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<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US">Hi Nie<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Remove the comment “# or CG”, i.e. everything after “@SET opt_algo CG” in line 1 and try again.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:12.0pt;color:black">From:
</span></b><span style="font-size:12.0pt;color:black">"cp2k@googlegroups.com" <cp2k@googlegroups.com> on behalf of Youmu <youmusplendor@gmail.com><br>
<b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Date: </b>Friday, 2 September 2022 at 10:18<br>
<b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:17589] IF statement doesn't work.<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Dear CP2K all, <o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">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.<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">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.<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Can anyone tell me how to use IF statement correctly in CP2K .inp file?<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">I am using CP2K v7.1 and any reply will be helpful!<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Here I attached my test input and output files.<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Yours,<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Nie<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">-- <br>
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