<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Shu-Ting and General Audience,<div class=""><br class=""></div><div class="">Shu-Ting, thank you very much for your comments and for sharing with me your NCPP file, it is very kind of you. Using your file, I have run the relaxation and plane wave convergence. In the attached figure I compare both the PAW and NCPP band structures. They have a good match at low energies around the Fermi level, which is what I am interested in, and both give band gaps similar to what is reported in the literature. However, there are differences at 2eV, and beyond. I do not expect perfect match, since they come from different pseudo potentials, but I wonder if this ‘’bandstructure check’’ is good enough to trust your NCPP file, given that I am only interested in energies around +/- 1eV around the Fermi level.</div><div class=""><br class=""></div><div class="">In regard to the purpose of my Wannier calculation, I wish to obtain a few MLWF’s around the band gap, and then construct a Wannier-tight-binding model for optical properties. The idea is to compare this Wannier model with another one we already have. Then as a first step I should obtain the .xsf files and this is where I am stuck. Using the NCPP scheme, I get the following error</div><div class=""><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> from pw2wannier90 : error # 1</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> write_unk not implemented with ncls</div></div><div class=""><br class=""></div><div class="">From other posts in this forum, it seems that plotting the MLWFs is NOT implemented for SOC (correct?), but it is indeed possible to compute the MLWF’s, as it is done in example17 ( I ran it successfully). </div><div class=""><br class=""></div><div class="">Following this example17, I tried to get the MLWF and their spreads (<span style="font-family: Menlo; font-size: 11px;" class="">write_unk = .false., </span><span style="font-family: Menlo; font-size: 11px;" class="">wannier_plot = false, plot_bands=false), </span>but then I get this other error:</div><div class=""><span style="font-family: Menlo; font-size: 11px;" class=""><br class=""></span></div><div class=""><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">Found a mismatch in sn.eig</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">Wanted band : 21 found band : 1</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">Wanted kpoint: 1 found kpoint: 2</div><p style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;" class=""> <br class="webkit-block-placeholder"></p><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">A common cause of this error is using the wrong</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">number of bands. Check your input files.</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">If your pseudopotentials have shallow core states remember</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class="">to account for these electrons.</div><p style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;" class=""> <br class="webkit-block-placeholder"></p><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> Exiting.......</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;" class=""> param_read: mismatch in sn.eig</div></div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">I inspected the input files but can’t figure out what is causing this mismatch (<font face="Menlo" class="">nbnd</font> in pwscf and num_bands in .win are the same). Would this be related to the fact that the NCPP includes those d-electrons?</div><div class=""><span style="font-family: Menlo; font-size: 11px;" class=""><br class=""></span></div><div class="">Thanks,</div><div class="">Temok</div><div class=""><br class=""></div><div class="">PhD Candidate</div><div class="">University of Toronto</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""> </div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""></div></body></html>