[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
myself:
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.
253,255c253,255
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
257,259c257,259
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
261,263c261,263
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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