[Wien] XMCD S K-edge

[Peter Blaha]

Why would you like to specify a different (higher) core energy. It is 
well known that DFT core energies are not good representations of the 
experimental edge energy.

If you specify a different energy, you get a core wavefucntion which is 
diverging at larger distance from the nucleus and you matrix elements 
would be wrong.

Am 1/22/21 um 1:44 PM schrieb 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 ryd
> eV                            : output units  eV / ryd  / cm-1
> XMCD                          : omitt these 4 lines for non-XMCD
> -175.4856               : core energies in Ry (grep :1S case.scf) /S K-edge
> 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)*
> /
> /
> /
> 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, NBvalMAX
> XMCD 1 K      optional line: for XMCD of 1st atom and K-edge
> 6             number of choices (columns in *outmat): 2: hex or tetrag. case
> 1             Re xx
> 2             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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-- 
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300          Email: peter.blaha at tuwien.ac.at
WWW: http://www.imc.tuwien.ac      WIEN2k: http://www.wien2k.at