There was nothing "wrong" in wien2k_13 for default gga+u+so calculations.
As you can see when you look into the "updates" page in www.wien2k.at in
wien2k_16 we added the "cross-term" between up and dn spin states
(active only with SO) as the default behavior (while one had to activate
this by
Dear Peter,
Thank you very much for your help!
(Upon your request, I post this to the mailing list.)
Your suggestion (when running DOS for +U calculation I have to use x
lapw2 -qtl -p -up/dn -orb -so, followed by x tera -up/dn) solved my
problem.
I have two followup questions.
(1) Are
2 matches
Mail list logo
