<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"><style type="text/css">body { background: rgba(255, 254, 254, 255); }</style></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Hi,<div class=""><br class=""></div><div class="">I am quite new to Quantum Espresso (QE). Forgive me if these questions are covered in places that I haven’t yet found.</div><div class=""><br class=""></div><div class="">I have optimized an ionic crystal with a total magnetization. The attached scf calculation gave the result of the last step of the vc-relax calculation. I think the pseudo-potential are standard. They were generated with the compilation of QE.</div><div class=""><br class=""></div><div class="">1. This SCF calculation starts from scratch with<font color="#ffffff" class=""> </font><span style="font-family: Monaco;" class="">224 randomized atomic wfcs</span> even though the K4-prefixed files are all present. Could I have used</div><div class="">Restart_mode = ‘restart’</div><div class="">even though the previous calculation finished?</div><div class=""><br class=""></div><div class="">2. This optimization only used the Gamma point. I would like to plot the bands at all the special points and lines in BZ as per W. Setyawan and S. Curtarolo., Comp. Mat. Sci-Fi. 49, 299 (2010) (SC). I wrote a small routine to generate 61 points spanning that grid for this MCLC_5 crystal. QE/pw seems to have computed the 122 set of bands at all those points. Does open-source software exist for generating those SC k-points for fixed or arbitrary number of k-points along each of these lines?</div><div class=""><br class=""></div><div class="">3. This calculation is unlikely to be the ground state. Experimentally there is no magnetism, but an EPR signal, for a different crystal with far bigger cations. With my limited experience, it seems not worth the cost to look for an anti-ferromagnetic solution. I would like to plot the bands, ideally of both spins separately. QE/bands quits with error message:</div><div class="">The bands
code with constrained magnetization has not been tested.</div><div class="">What would an expert do to get those plots, or the plots that I really should use?</div><div class=""><br class=""></div><div class="">Thank you.</div><div class="">Brett</div><p class="MsoNormal"><o:p class=""></o:p></p>
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