<div dir="ltr"><div>Hello,</div><div><br></div><div>it's very difficult to guess what is wrong in your input if you don't show it.</div><div>In any case, if you have converged forces and stresses on cut-off(s) and number of k-points/smearing, it might be a good idea to tighten your convergence threshold and reduce the initial trust radius. Maybe your forces and stresses are so loosely converged and your ionic/cell step so big that the system moves to a configuration that is difficult to converge. Or maybe your starting lattice parameter/ionic configuration are very far from equilibrium and the system tries to make a big jump at the beginning. Also, have you tried to start a new scf from the new ionic position?</div><div><br></div><div>Please add your affiliation</div><div><br></div><div>Regards,</div><div><br></div><div>Matteo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno mer 1 lug 2020 alle ore 13:45 Coralie Khabbaz <<a href="mailto:khabbaz.coralie@gmail.com">khabbaz.coralie@gmail.com</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Hello,<div><br></div><div>I am doing a relax calculation on my WNÂ (48 atoms) slab. The first step of scf calculations converged but then the second step didn't converge in 1000 steps (which was my limit). So, the calculations stopped, and I got many files (data-file.xml, charge-density.dat, paw.txt, spin-polarization.dat...) but no output file. If my first scf step converged doesn't that mean that all of my other scf steps should converge but need more steps? Or is there a problem in my input file?</div></div>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div>Matteo Cococcioni<br></div><div>Department of Physics<br></div>University of Pavia<br>Via Bassi 6, I-27100 Pavia, Italy<br>tel +39-0382-987485<br><div>e-mail <a href="mailto:lucio.andreani@unipv.it" target="_blank">matteo.cococcioni@unipv.it</a></div></div></div></div></div></div></div>