I am running a standard pw calculation. As it says in the title I am trying to
work out how to perform the same calculation with and without spin orbit for
same pseudo-potential--if I use a fully relativistics pseudo-potential (with
SO), and I also try to "switch off" the spin-orbit force (lspinorb=.false.), I
get the error message
error in routine average_pp (1):
FR-PP please use lspinorb=.true.
The documentation is not incredibly clear about this point. I tried various
combinations of the lspinorb and noncolin parameters, but have had no success.
This almost suggests I need to use a scalar relativistic analogue rather than
the same PP? Or am I just missing the point?
---
Prof. Niels R. Walet Phone: +44(0)1613063693
School of Physics and Astronomy Mobile: +44(0)7516622121
The University of Manchester Room 7.7, Schuster Building
Manchester, M13 9PL, UK
email: [email protected] twitter: @nwalet
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