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The VASP manual: cms.mpi.univie.ac.at/vasp/vasp/vasp.html Instead of LORBIT=11, one might use LORBIT=1 and set RWIGS appropriately. In the VASP manual, the two are very similar except that LORBIT=11 has phase factors included in the PROCAR output. Between these two, which would you cp /software/sse/manual/vasp/POTCARs/PBE/2015-09-21/Si/POTCAR . System = fcc Si #ICHARG = 11 # read charge file ENCUT = 240 ISMEAR = -5 LORBIT = 11. Vasp manual lorbit. - optimizing structure - calculating wavefunction. read blochl' s paper for more details, or vasp manual where this is clearly stated. The VASP manual: cms.mpi.univie.ac.at/vasp/vasp/vasp.html We'll use LORBIT = 11, and see if we can distinguish and states. The VASP Manual. From Vaspwiki VASP6, Features that will only be available in VASP.6.X. Magnetism, Spin-orbit coupling, non-collinear magnetism. cp /software/sse/manual/vasp/POTCARs/PBE/2015-09-21/Ni/POTCAR . Ni fcc bulk ISTART = 0 ISPIN = 2 MAGMOM = 1.0 ISMEAR = -5 VOSKOWN = 1 LORBIT = 11.