Hello Marko Miladenovic<div><br /></div><div>I think you need to define an optimiser within the <font color="#000000"><span style="font-family: Menlo; font-size: 11px;">CDFT_OPT </span><font face="Menlo"><span style="caret-color: rgb(251, 0, 7); font-size: 11px;">section</span></font></font><br /><br /></div><div>Regards</div><div>Marcella</div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, May 30, 2025 at 10:46:33 PM UTC+2 marko...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">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></blockquote></div>

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