<html><head></head><body><div class="ydp363a7e5dyahoo-style-wrap" style="font-family:verdana, helvetica, sans-serif;font-size:13px;"><div><div dir="ltr" data-setdir="false">I replaced it with what you suggested but still getting the same error. Do you think that I would be able to download it from the cp2k page...?</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">-Monu</div></div>
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On Wednesday, 3 February, 2021, 02:05:07 pm GMT-5, 'Frederick Stein' via cp2k <...@googlegroups.com> wrote:
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<div><div id="yiv3552597223"><div><div>Hi Monu,</div><div><br clear="none"></div><div>Can you replace line 1186 by " 1 0 10 "?</div><div><br clear="none"></div><div>Best,</div><div><br clear="none"></div><div>Frederick<br clear="none"></div><br clear="none"><div class="yiv3552597223gmail_quote"><div class="yiv3552597223gmail_attr">Monu Joy schrieb am Sonntag, 31. Januar 2021 um 17:46:36 UTC+1:<br clear="none"></div><blockquote class="yiv3552597223gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204, 204, 204);padding-left:1ex;"><div><div style="font-family:verdana, helvetica, sans-serif;font-size:13px;"><div><div dir="ltr" style="font-size:13px;">Hi <span><span style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;">Frederick</span></span></div><div dir="ltr" style="font-size:13px;"><span><span style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;"><br clear="none"></span></span></div><div dir="ltr" style="font-size:13px;"><span><span style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;">Thanks for the response, and please see the attached file. I wasn't able to find the PBE0 Pseudopotential file in the default cp2k <span><span style="color:rgb(0,0,0);font-family:Helvetica Neue, Helvetica, Arial, sans-serif;">Pseudopotential/basis set file directory</span></span> (...<span>cp2k/cp2k/data</span>) and I can ask my system admin to put the file in, but before that, I would like to make sure this file is error-free. I have tried both with and without the extension (.txt) but the error is the same.</span></span></div><div dir="ltr" style="font-size:13px;"><span><span style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;"><br clear="none"></span></span></div><div dir="ltr" style="font-size:13px;"><span><span style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;">For the test calculation, I used this file from the local working directory.</span></span></div><div dir="ltr" style="font-size:13px;"><span><span style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;"><br clear="none"></span></span></div><div dir="ltr" style="font-size:13px;"><span><span style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;">Thank you so much.</span></span></div><div style="font-size:13px;"><br clear="none"></div><div><div style="font-family:verdana, helvetica, sans-serif;"><div><div dir="ltr"><div><div><div dir="ltr"><font size="2">-Monu</font></div></div></div></div></div></div></div></div>
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On Sunday, 31 January, 2021, 05:06:01 am GMT-5, 'Frederick Stein' via cp2k <<a shape="rect" target="_blank" rel="noreferrer noopener">c...@googlegroups.com</a>> wrote:
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</div></div></div><div><div><div style="font-family:'Helvetica Neue', Helvetica, Arial, sans-serif;font-size:13px;color:#26282a;"><div><div><div><div>Hi Monu,</div><div><br clear="none"></div><div>Your pseudopotentials file seems to be self-made. Can you upload it too?</div><div><br clear="none"></div><div>Best,</div><div><br clear="none"></div><div>Frederick<br clear="none"></div><br clear="none"><div><div>Monu Joy schrieb am Sonntag, 31. Januar 2021 um 01:34:04 UTC+1:<br clear="none"></div><blockquote style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex;"><div><div style="font-family:verdana, helvetica, sans-serif;font-size:13px;"><div><div dir="ltr">Hi there</div><div dir="ltr"><br clear="none"></div><div dir="ltr">How can I eliminate this error...? I was trying to do a PBE0 calculation but I was getting this error.</div><div><br clear="none"></div><div dir="ltr"><img title="Inline image" alt="Inline image" src="https://groups.google.com/group/cp2k/attach/dca1401ca3415/1612052930754blob.jpg?part=0.1&view=1" style="max-width:507px;width:100%;"><br clear="none"><span></span><br clear="none"></div><div dir="ltr">-Monu</div><div><div style="font-family:verdana, helvetica, sans-serif;font-size:13px;"><span></span><div><div dir="ltr"><div><div><div><span style="font-size:small;">======================================</span><br clear="none"></div><div><div style="color:rgb(0,0,0);font-family:verdana, helvetica, sans-serif;"><div style="font-size:small;"><font face="verdana, helvetica, sans-serif" size="2">Monu Joy</font></div><div style="font-size:small;"><font face="verdana, helvetica, sans-serif" size="2">Graduate Student & Teaching Assistant<br clear="none"></font><div style="font-family:Helvetica, Arial, sans-serif;margin-top:5px;"><i>Functional Materials Design & X-ray Diffraction Lab (Office: CAMP 328)</i><br clear="none"></div><div style="font-family:Helvetica, Arial, sans-serif;margin-top:5px;">Department of Chemistry & Biomolecular Science, Box 5814<br clear="none">Clarkson University, Potsdam, NY 13699, USA</div></div><div dir="ltr" style="font-size:small;"><font face="verdana, helvetica, sans-serif" size="2"><br clear="none">E-mail: <a shape="rect" target="_blank" rel="noreferrer noopener">j...@clarkson.edu</a> | Mob: <a shape="rect" target="_blank" rel="noreferrer noopener">+1 (315) 323-4313</a></font><div><br clear="none"></div></div></div><div><div style="color:rgb(0,0,0);font-family:verdana, helvetica, sans-serif;">Web Page</div></div><div style="color:rgb(0,0,0);font-family:verdana, helvetica, sans-serif;">======================================</div></div></div></div></div></div></div></div></div></div></div></blockquote></div>
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