[CP2K-user] [CP2K:21514] Re: CDFT calculation failure

[Marcella Iannuzzi]

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 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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