[CP2K-user] [CP2K:21381] Smearing problems and insufficient orbitals in optimization.

[abd el ali el omrani]

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

On Thu, Apr 17, 2025, 12:49 PM Anirudh Natarajan <
anirudhnatarajan23 at gmail.com> wrote:

> 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
>
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