[Wien] XMCD S K-edge

[KRISH]

Dear Wien2k Users,

I am using wien2k 18.2 for the computation of XMCD spectra.
I tried to compute S K-edge XMCD spectra for my system (US). However,
whilst doing that I encountered a problem for the specification K-edge
values in the case.injoint file.
The injoint is given below.













*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-175.4856               : core energies in Ry (grep :1S case.scf)
/S K-edge1.6  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)*

For the M45 edge we specify 3D and 3D* edge values in Ryd. I am not sure
about the K-edge. The only core values available for S-atom in the SCF file
are:

   1.ATOM      S                     4 CORE STATES

:1S 001: 1S                -175.486319774 Ry

:2S 001: 2S                 -14.239790578 Ry

:2PP001: 2P*                -10.243054336 Ry

:2P 001: 2P                 -10.150333457 Ry


Can someone help, how can I select the higher core energy?


The corresponding case.inop file is given below:






*9999 1       number of k-points, first k-point-10.0 10.0 9999 Emin, Emax
for matrix elements, NBvalMAXXMCD 1 K      optional line: for XMCD of 1st
atom and K-edge6             number of choices (columns in *outmat): 2: hex
or tetrag. case1             Re xx2             Re yy*

*OFF           ON/OFF   writes MME to unit 4 *

Am I missing anything here? Could someone help?

Thanks in advance.


Best regards,

KRISH
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