 9999 9999 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX -0.0000 0.00100 1.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd eV : output units eV / ryd / cm-1 XMCD : omitt these 4 lines for non-XMCD -255.34 -268.49 : core energies in Ry (grep :3D case.scfcup) 3d and 3d*(scfcup) 1.6 0.6 : core-hole broadening (eV) for both core states 0.1 : spectrometer broadening (eV) 6 : SWITCH 4 : SWITCH 2 : NUMBER OF COLUMNS 0.1 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch 6,7 - ONLY) SWITCH: 0...JOINTDOS FOR EACH BAND COMBINATION 1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS 2...DOS FOR EACH BAND 3...DOS AS SUM OVER ALL BANDS 4...Im(EPSILON) 5...Im(EPSILON) for each band combination 6...INTRABAND contributions 7...INTRABAND contributions including band analysis 15. Using w2web -selected <x joint -up> I obtained an XMCD (M4,5) spectra which does not match with the experiment. Am I missing anything here? I do not understand why the calculated XMCD spectra does not match with experiment. Any help will be highly appreciated. Thank you. KRISH
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