Thank you very much for looking into this issue and fixing it.
Yes, a student was extending optics to HELOs (to allow a proper
calculation at higher excitation energies) about 2 years ago and
apparently he broke the XMCD option.
The fix will be included in WIEN2k_18, which I hope to release
The XMCD calculations seem to be seriously broken in WIEN2k 17.1. I
suspect that any structure will run into an XMCD error similar to:
username@computername:~/wiendata/testXMCD$ x optic -so -up
emin,emax,nbvalmax -5.00 3.00
XMCD selected for atom
Respected Sir
I am trying to run the XMCD calculations for simple case of bcc Fe. I saw
in WIEN2k mailing list related to XMCD problems;
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07677.html
I have followed these steps:
1) runsp_lapw -p
2) runsp_lapw -so -p after initso_lapw
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