[Wien] geometry optimization with spin-orbit interaction

Dear Zhiyong Zhang, You can use '-j' option of min_lapw script (min_lapw -h :-) ). It will allow you to specify any runsp_lapw options you want. In your case it will be: *min_lapw -j runsp_lapw -p -i 160 -ec 0.0001 -cc 0.0001 -in1ef -so -I* I usually use this way and don't have any

[Wien] geometry optimization with spin-orbit interaction

WARNING: Forces on atoms with SO are NOT CORRECT ! This is documented at several places! What you can do is to remove SO for light atoms in case.inso and then optimized only the positions of these atoms (constrain the SO-atoms in case.inM by putting 0 0 0 0 into the corresponding line). Am

[Wien] geometry optimization with spin-orbit interaction

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