[CP2K-user] [CP2K:21515] CDFT calculation failure
Marko Mladenovic
markoml019 at gmail.com
Sat May 31 16:17:05 UTC 2025
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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