[Wien] Wien2k OPTIC crashing for XMCD calculation

[Santu Baidya]

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 <gsabo at crimson.ua.edu> 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
>
>
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