Without SO: You can either use runafm (if you can figure out the correct
symmetry operation which transforms spin-up into spin-dn atoms) OR
runsp_lapw (takes twice as much cpu time, but is "simpler").
With SO you must use runsp. runafm does not support spin-orbit.
Am 20.04.2018 um 13:24 schrieb Lawal Mohammed:
Dear respected Developers and Users,
I am trying to understand how to do AFM calculations with SO. I read
section 4.5.4 of the UG and check some threads in the wien list.
The way I understand it, one can choose either of the two options.
1-run runsp_lapw and then do scf with SO
OR
2-runafm_lapw and then do SO
I may probably be wrong. I want to test run with Fe2O3.
Any advice is highly appreciated.
Regards
*/Lawal
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