<div role="region" aria-labelledby="c1711" style="margin: 12px 0px; overflow: auto; padding-right: 20px;">Dear CP2K Community,<div>I was running cell+structure optimization of a polymer p<span style="color: rgb(77, 81, 86); font-family: arial, sans-serif;">rimitive cell,</span> which was downloaded from the ccdc official website, using the latest version of 2024 CP2K (running by cp2k.popt) with level PBEsol/DZVP-MOLOPT-SR-GTH, and the K point was set to 3,3,2. This task stuck each time before the 5th step SCF and the output file was no longer updated, but the program was still running (checked by linux command line "top"). This did not happen when submitting other tasks. I wonder why? </div><div>The input and output files are in attachment.</div><div>Many thanks in advance.</div><div>Best</div><div>Suqi</div></div><div style="border-top: 1px solid rgb(232, 234, 237); display: flex; flex-wrap: wrap;"><div tabindex="0" role="link" aria-label="下载文件“PET_cell_opt.inp”" style="background-position: 50% 50%; background-repeat: no-repeat; border-width: 1px 0px 0px 1px; border-top-style: solid; border-left-style: solid; border-top-color: rgb(232, 234, 237); border-left-color: rgb(232, 234, 237); border-image: initial; border-bottom-style: initial; border-bottom-color: initial; border-right-style: initial; border-right-color: initial; height: 120px; margin: 8px; position: relative; width: 180px;"><div style="overflow: hidden; text-overflow: ellipsis; text-wrap: nowrap; background-color: rgb(232, 234, 237); bottom: 0px; color: rgb(95, 99, 104); cursor: pointer; display: flex; left: 0px; padding-left: 4px; padding-right: 30px; position: absolute; right: 0px;"><br /></div></div></div>
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