Hello everybody,<br /><br />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:<div><br />  Calculating atomic CDFT charges<br /><br /><br /> *******************************************************************************<br /> *   ___                                                                       *<br /> *  /   \                                                                      *<br /> * [ABORT]                                                                     *<br /> *  \___/                                                                      *<br /> *    |                                                                        *<br /> *  O/|                                                                        *<br /> * /| |                                                                        *<br /> * / \                                                    qs_scf_output.F:1047 *<br /> *******************************************************************************<br /><br /><br /> ===== Routine Calling Stack ===== <br /><br />            8 cdft_scf_loop<br />            7 qs_energies<br />            6 qs_forces<br />            5 cp_eval_at<br />            4 cp_opt_gopt_step<br />            3 geoopt_lbfgs<br />            2 cp_geo_opt<br />            1 CP2K<br /><br />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.<br /><br />Thanks a lot in advance!<br /><br />Marko Mladenovic,</div><div><br /><div>Senior Researcher<br />Nano-TCAD group<br />ETH Zurich</div></div>

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