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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