<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body style="overflow-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;">Adding <span style="font-family: Menlo; font-size: 11px;"> </span><span style="font-family: Menlo; font-size: 11px;">OPTIMIZER to the </span><span style="font-family: Menlo; font-size: 11px;">&OUTER_SCF section solved the problem, thanks a lot for that!</span><div><span style="font-family: Menlo; font-size: 11px;"><br></span></div><div><font face="Menlo"><span style="font-size: 11px;">ELEMENT_CUTOFF also wasn’t properly defined, it should have as many entries as different atomic kinds in the .xyz file.</span></font></div><div><font face="Menlo"><span style="font-size: 11px;"><br></span></font></div><div><font face="Menlo"><span style="font-size: 11px;">The calculation is now running.<br></span></font><div><br><blockquote type="cite"><div>On 31 May 2025, at 09:48, Marcella Iannuzzi <marci.akira@gmail.com> wrote:</div><br class="Apple-interchange-newline"><div><meta charset="UTF-8"><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">Hello Marko Miladenovic</span><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><br></div><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">I think you need to define an optimiser within the <font><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 style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">Regards</div><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">Marcella</div><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><br></div><div class="gmail_quote" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><div dir="auto" class="gmail_attr">On Friday, May 30, 2025 at 10:46:33 PM UTC+2 marko...@<a href="http://gmail.com/">gmail.com</a><span class="Apple-converted-space"> </span>wrote:<br></div><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: 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> <span class="Apple-converted-space"> </span>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 =====<span class="Apple-converted-space"> </span><br><br> <span class="Apple-converted-space"> </span>8 cdft_scf_loop<br> <span class="Apple-converted-space"> </span>7 qs_energies<br> <span class="Apple-converted-space"> </span>6 qs_forces<br> <span class="Apple-converted-space"> </span>5 cp_eval_at<br> <span class="Apple-converted-space"> </span>4 cp_opt_gopt_step<br> <span class="Apple-converted-space"> </span>3 geoopt_lbfgs<br> <span class="Apple-converted-space"> </span>2 cp_geo_opt<br> <span class="Apple-converted-space"> </span>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><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><br class="webkit-block-placeholder"></div><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; 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