[CP2K-user] [CP2K:21512] 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

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