[Pw_forum] noncolin variable for scalar relativistic pseudopotentials

Mingchao Wang wmc1406 at gmail.com
Fri Mar 4 00:01:00 CET 2016


Dear All,

I calculated band structures of hybrid perovskite CH3NH3PbI3. I chose
non-relativistic pseudopotentials for H, C, N elements, and
scalar-relativistic pseudopotentials for Pb and I elements. In this case,
which value of noncolin should I set, noncolin =.false or noncolin =.true?

If I choose scalar-relativistic pseudopotentials, does this mean nonlinear
calculation will be included automatically?

Best wishes,

MC
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