The issue seems to be that you specified the keyword ADDED_MOS without a value on line 112 without a value. It should be "ADDED_MOS -1".<div><br /></div><div>Also as a note to the previous response CP2K can read 4 values for KPOINTS the 4th being the weight term.<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, April 17, 2025 at 4:58:00 AM UTC-7 abd el ali el omrani wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><p dir="ltr">In the kpoints section you four numbers instead of 3 correct it maybe that Wil help </p>
<br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Apr 17, 2025, 12:49 PM Anirudh Natarajan <<a href data-email-masked rel="nofollow">anirudhna...@gmail.com</a>> wrote:<br></div></div><div class="gmail_quote"><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. <br><br><br><br> *******************************************************************************<br> Kpoints<br> *******************************************************************************<br> BRILLOUIN| Gamma-point calculation<br> BRILLOUIN| K-Point point group symmetrization OFF<br> BRILLOUIN| Wavefunction type COMPLEX<br> BRILLOUIN| Use full k-point grid<br> *******************************************************************************<br><br> *******************************************************************************<br> *******************************************************************************<br> ** **<br> ** ##### ## ## **<br> ** ## ## ## ## ## **<br> ** ## ## ## ###### **<br> ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **<br> ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **<br> ** ## ## ## ## ## ## ## #### ### ## ###### ###### **<br> ** ## ### ## ## ## ## ## ## ## ## ## ## **<br> ** ####### ##### ## ##### ## ## #### ## ##### ## **<br> ** ## ## **<br> ** **<br> ** ... make the atoms dance **<br> ** **<br> ** Copyright (C) by CP2K developers group (2000-2024) **<br> ** J. Chem. Phys. 152, 194103 (2020) **<br> ** **<br> *******************************************************************************<br><br> *** WARNING in qs_environment.F:1564 :: Kpoints: Different number of MOs ***<br> *** requested. The number of beta MOs will be set to the number alpha MOs. ***<br><br><br> *******************************************************************************<br> * ___ *<br> * / \ *<br> * [ABORT] *<br> * \___/ Extra MOs (ADDED_MOS) are required for smearing *<br> * | *<br> * O/| *<br> * /| | *<br> * / \ qs_environment.F:1575 *<br> *******************************************************************************<br><br><br> ===== Routine Calling Stack =====<br><br> 2 qs_init_subsys<br> 1 CP2K<br><br>
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