[Wien] problems in optical calculations with SO

Guang-Yu Guo gyguo at phys.ntu.edu.tw
Fri Mar 18 10:15:42 CET 2005

Dear Prof. Blaha and WIEN2k users,

I am trying to calculate the optical properties of FM bcc Fe
with SO coupling included in parallel with WIEN2k_5.1 (version 30/1/2005). 
I have the following problems:
1) When I ran "x joint -so -up", I found 'bccfe.jointup' is empty.

Has anyone used WIEN2k_5.1 to calculate the optical properties?
Can anyone help to resolve the problem?

Also before this, I encountered two following problems which I resolved
2) When I ran 'x optic -so -up -p', I got the error message of
command "opticc" not found. I had to copy opticc from WIENROOT
directory to the directory where I ran the optical calculations.

3) Then, I got more error messages:
bccfe.mommat_1up not found
bccfe.mat_diag_1up not found
bccfe.symmat_1up not found.
After I modified the "opticpara_lapw" as follows, the problem went away.  
     cat ${scratch}$case.symmat_$i$updn    >>  ${scratch}$case.symmat$updn
     cat ${scratch}$case.mommat_$i$updn    >>  ${scratch}$case.mommat$updn
     cat ${scratch}$case.mat_diag_$i$updn  >>  ${scratch}$case.mat_diag$updn
>     cat ${scratch}$case.symmat_$i    >>  ${scratch}$case.symmat
>     cat ${scratch}$case.mommat_$i    >>  ${scratch}$case.mommat
>     cat ${scratch}$case.mat_diag_$i  >>  ${scratch}$case.mat_diag
     tail +2  ${scratch}$case.symmat_$i$updn   >>  ${scratch}$case.symmat$updn
     tail +2  ${scratch}$case.mommat_$i$updn   >>  ${scratch}$case.mommat$updn
     tail +2  ${scratch}$case.mat_diag_$i$updn >>  ${scratch}$case.mat_diag$updn
>     tail +2  ${scratch}$case.symmat_$i   >>  ${scratch}$case.symmat
>     tail +2  ${scratch}$case.mommat_$i   >>  ${scratch}$case.mommat
>     tail +2  ${scratch}$case.mat_diag_$i >>  ${scratch}$case.mat_diag
     rm ${scratch}$case.symmat_$i$updn
     rm ${scratch}$case.mommat_$i$updn
     rm ${scratch}$case.mat_diag_$i$updn
>     rm ${scratch}$case.symmat_$i
>     rm ${scratch}$case.mommat_$i
>     rm ${scratch}$case.mat_diag_$i

Many thanks in advance.
Best regards,

Guang-Yu Guo
National Taiwan University

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