<div dir="ltr">Dear 

Matthias,<div><br></div><div>Thanks for your kind help, it works!</div><div><br></div><div>Do have a nice day!</div><div><br></div><div>Nie</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Krack Matthias (PSI) <<a href="mailto:matthias.krack@psi.ch">matthias.krack@psi.ch</a>> 于2022年9月5日周一 15:47写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div class="msg4439292284053864065">





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<p class="MsoNormal"><span lang="DE-CH">Hi Nie<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE-CH"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Remove the comment “# or CG”, i.e. everything after “@SET opt_algo CG” in line 1 and try again.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">HTH<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Matthias<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
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<p class="MsoNormal" style="margin-left:36pt"><b><span style="font-size:12pt;color:black">From:
</span></b><span style="font-size:12pt;color:black">"<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>" <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Youmu <<a href="mailto:youmusplendor@gmail.com" target="_blank">youmusplendor@gmail.com</a>><br>
<b>Reply to: </b>"<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>" <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>><br>
<b>Date: </b>Friday, 2 September 2022 at 10:18<br>
<b>To: </b>"<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>" <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:17589] IF statement doesn't work.<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36pt">Dear CP2K all, <u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36pt">I want to make a template .inp file taking the advantage of the IF statement, but it seems that I haven't found the right way to use it.<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36pt">Below is part of my test input file, and the output file showed the OPTIMIZER used in the GEO_OPT was BFGS even if I had set ${opt_algo} to CG.<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36pt"><img width="440" height="767" style="width: 4.5833in; height: 7.9895in;" id="m_4439292284053864065_x0000_i1025" src="cid:1830e4fb54b4cff311"><u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36pt">Can anyone tell me how to use IF statement correctly in CP2K .inp file?<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36pt">I am using CP2K v7.1 and any reply will be helpful!<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36pt">Here I attached my test input and output files.<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36pt">Yours,<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36pt">Nie<u></u><u></u></p>
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