Dear WIEN2K users and Prof Blaha, Thank you very much for your useful discussion. Following your suggestion, I calculated XAS spectra successfully. But the problem with XMCD still remains. The Problems are arranged with numbering again (N.B. the magnetization direction is along z-axis. So it possibly has no problem with WIEN 11.1)
1). After 'init_lapw' and 'initso_lapw' and changing IPRINT=1 in *.inc, I ran the command, "runsp_lapw -so -c -p -cc 0.0005 -ec 0.00005". With 2 nodes. Although the case.vectorsoup_xx files were written, why case.vectorsoup file is empty? I can only get the file without using -p tag and 1 node. Why? 2). Then I changed case.in2c and ran "runsp_lapw -so -c -s lapw1 -e lcore -p". Edited case.inop like below: (N.B. the crystal has only 2 symmetries, Identity and reflection along z, with s.grp - P1) ------------------------------------------case.inop--------------------------------------------------------- 343 1 number of k-points, first k-point -5.0 4.0 120 Emin, Emax for matrix elements, NBvalMAX XMCD 1 K 6 number of choices (columns in *outmat): 2: hex or tetrag. case 1 Re xx 2 Re yy 3 Re zz 7 Im xy 8 Im xz 9 Im yz ON 1 ON/OFF writes MME to unit 4 1 --------------------------------------------------------------------------------------------------------------- 2). The 'case.mat_diagup' was empty before optic calculation. After running "x opticc -up -so -p", 'case.symmatup', 'case.symmat2up' were empty. Only 'case.symmat1up' was written. Why? This is the reason why X Joint in the later step giving error. the input of joint looks like: --------------------------------------case.injoint-------------------------------------------------------- 1 234 234 : 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 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 -------------------------------------------------------------------------------------------------------------------- So my question is where did I made mistake or skipped some essential step(s). Thank you very much in advance. With Regards, Prasenjit Roy Radboud University Nijmegen -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130217/c5a1b9b4/attachment.htm>