At present (this constraint will be relaxed in the next version) any
QTL-calculations
including SO must be done with a spin-polarized setup (even in a non-magnetic
case, you have to initialize "spin-polarized", but then can use "runsp_c -so ",
and x qtl -up -so
Yes, you have to use -1 or 0 fo
For instance: Phys. Rev. B65, 033407 (2002)
Make sure your slab is very thick (I used eg. 21 layers) and has a large vacuum,
otherwise you get a substantial artificial splitting of degenerate states
(without SO) due to a bonding-antibonding interaction of the two surfaces.
Always compare the calc
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