<html><head><meta http-equiv="content-type" content="text/html; charset=us-ascii"></head><body style="overflow-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><div>Dear Jonathan,</div><div><br></div><div>the calculation does not fail because of the geometry optimization itself.</div><div>The input requests both</div><div><br></div><div> ADDED_MOS 20</div><div><br></div><div>and orbital transformation through the &OT section. CP2K does not implement</div><div>OT with ADDED_MOS /= 0 and therefore aborts with</div><div><br></div><div> OT with ADDED_MOS/=0 not implemented</div><div><br></div><div>For a ground-state geometry optimization, remove ADDED_MOS. OT optimizes the</div><div>occupied subspace and does not require additional virtual orbitals:</div><div><br></div><div>&SCF</div><div> MAX_SCF 200</div><div> EPS_SCF 1.0E-8</div><div> SCF_GUESS ATOMIC</div><div> &OT</div><div> PRECONDITIONER FULL_SINGLE_INVERSE</div><div> MINIMIZER DIIS</div><div> &END OT</div><div>&END SCF</div><div><br></div><div>If you actually need 20 unoccupied orbitals, remove the &OT section and use</div><div>conventional diagonalization instead, keeping ADDED_MOS 20.</div><div><br></div><div>There is also a separate periodicity mismatch in the input. Because &POISSON</div><div>uses PERIODIC NONE, add PERIODIC NONE to &CELL as well:</div><div><br></div><div>&CELL</div><div> A 30.0 0.0 0.0</div><div> B 0.0 30.0 0.0</div><div> C 0.0 0.0 30.0</div><div> PERIODIC NONE</div><div>&END CELL</div><div><br></div><div>For this isolated, elongated molecule I would also center the coordinates in</div><div>the box using &TOPOLOGY / &CENTER_COORDINATES.</div><div><br></div><div>I reproduced the abort and verified that removing ADDED_MOS allows CP2K to</div><div>pass the failing OT initialization. No source-code change is required.</div><div><br></div><div>If the abort message did not appear in NL.out, capture both stdout and stderr,</div><div>for example:</div><div><br></div><div> mpiexec -n 2 cp2k.psmp -i NL-geo-opt.inp > NL.out 2>&1</div><div><br></div><div>Best regards,</div><div>Thomas</div><div><br><blockquote type="cite"><div>Am 20.07.2026 um 16:12 schrieb Jonathan Torstensen <jonators@gmail.com>:</div><br class="Apple-interchange-newline"><div><div dir="ltr"><div dir="ltr">Kind regards, <div><br></div><div>Jonathan </div><div><br></div></div></div><div><br class="webkit-block-placeholder"></div> -- <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/CABEx5tT9GD7ZSrDbFua9c5-zaiEghRUNHU6FsBZ-vezkOCOdCg%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CABEx5tT9GD7ZSrDbFua9c5-zaiEghRUNHU6FsBZ-vezkOCOdCg%40mail.gmail.com</a>.<br> <span id="cid:f_mrtazwrk0"><NL14.xyz></span><span id="cid:f_mrtazwrz2"><BASIS_MOLOPT></span><span id="cid:f_mrtazws43"><NL.out></span><span id="cid:f_mrtazwru1"><NL-geo-opt.inp></span></div></blockquote></div><br></body></html> <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/FE521A55-C732-4D5C-BE6F-BAA62B828BFC%40gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/FE521A55-C732-4D5C-BE6F-BAA62B828BFC%40gmail.com</a>.<br />