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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