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
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at
WWW: http://www.imc.tuwien.ac WIEN2k: http://www.wien2k.at
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
