[CP2K-user] [CP2K:21515] CDFT calculation failure

[Marko Mladenovic]

Adding  OPTIMIZER to the &OUTER_SCF section solved the problem, thanks a lot for that!

ELEMENT_CUTOFF also wasn’t properly defined, it should have as many entries as different atomic kinds in the .xyz file.

The calculation is now running.

> On 31 May 2025, at 09:48, Marcella Iannuzzi <marci.akira at gmail.com> wrote:
> 
> Hello Marko Miladenovic
> 
> I think you need to define an optimiser within the CDFT_OPT section
> 
> Regards
> Marcella
> 
> On Friday, May 30, 2025 at 10:46:33 PM UTC+2 marko... at gmail.com <http://gmail.com/> wrote:
>> Hello everybody,
>> 
>> I am interested in performing CDFT calculations on strontium titanate (SrTiO3). Namely, I want to localize a hole on the oxygen atom #154. After starting the calculation, I get this error:
>> 
>>   Calculating atomic CDFT charges
>> 
>> 
>>  *******************************************************************************
>>  *   ___                                                                       *
>>  *  /   \                                                                      *
>>  * [ABORT]                                                                     *
>>  *  \___/                                                                      *
>>  *    |                                                                        *
>>  *  O/|                                                                        *
>>  * /| |                                                                        *
>>  * / \                                                    qs_scf_output.F:1047 *
>>  *******************************************************************************
>> 
>> 
>>  ===== Routine Calling Stack ===== 
>> 
>>             8 cdft_scf_loop
>>             7 qs_energies
>>             6 qs_forces
>>             5 cp_eval_at
>>             4 cp_opt_gopt_step
>>             3 geoopt_lbfgs
>>             2 cp_geo_opt
>>             1 CP2K
>> 
>> which doesn't tell much. Has anybody encountered the same issue? Is there anything in my input file that might have caused the problem? I apologize if something is really off in my input: I didn't have a chance to properly test the calculation due to the error I am getting.
>> 
>> Thanks a lot in advance!
>> 
>> Marko Mladenovic,
>> 
>> Senior Researcher
>> Nano-TCAD group
>> ETH Zurich
> 
> 
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