[Pw_forum] Comparing with and without spin orbit for same pseudo-potential

[Niels Walet]

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?



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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
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email: Niels.Walet at manchester.ac.uk   twitter: @nwalet
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