>> Only 'case.symmat1up' was written. Why? Might be because you have "K" in case.inop, and the Wien2k user guide says "For K, L1, and M1 edges, *only* case.symmat1up is written...".
>> ...why X Joint in the later step giving error. Might be due to the problem in the joint section of x_lapw in Wien2k 11.1: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-July/017282.html On 2/17/2013 11:50 AM, Peter Blaha wrote: > i) when a parallel calculation has a problem, try it without > parallelization. > In several mails on this list it was documented, that there were > problems with opticpara. Maybe your version has not been corrected. > > ii) I'm not sure if XMCD works in parallel. As I said, try it > non-parallel. > > >> 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? > Because it is a parallel calculation. > >> >> 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 >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130217/d5d8be56/attachment.htm>