CDFT calculation failure

[Marko Mladenovic]

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

[Marcella Iannuzzi]

Hello Marko Miladenovic

I think you need to define an optimiser within the CDFT_OPT section

Regards

Marcella

[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.

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