<div dir="ltr">When I add that line I get the error <div><br></div><div>
<p class=""><span class=""> from read_namelists : error # 19</span></p>
<p class=""><span class=""> reading namelist system </span></p><p class=""><span class=""><br></span></p><p class="">For reference, here is my input.scf :</p><div><br></div><div><br></div><div><div>&SYSTEM</div><div>ibrav=0,</div><div>celldm(1)=7.257709698d0,nat=7,ntyp=3,</div><div>ecutwfc=150,ecutrho=450,</div><div>occupations='fixed'</div><div>starting_magnetization(2) = 1</div><div>lda_plus_u=.TRUE.</div><div>lda_plus_u_kind=1,</div><div>occupations='smearing', smearing='cold', degauss=0.02</div><div>Hubbard_U(2)=4.5,</div><div>lspinorb=.true.,</div><div>noncolin=.true.,</div><div>/</div><div>&ELECTRONS</div><div>conv_thr=1.0D-8,</div><div>mixing_mode='plain',</div><div>mixing_beta=0.7,</div><div>diagonalization='cg',</div><div>/</div><div>ATOMIC_SPECIES</div><div> Ca 40.078 ca_pbesol_v1.uspp.F.UPF</div><div> Ru 101.07 ru_pbesol_v1.2.uspp.F.UPF</div><div> O 15.999 o_pbesol_v1.2.uspp.F.UPF</div><div><br></div><div>ATOMIC_POSITIONS</div><div>Ca 0.352793 0.352792 0.705551</div><div>Ca 0.647207 0.647208 0.294449</div><div>Ru 0.000000 0.000000 0.000000</div><div>O 0.000000 0.500000 0.000000</div><div>O 0.500000 0.000000 0.000000</div><div>O 0.169654 0.169654 0.339155</div><div>O 0.830346 0.830346 0.660845</div><div><br></div><div>K_POINTS automatic</div><div> 6 6 6 0 0 0 </div><div><br></div><div>CELL_PARAMETERS cubic</div><div>1.000000 -0.000108 -0.000048</div><div>-0.000108 1.000000 -0.000048</div><div>-0.499910 -0.499910 1.554608</div></div></div><div><br></div><div><br></div><div>Thank you,</div><div>Eva</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Sep 1, 2015 at 2:08 AM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>I think you have to specify "lda_plus_u_kind=1"<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">On Tue, Sep 1, 2015 at 12:33 AM, E. H. Smith <span dir="ltr"><<a href="mailto:ehs73@cornell.edu" target="_blank">ehs73@cornell.edu</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><div dir="ltr">Dear all,<div><br></div><div>I have been trying to do computations on a system with both a Hubbard U and spin-orbit coupling. However, when I set</div><div>
<p><span>lda_plus_u=.TRUE.</span></p><p><span>Hubbard_U(2)=4.5,</span></p><p><span>lspinorb=.true.,</span></p><p><span>
</span></p><p><span>noncolin=.true.,</span></p><p><br></p></div><div>I get the following error:</div><div>
<p><span> from vhpsi : error # 1</span></p>
<p><span> nstart<>counter</span></p></div><div><br></div><div>I found an old thread on the forum from 2010 describing the same problem.</div><div><br></div><div><a href="http://qe-forge.org/pipermail/pw_forum/2010-May/091318.html" target="_blank">http://qe-forge.org/pipermail/pw_forum/2010-May/091318.html</a><br></div><div><br></div><div>At the time, LDA+U+spin orbit coupling was not supported. Is this still the case?</div><div><br></div><div>Thanks in advance,</div><div>Eva Smith</div></div>
<br></div></div>_______________________________________________<br>
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a></font></span></span></div></div></div></div>
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