[CP2K-user] [CP2K:21782] Re: SCF converges for outer circle but SCF does not converge in general

[Marcella Iannuzzi]

Hi Josh

The eps_scf  for the inner and outer loop are set at different values
>From the reference manual: Notice that the EPS_SCF of the inner loop also 
determines the value that can be reached in the outer loop, typically 
EPS_SCF of the outer loop must be smaller than or equal to EPS_SCF of the 
inner loop. 

Regards
Marcella

                       
--------------------------------------------------------

                        max_scf:                                            
  25

                        max_scf_history:                                   
    0

                        max_diis:                                          
    4

                        
--------------------------------------------------------

                        eps_scf:                                        
5.00E-07

                        eps_scf_history:                                
0.00E+00

                        eps_diis:                                       
1.00E-01

                        eps_eigval:                                     
1.00E-05

                        
--------------------------------------------------------

                        level_shift [a.u.]:                             
0.000000

                        
--------------------------------------------------------

                        Outer loop SCF in use

                        No variables optimised in outer loop

                        eps_scf                                         
1.00E-05

                        max_scf                                             
  10

                        No outer loop optimization

                        step_size                                       
5.00E-01

On Wednesday, August 27, 2025 at 12:48:34 PM UTC+2 edzards... at gmail.com 
wrote:

> Dear CP2K comunity,
>
> I was running a single-point energy calculation with PBE0 on MOF5 with a 
> hydrogen molecule inside. Somehow, after the third outer SCF loop, the 
> calculation seems to have converged. But the next line clearly states that 
> it failed.
>
>   outer SCF iter =    3 RMS gradient =   0.58E-05 energy =     
>  -1195.0423806694
>   outer SCF loop converged in   3 iterations or   75 steps
>
>
>
>  *******************************************************************************
>  *   ___                                                                   
>     *
>  *  /   \                                                                 
>      *
>  * [ABORT]                                                                 
>     *
>  *  \___/     SCF run NOT converged. To continue the calculation 
> regardless,   *
>  *    |             please set the keyword IGNORE_CONVERGENCE_FAILURE.     
>     *
>  *  O/|                                                                   
>      *
>  * /| |                                                                   
>      *
>  * / \                                                           
>  qs_scf.F:611 *
>
>  *******************************************************************************
>
> I was wondering why this happens. Additionally, I get an error message 
> from Slurm, and I assume that this might cause the problem.
>
> --------------------------------------------------------------------------
> MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
> with errorcode 1.
>
> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
> You may or may not see output from other processes, depending on
> exactly when Open MPI kills them.
> --------------------------------------------------------------------------
> [c0365:144409] 191 more processes have sent help message help-mpi-api.txt 
> / mpi-abort
> [c0365:144409] Set MCA parameter "orte_base_help_aggregate" to 0 to see 
> all help / error messages
>
> The Slurm script, the error, and also CP2K in- and output files are 
> attached. Any help is appreciated. Also, if more information is needed, I 
> am happy to provide it.
>
> Thank you very much, and all the best
> Josh
>

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