In the kpoints section you four numbers instead of 3 correct it maybe that Wil help <div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Thu, Apr 17, 2025, 12:49 PM Anirudh Natarajan <<a href="mailto:anirudhnatarajan23@gmail.com">anirudhnatarajan23@gmail.com</a>> wrote: </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">I am currently attempting to run a cell optimization for a Ni based system, and have used 0.1 smearing and added_mos = -1 but it says insufficient MOs, and I have tried multiple values of MOs manually. Can someone help me in this regard, thanks in advance. I have also attached the input file. ******************************************************************************* Kpoints ******************************************************************************* BRILLOUIN| Gamma-point calculation BRILLOUIN| K-Point point group symmetrization OFF BRILLOUIN| Wavefunction type COMPLEX BRILLOUIN| Use full k-point grid ******************************************************************************* ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000-2024) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* *** WARNING in qs_environment.F:1564 :: Kpoints: Different number of MOs *** *** requested. The number of beta MOs will be set to the number alpha MOs. *** ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ Extra MOs (ADDED_MOS) are required for smearing * * | * * O/| * * /| | * * / \ qs_environment.F:1575 * ******************************************************************************* ===== Routine Calling Stack ===== 2 qs_init_subsys 1 CP2K -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank" rel="noreferrer">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/2cee3928-e1de-4dc4-ac97-318570a8ec8dn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="noreferrer">https://groups.google.com/d/msgid/cp2k/2cee3928-e1de-4dc4-ac97-318570a8ec8dn%40googlegroups.com</a>. </blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/CAPzb9V-y2Ujq7ZE71xb7BpippUt6sVrwUQW91t1fHVVYA5251A%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAPzb9V-y2Ujq7ZE71xb7BpippUt6sVrwUQW91t1fHVVYA5251A%40mail.gmail.com</a>.