Dear CP2K developers and users,<div><br /></div><div> In an earlier test of hybrid DFT TDDFT calculation using a workable CP2K 2025.01on a different server, I encountered a memory issue that prevent me from running the job.</div><div> In the test, I ran PBE single point calculation to obtain the wavefunction file, then read this file to start a PBE0 TDDFT single point calculation. The system of interest is an pure organic molecular cyrstal with 200 atoms in the unit cell. I used a 3*4*1 MP mesh for the k-points sampling in the first Brillouin zone. However, in the TDDFT calculation, the program has some memory overflow (as told by the administrator staff of the server) that kills the job.</div><div> Has anyone seen similar issue? Any clue to fix it?</div><div><br /></div><div> Please find the input and output in the attachment.</div><div><br /></div><div> Thanks!</div><div><br /></div><div> Guozhen</div><div><br /></div><div><br /></div><div><br /></div><div><br /></div>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/492c59ae-dc23-41a4-9c94-2c0e7f18f275n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/492c59ae-dc23-41a4-9c94-2c0e7f18f275n%40googlegroups.com</a>.<br />