<div style='font-family:Arial; color:#000000; font-size:10px;'><font size="2">Hello,<br><br>It seems that the answer is in the error message: you cannot combine structural optimization with full LDA+U. And as far I know, it is also true for optimization + SOC: they are NOT compatible. So you should better first optimize your structure with a "standard" method and then switch on LDA+U and SOC.<br><br>HTH<br>pascal<br></font><br><div class="hmmessage">Shahid Sattar <sattar28@hotmail.com> wrote:<blockquote type="cite" cite="<SNT153-W12DE4A0FDB53F61062837CC4830@phx.gbl>"><div dir="ltr"><span style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 13.333333969116211px;">Dear QE Fellows,</span><br style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 13.333333969116211px;"><br style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 13.333333969116211px;"><span style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 13.333333969116211px;">I am trying to apply LDA+U+SOC Scheme on Mn-doped silicon system (Magnetism is also incorporated). </span><span style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 13px;">I am using version espresso-5.0.2.</span><span style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 13.333333969116211px;"> After running till first scf cycle (couple of iterations), when it comes to write the forces acting and coordinates of relaxed system, the calculation is crashed with the following error:</span><br style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 13.333333969116211px;"><br style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 13.333333969116211px;"><font style="font-family: arial, sans-serif; font-size: 13.333333969116211px;" color="#ff0000"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<br> Error in routine force_hub (1):<br> forces in full LDA+U scheme are not yet implemented<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br>.......</font><br style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 13.333333969116211px;"><span style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 13.333333969116211px;"><br></span><div><span style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 13.333333969116211px;"><br></span></div><div><span style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 13.333333969116211px;">Can somebody check the input and suggest some solution? </span><div style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 13.333333969116211px;"><br><br>Thank you in advance. Below is the input:<br><br><br>------------------------------<wbr>------------------------------<wbr>-----------------<br>&control<br> calculation='relax',<br> restart_mode='from_scratch',<br> prefix='sil',<br> ! verbosity='high',<br> ! tprnfor=.true.<br> pseudo_dir = '/home/sattar',<br> etot_conv_thr=1.0d-4, ! Total Energy conf. for ionic min.<br> forc_conv_thr=1.0d-3, ! Force conv for ion min.<br> ! tstress=.true.<br> nstep=150,<br> outdir='tmp/',<br> /<br>&system<br> ibrav = 4,<br> a=15.44, b=15.44, c=25,<br> cosab=-0.5, cosbc=0.0, cosac=0.0<br> nat=34, ntyp= 3,<br> ecutwfc = 40,ecutrho=350,<br> occupations='smearing', smearing='fd', degauss=0.01<br> nspin =4,<br> starting_magnetization(1)= 0.0<br> starting_magnetization(2)= 0.5<br> lda_plus_u = .true.<br> lda_plus_u_kind = 1<br> lspinorb=.true.,<br> noncolin=.true.,<br> Hubbard_U(2) = 4.0,<br> Hubbard_J=0.0<br> nosym = .FALSE.<br> /<br> &electrons<br> mixing_beta = 0.3,<br> conv_thr = 1.0d-7,<br> electron_maxstep=300,<br> /<br>&CELL<br> cell_dynamics='bfgs',<br> /<br>&IONS<br> ion_dynamics='bfgs',<br>/<br>ATOMIC_SPECIES<br>Si 28.086 Si.pbe-n-rrkjus_psl.0.1.UPF<br>Mn 54.938 Mn.rel-pbe-spn-rrkjus_psl.0.<wbr>2.3.UPF<br>ATOMIC_POSITIONS (angstrom)<br>Si ....<br>Mn ....<br>;;;<br>;;;<br>;;;<br>;;;<br>;;;<br><br>K_POINTS AUTOMATIC<br>4 4 1 0 0 0<br>------------------------------<wbr>------------------------------<wbr>--------------------</div><div class="yj6qo ajU" style="cursor: pointer; outline: none; padding: 10px 0px; width: 22px; color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 13.333333969116211px;"><div id=":2ln" class="ajR ajS" role="button" tabindex="0" data-tooltip="Hide expanded content" aria-label="Hide expanded content" style="background-color: rgb(216, 216, 216); border: 1px solid rgb(205, 205, 205); clear: both; line-height: 6px; outline: none; position: relative; width: 20px;"><img class="ajT" src="no_image" style="background-image: url(https://ssl.gstatic.com/ui/v1/icons/mail/ellipsis.png); height: 8px; opacity: 0.9; width: 20px; background-position: initial initial; background-repeat: no-repeat no-repeat;"></div></div><span class="HOEnZb adL" style="color: rgb(34, 34, 34); font-family: arial, sans-serif; font-size: 13.333333969116211px;"><font color="#888888"><div><br></div><div><br><br><br>-- <br>Kind Regards,<br>*Shahid Sattar*<br>Ph. D. Student<br>Material Science and Engineering (MSE)<br></div><div>KAUST</div></font></span></div> </div><pre style="font-size:13px;">_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a></pre></blockquote></div><br><br><div style="font-family:Arial; color:#000000; font-size:10px;"><font size="2"><font size="1"></font><br>>-----------------<br>Pascal Boulet<br>Aix-Marseille University <br>MADIREL Laboratory<br>Avenue Normandie-Niemen
<br>13397 Marseille Cedex 20
<br>Email: pascal.boulet@univ-amu.fr
<br>Tel. +33 413 55 18 10
<br>Fax +33 413 55 18 50</font><br><br></div></div>