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.
HTH, Andrea 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: [email protected] twitter: @nwalet > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Bonomea 265 Fax. 0039-040-3787249 I-34136 Trieste (Italy) e-mail: [email protected] _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
