<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="">Dear QE Developers,<div class=""><br class=""></div><div class="">I am writing on behalf of the aiida-quantumespresso developers. We would like to implement an handler for the following error:</div><div class=""><br class=""></div><div class="">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class=""> Error in routine scale_h (1):<br class=""> Not enough space allocated for radial FFT: try restarting with a larger cell_factor.<br class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div class=""><br class=""></div><div class="">This occurred in some cases for some structure undergoing huge volume relaxation. Looking at the definition of the input `cell_factor`, we noticed it is related to some Pseudopotential table generation.</div><div class=""><br class=""></div><div class="">Thus the questions:</div><div class="">1. Would it be fine to just start the vc-relax FROM SCRATCH using the last calculated structure?</div><div class="">2. Or it would be more proper to RESTART the vc-relax structure but with increased `cell_factor` (e.g. twice as much)? (As the error suggested)</div><div class=""><br class=""></div><div class="">Any suggestion is highly appreciated.</div><div class=""><br class=""></div><div class="">Thanks a lot and best wishes,</div><div class="">Lorenzo</div><div class=""><br class=""><div class="">
<meta charset="UTF-8" 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="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="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="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="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><div class="">********************************</div><div class="">Lorenzo Bastonero</div><div class=""><br class=""></div><div class="">PhD Student</div><div class="">U Bremen Excellence Chair,<br class="">Bremen Center for Computational Materials Science,<br class="">and MAPEX Center for Materials and Processes</div><div class=""><br class=""></div><div class="">University of Bremen</div><div class="">Faculty of Production Engineering</div><div class="">TAB-Building, Room 3.32</div><div class="">Am Fallturm 1</div><div class="">28359 Bremen, DE</div><br class="Apple-interchange-newline"><a href="http://www.hmi.uni-bremen.de/" class="">http://www.hmi.uni-bremen.de/</a></div></div></div></div></div></div>
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