[Wien] LDA+U changed between the versions?
mazin
mazin at nrl.navy.mil
Mon Aug 2 23:16:04 CEST 2010
This may have been already discussed here, but here is the question:
I have a calculation (CeTe3, if that matters) that was 2 years ago
converged with LDA+U (FLL, U=0.32 Ry, J-0) and spin-orbit.
Now if I try to run WIEN2k_09 on these files, it finds the calculation
completely unconverged and eventually converges to a different solution,
with the lower Hubbard band 1 eV higher and affecting the Fermi surface
(the UHB is also higher by 1 eV). If I run my old WIEN2k_07 executable
instead, I get the same result as before. In fact, my old calculation
then appears fully converged when I run the '07 executable.
Has something drastically changed in the way how LDA+U is implemented or
in the way how it interacts with spin-orbit?
Thanks!
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