[Wien] Running LDA+U for non-spinpolarized case

Yurko Natanzon yurko.natanzon at gmail.com
Wed Jun 11 13:57:05 CEST 2008


Dear Wien2k users,
My question is how to run LDA+U calculation for non-spinpolarized
case? In the previous versions it was possible using the command
run_lapw -orb

But for the new version (WIEN2k_08.2 (Release 21/4/2008)) I get an error:

$ run_lapw -orb
ERROR: option -orb does not exist !

Is it correct, that I should use runsp_c_lapw -orb instead (running
spin-polarized with magnetic moments fixed to zero) or are there
another options of doing it?

Why has the option -orb been removed from run_lapw?

-- 
Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
PhD Student
Henryk Niewodniczan`ski Institute of Nuclear Physics
Polish Academy of Sciences
ul. Radzikowskiego 152,
31-342 Krako`w, Poland
Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com


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