Thanks Gavin Abo. As I see from the output files case.symmat1up and case.symmat1dn contains right and left columns. But the matrix elements Re and Im parts should be written in case.symmatup/dn files. If I put number of column 3 it should write three columns data in case.symmatup/dn. Also in userguide it is mentioned that the broadened and unbroadened spectra are written in files case.xmcd and case.rawxmcd. Please tell me how can i get these files.
Thanks, Santu Baidya On 5 June 2015 at 20:13, Gavin Abo <[email protected]> wrote: > It looks like it is reading the XMCD line in case.inop just fine, > because I see "XMCD selected for atom 1 L23" in the output below > for "x optic". > > As it says in section "8.17 OPTIC (calculating optical properties)" of the > WIEN2k 14.2 usersguide on page 164, the matrix elements for XMCD are > written to case.symmat1up and case.symmat2up. > > On 6/5/2015 3:01 AM, Santu Baidya wrote: > > Dear Prof. Blaha and wien2k users, > I already wrote in my previous mails regarding optic > problem is solved. Now optic is running and without xmcd option it gives me > Re and Im matrix elements in case.symmat* . However, optic program > somehow is not reading the XMCD line and not writing case.symmatup and > case.summatdn when I used the line " XMCD 1 L23". Here is the case.inop > file .... > > ----------------------------- > 99999 1 > -6.0 5.2 84 > XMCD 1 L23 > 2 > 1 > 7 > ------------------------------ > > Program ran well as you can see..... > > emin,emax,nbvalmax -6.00000000000000 5.20000000000000 > 9999999 > XMCD selected for atom 1 L23 > LSO= T > OPTIC END > 13.284u 0.128s 0:13.60 98.5% 0+0k 0+2632io 0pf+0w > ------------------------------------------- > > I would like to ask if anybody knows whether I need to change somewhere > in the program so that it reads XMCD line in case.inop and writes output to > case.symmatup/dn. > > Thanks in advance. > > Santu Baidya > > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > >
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