[Wien] XMCD spectra

[KRISH]

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, NBvalMAXXMCD 2 M45      optional line: for XMCD of 2nd
atom and M45 spectrum7             number of choices (columns in *outmat):
2: hex or tetrag. case1             Re xx2             Re yy3
Re zz4             Re xy7             Im xy8             Im xz9
Im yzOFF           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
rydeV                            : output units  eV / ryd  /
cm-1XMCD                          : 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 states0.1                           : 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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