Smearing problems and insufficient orbitals in optimization.

Anirudh Natarajan

unread,

Apr 17, 2025, 7:49:35 AM4/17/25

to cp2k

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

cp2k_input.inp

abd el ali el omrani

unread,

Apr 17, 2025, 7:58:00 AM4/17/25

to cp...@googlegroups.com

In the kpoints section you four numbers instead of 3 correct it maybe that Wil help

--
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 cp2k+uns...@googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/2cee3928-e1de-4dc4-ac97-318570a8ec8dn%40googlegroups.com.

Michael LaCount

unread,

Apr 17, 2025, 3:13:16 PM4/17/25

to cp2k

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".

Also as a note to the previous response CP2K can read 4 values for KPOINTS the 4th being the weight term.

Reply all

Reply to author

Forward