Dear All, I have a few questions about geometry optimization. Is it possible to do geometry optimization with spin-orbit interaction? If so how do I set it up? I tried the following:
min_lapw -p -I -sp -i 160 -ec 0.0001 -cc 0.0001 -in1ef But it didn't work. I would like to do a geometry optimization with the following scf options: runsp_lapw -p -i 160 -ec 0.0001 -cc 0.0001 -in1ef -so -I I can only make the optimization working with the following options though min_lapw -p -I -sp -i 160 It seems like that I can't (1) specify the s.o. option for geometry optimizations and (2) set the convergence criteria for energy and charge other than the default for geometry optimization. Thanks a lot for any help! Zhiyong
