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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">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<br>
error in routine average_pp (1):<br>
FR-PP please use lspinorb=.true.<br>
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?<br>
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<div style="font-family:Tahoma; font-size:13px"><font style="font-family:Helvetica" size="2"><span style="font-size:10pt">---<br>
Prof. Niels R. Walet Phone: +44(0)1613063693<br>
<i>School of Physics and Astronomy</i> </span></font><font style="font-family:Helvetica" size="2"><span style="font-size:10pt"><font style="font-family:Helvetica" size="2"><span style="font-size:10pt">Mobile: +44(0)7516622121</span></font>
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<i>The University of Manchester </i> </span></font><font style="font-family:Helvetica" size="2"><span style="font-size:10pt"><font style="font-family:Helvetica" size="2"><span style="font-size:10pt"> Room 7.7, Schuster Building</span></font><br>
<i>Manchester, M13 9PL, UK</i> <br>
email: Niels.Walet@manchester.ac.uk twitter: @nwalet<br>
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