[CP2K-user] [CP2K:21390] Smearing problems and insufficient orbitals in optimization.

[Michael LaCount]

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.

On Thursday, April 17, 2025 at 4:58:00 AM UTC-7 abd el ali el omrani wrote:

> 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 <anirudhna... 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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>>
>

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