Hi - thanks a lot for the answer.<div>So far I've tried using 6-311ppG2d2p for O and <span style="font-family: __fkGroteskNeue_598ab8, __fkGroteskNeue_Fallback_598ab8, ui-sans-serif, system-ui, -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, "Helvetica Neue", Arial, "Noto Sans", sans-serif, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; font-size: 16px;">def2-QZVP / </span><span style="font-family: __fkGroteskNeue_598ab8, __fkGroteskNeue_Fallback_598ab8, ui-sans-serif, system-ui, -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, "Helvetica Neue", Arial, "Noto Sans", sans-serif, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; font-size: 16px;">QZVPP-MOLOPT-PBE-ae / </span><span style="font-family: __fkGroteskNeue_598ab8, __fkGroteskNeue_Fallback_598ab8, ui-sans-serif, system-ui, -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, "Helvetica Neue", Arial, "Noto Sans", sans-serif, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; font-size: 16px;">aug-cc-Q for Ti but I keep getting</span></div><div><span style="font-family: __fkGroteskNeue_598ab8, __fkGroteskNeue_Fallback_598ab8, ui-sans-serif, system-ui, -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, "Helvetica Neue", Arial, "Noto Sans", sans-serif, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; font-size: 16px;">the same CPASSERT error message. What other basis-sets would you recommend? Thanks!</span></div><span style="box-sizing: border-box; border: 0px solid rgb(229, 231, 235); scrollbar-color: auto; scrollbar-width: auto; font-family: __fkGroteskNeue_598ab8, __fkGroteskNeue_Fallback_598ab8, ui-sans-serif, system-ui, -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, "Helvetica Neue", Arial, "Noto Sans", sans-serif, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; font-size: 16px;"><br /></span><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">El viernes, 20 de diciembre de 2024 a las 10:50:05 UTC+1, Krack Matthias escribió:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
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<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt">Hi<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">one problem with your input is that you are using basis sets optimized for GTH pseudopotentials instead of all-electron basis sets. Moreover, an EPS_DEFAULT value of
1.0E-3 is by far too large, try 1.0E-12.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Best<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Matthias<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
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<b><span style="color:black">From: </span></b><span style="color:black"><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Miguel RP <<a href data-email-masked rel="nofollow">miguel...@gmail.com</a>><br>
<b>Date: </b>Friday, 20 December 2024 at 10:18<br>
<b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:20989] CPASSERT failed error<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Hello - I am attempting<span style="font-size:11.5pt;font-family:"Arial",sans-serif;color:#1d1c1d;background:#f8f8f8"> to perform an all-electron calculation in CP2K by changing the <b>POTENTIAL</b> keyword to <b>ALL</b> and
applying the Gaussian and Augmented Plane Waves (GAPW) method. While the calculations initially run without issue, they consistently terminate with an error that is both frustrating and difficult to resolve...*******************************************************************************</span><span style="font-size:11.5pt;font-family:"Arial",sans-serif;color:#1d1c1d"><br>
<span style="background:#f8f8f8"> * ___ *</span><br>
<span style="background:#f8f8f8"> * / \ *</span><br>
<span style="background:#f8f8f8"> * [ABORT] *</span><br>
<span style="background:#f8f8f8"> * \___/ CPASSERT failed *</span><br>
<span style="background:#f8f8f8"> * | *</span><br>
<span style="background:#f8f8f8"> * O/| *</span><br>
<span style="background:#f8f8f8"> * /| | *</span><br>
<span style="background:#f8f8f8"> * / \ task_list_methods.F:180 *</span><br>
<span style="background:#f8f8f8"> *******************************************************************************<br>
At the beginning I thought It could be due to the processors grouping, so I reduced the </span></span><span style="font-size:9.0pt;font-family:Monaco">NGRIDS</span><span style="font-size:11.5pt;font-family:"Arial",sans-serif;color:#1d1c1d;background:#f8f8f8">keyword
but I'm getting the same error again and again.</span><u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.5pt;font-family:"Arial",sans-serif;color:#1d1c1d;background:#f8f8f8">I attach the CP2K input and slurm files.</span><u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.5pt;font-family:"Arial",sans-serif;color:#1d1c1d;background:#f8f8f8"><br>
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</span><u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.5pt;font-family:"Arial",sans-serif;color:#1d1c1d;background:#f8f8f8">Thanks a lot in advance!</span><u></u><u></u></p>
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</div></div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div><div><p class="MsoNormal" style="margin-left:36.0pt">-- <br>
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