<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Ti has an open d shell in valence. Why don't you treat the system as metallic (i.e. use smearing)? Moreover you might need to take into account spin-polarization as well (nspin=2).<div><br></div><div>HTH</div><div><br></div><div>GS</div><div><br><div><div><div>Il giorno 22/nov/2010, alle ore 13.47, Ettore Baldini Neto ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>Dear QE users,<br><br>I'm kinda new with quantum espresso. I'm trying to relax a Graphene structure with 32C atoms plus one Ti atom at a given position and the structure do not converge.<br>In what follows I copy the input. Could anyone give-me some hint? Is there anything wrong or that can be improved? I'm using the pp's from the QE data base. I'm planning to generate my own pp's soon.<br>I'm using a k-point grid of 6x6x1 since with SIESTA (dzp basis) the energy and force convergence is achieved without problem.<br><br>With best regards,<br><br>************************************************************<br>Dr. Ettore Baldini-Neto<br>Wernher von Braun Center for Advanced Research<br>Campinas, Brazil.<br>************************************************************<br><br>&CONTROL<br> title = 'Graphene mono layer'<br> calculation = "relax" ,<br> restart_mode = 'from_scratch' ,<br> outdir='/home/usuarios/baldini/espresso-4.2.1/tmp/' ,<br> pseudo_dir = '/home/usuarios/baldini/espresso-4.2.1/pseudo' ,<br> etot_conv_thr = 1.0E-4 ,<br> forc_conv_thr = 1.0D-3 ,<br> nstep=50,<br> dt=40,<br> prefix='1MLG_Ti_H2',<br>/<br>&SYSTEM<br> ibrav = 0.,<br> ntyp = 2 ,<br> nat = 33 ,<br> ecutwfc = 50.0 ,<br> ecutrho = 400.0,<br>/<br>&ELECTRONS<br> electron_maxstep = 300.,<br> conv_thr = 1.0d-8 ,<br> mixing_mode = 'plain',<br> mixing_beta = 0.5,<br> diagonalization = 'cg' ,<br> diago_cg_maxiter = 50,<br>/<br>&IONS<br>/<br>CELL_PARAMETERS<br>16.12131954 9.383047808 0.0000000<br>0.00000000 18.658162370 0.0000000<br>0.0000000 0.0000000 56.6893424<br>ATOMIC_SPECIES<br>C 12.0107 C.pbe-van_ak.UPF<br>Ti 47.8670 Ti.pbe-sp-van_ak.UPF<br>ATOMIC_POSITIONS angstrom<br>C 2.89163 7.40219 1.8862<br>C 3.59292 8.63832 1.8826<br>C 3.60349 6.16702 1.8884<br>C 5.0186 8.64501 1.8612<br>C 5.0215 6.16598 1.8904<br>C 5.73302 7.40522 1.8718<br>C 1.47184 7.39616 1.891<br>C 2.89112 9.87066 1.886<br>C 2.89471 4.93264 1.8916<br>C 5.73319 9.8885 1.8612<br>C 5.73643 4.9413 1.8924<br>C 7.16348 7.41203 1.882<br>C 1.47474 4.9269 1.8924<br>C 0.762281 8.62783 1.8946<br>C 0.763134 6.16172 1.8914<br>C 1.4715 9.86335 1.8934<br>C 3.60341 11.1095 1.8868<br>C 5.02124 11.1239 1.882<br>C 3.60512 3.70156 1.8932<br>C 5.02645 3.70789 1.891<br>C 7.87807 8.65532 1.8816<br>C 7.16373 9.89497 1.872<br>C 7.16203 4.94814 1.8954<br>C 7.87619 6.17677 1.8996<br>C 5.73634 12.3522 1.8872<br>C 0.772689 3.69102 1.898<br>C 0.762793 1.22003 1.8968<br>C 7.87645 11.1337 1.8894<br>C 7.16203 12.3587 1.889<br>C 7.87201 13.5922 1.8942<br>C 2.89479 2.46619 1.8922<br>C 1.47482 2.45878 1.8952<br>Ti 6.41604 8.65974 3.74<br>K_POINTS {automatic} <br>6.0 6.0 1.0 1.0 1.0 1.0<br><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://www.democritos.it/mailman/listinfo/pw_forum<br></div></blockquote></div><br><div>
<span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div><span class="Apple-style-span" style="color: rgb(126, 126, 126); font-size: 16px; font-style: italic; "><br class="Apple-interchange-newline">§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font class="Apple-style-span" color="#7E7E7E"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div></span>
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