<html><head><meta http-equiv="Content-Type" content="text/html; charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span class="">Hi,<br class=""></span><span class=""><br class=""></span><span class="">The open_grid.x code with automatic grid of k points in the scf input file produces k points between -0.5 and 0.5 (crystal coords). However, the EPW code requires wave functions for full set of k points from 0 to 1 in the first BZ and gives an error when using k points between -0.5 and 0.5: <br class=""></span><span class=""><br class=""></span><span class="">Error in routine epw_setup (1):</span><span class=""><br class=""></span><span class="">coarse k-mesh needs to be strictly positive in 1st BZ <br class=""></span><span class=""><br class=""></span><div class="">Unfortunately this is a hybrid functional calculation, so I cannot perform nscf calculation or use all k points in scf due to high memory requirement.</div><div class=""><br class=""></div><div class="">Therefore, I tried using the kpoints.x code in the PW/tools to generate IBZ k points between 0 and 1 and specified the weights in scf file. On running open_grid.x on this calculation, I get the error: </div><span class=""><div class=""><br class=""></div></span><span class="">Error in routine exx_grid_init (1):<br class=""> wrong EXX q grid<br class=""></span><span class=""><br class=""></span>Is it not possible to use open_grid.x other than for automatically generated k-points (runs fine in that case)? And is there a way to generate the files for full set of k-points between 0 and 1 instead of -0.5 and 0.5?<div class=""><br class=""></div><div class="">The files for reproducing the error are at: <a href="https://gitlab.com/ahzeeshan/qe-issues/-/tree/master/open_grid" class="">https://gitlab.com/ahzeeshan/qe-issues/-/tree/master/open_grid</a></div><div class=""><br class=""></div><div class="">I used a 4 by 4 by 2 grid of k-points to generate the IBZ using kpoints.x code.</div><div class=""><br class=""></div><div class="">Thanks for your help,</div><div class="">Zeeshan</div><div class=""><span class=""><div class=""><br class=""></div></span><span class=""><div class=""><br class=""></div></span><span class=""><div class=""><br class=""></div></span><span class=""><br class=""></span><span class=""><div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; -webkit-text-stroke-width: 0px; text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">--<br class=""><span style="font-style: normal;" class=""><font face="Arial" size="1" class="">Zeeshan Ahmad</font></span></div><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; -webkit-text-stroke-width: 0px; text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="font-style: normal;" class=""><font face="Arial" size="1" class="">Postdoctoral Scholar<br class="">Pritzker School of Molecular Engineering<br class="">The University of Chicago</font></span></div><div dir="auto" style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><font face="Arial" size="1" class=""></font></div></div></div></div></div></div></div></div></div>
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