[Pw_forum] Comparing with and without spin orbit for same pseudo-potential
Andrea Dal Corso
dalcorso at sissa.it
Mon Nov 30 10:40:49 CET 2015
Fully relativistic calculations require fully relativistic PPs.
A calculation with fully relativistic US or PAW PP and lspinorb=.FALSE.
is not allowed. The pw.x code is not able to calculate a scalar
relativistic PP from the fully relativistic one. Instead a fully
relativistic norm conserving PP and lspinorb=.FALSE. is allowed and is
equivalent to a scalar relativistic calculation.
On Sun, 2015-11-29 at 20:15 +0000, Niels Walet wrote:
> 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: Niels.Walet at manchester.ac.uk twitter: @nwalet
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Andrea Dal Corso Tel. 0039-040-3787428
SISSA, Via Bonomea 265 Fax. 0039-040-3787249
I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
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