<div dir="auto">Thanks for pointing out the error. But can you tell me how do I perform  an scf calculation including both, the spin polarization and spin orbit coupling, simultaneously ?</div><br><div class="gmail_quote"><div dir="ltr">On Sat, Sep 1, 2018, 4:05 PM Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com">paulatz@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="auto">The problem is that noncolin=.true. and nspin=2 are not compatible. Kind regards <br><br><div data-smartmail="gmail_signature">-- <br>Lorenzo Paulatto<br>Written on a virtual keyboard with real fingers</div></div><br><div class="gmail_quote"><div dir="ltr">On Fri, 31 Aug 2018, 23:11 Asad Mahmood, <<a href="mailto:amahmood@phys.qau.edu.pk" target="_blank" rel="noreferrer">amahmood@phys.qau.edu.pk</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="auto">Please reply anyone who may know the solution to this issue. It is very urgent and I am unable to find it anywhere. <div dir="auto"><br></div><div dir="auto">Anxiously waiting.</div></div><br><div class="gmail_quote"><div dir="ltr">On Thu, Aug 30, 2018, 11:03 PM Asad Mahmood <<a href="mailto:amahmood@phys.qau.edu.pk" rel="noreferrer noreferrer" target="_blank">amahmood@phys.qau.edu.pk</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div dir="ltr"><div>Hi,</div><div><br></div><div>In trying to compute spin-polarized band structure along-with turning on spin orbit coupling for hydrogenated silicene. For this I included the following lines in input file:</div><div><br></div><div>nspin = 2</div><div>starting_magnetization = 0.7</div><div>noncolin = .true</div><div>lspinorb = .true</div><div><br></div><div>But I get an error:</div><div><br></div><div><br>     Program PWSCF v.5.2.0 starts on 30Aug2018 at 22:41:17<br><br>     This program is part of the open-source Quantum ESPRESSO suite<br>     for quantum simulation of materials; please cite<br>         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>          URL <a href="http://www.quantum-espresso.org" rel="noreferrer noreferrer noreferrer" target="_blank">http://www.quantum-espresso.org</a>",<br>     in publications or presentations arising from this work. More details at<br>     <a href="http://www.quantum-espresso.org/quote" rel="noreferrer noreferrer noreferrer" target="_blank">http://www.quantum-espresso.org/quote</a><br><br>     Parallel version (MPI), running on     8 processors<br>     R & G space division:  proc/nbgrp/npool/nimage =       8<br>     Waiting for input...<br>     Reading input from standard input<br><br>     Current dimensions of program PWSCF are:<br>     Max number of different atomic species (ntypx) = 10<br>     Max number of k-points (npk) =  40000<br>     Max angular momentum in pseudopotentials (lmaxx) =  3<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine iosys (1):<br>     noncolin .and. nspin==2 are conflicting flags<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br>~                   </div><div><br></div><div><br></div><div>I tried by removing nspin = 2 but then the bands are no longer spin polarized. Please help.<br></div></div></div>
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