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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Hi Karl<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Try<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US">&XC<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US"> &XC_FUNCTIONAL<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US"> &GGA_XC_HCTH_120<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US">
</span><span lang="DE-CH" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US">&END GGA_XC_HCTH_120<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US"> &END XC_FUNCTIONAL<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;font-family:Consolas;mso-fareast-language:EN-US">&END XC<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<b><span lang="EN-US" style="color:black">From: </span></b><span lang="EN-US" style="color:black">'Irikura, Karl K. Dr. (Fed)' via cp2k <cp2k@googlegroups.com><br>
<b>Date: </b>Monday, 3 March 2025 at 19:10<br>
<b>To: </b>cp2k@googlegroups.com <cp2k@googlegroups.com><br>
<b>Subject: </b>RE: [CP2K:21239] How to run UKS ?<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:11.0pt">Hi Matthias,</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:11.0pt"> </span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:11.0pt">Thank you for the info!
</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:11.0pt"> </span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:11.0pt">I am having trouble with the syntax to use LIBXC. These attempts failed:</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:10.0pt;font-family:"Courier New""> &XC</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:10.0pt;font-family:"Courier New""> &XC_FUNCTIONAL HYB_GGA_XC_B3LYP</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:10.0pt;font-family:"Courier New""> &END XC_FUNCTIONAL</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:10.0pt;font-family:"Courier New""> &END XC</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:11.0pt"> </span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:11.0pt">And
</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:10.0pt;font-family:"Courier New""> &XC</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:10.0pt;font-family:"Courier New""> &HYB_GGA_XC_B3LYP</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:10.0pt;font-family:"Courier New""> &END HYB_GGA_XC_B3LYP</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:10.0pt;font-family:"Courier New""> &END XC</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:11.0pt"> </span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:11.0pt">And also</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:10.0pt;font-family:"Courier New""> &HYB_GGA_XC_B3LYP</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:10.0pt;font-family:"Courier New""> &END HYB_GGA_XC_B3LYP</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:11.0pt"> </span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:11.0pt">Thanks for any further tips!</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:11.0pt">-Karl</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:11.0pt"> </span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:11.0pt">P.S. B3LYP because I have used it with success on a closely related system.
</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:11.0pt"> </span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:11.0pt"> </span><span lang="EN-US"><o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><b><span lang="EN-US" style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span lang="EN-US" style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp2k@googlegroups.com <cp2k@googlegroups.com>
<b>On Behalf Of </b>Krack Matthias<br>
<b>Sent:</b> Friday, February 28, 2025 7:13 PM<br>
<b>To:</b> cp2k@googlegroups.com<br>
<b>Subject:</b> Re: [CP2K:21226] How to run UKS ?</span><span lang="EN-US"><o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US"> <o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="DE-CH" style="font-size:11.0pt">Hi Karl</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="DE-CH" style="font-size:11.0pt"> </span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:11.0pt">The xc functional HCTH120 is not implemented in CP2K for LSD. You can try the
<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL.html#gga-xc-hcth-120">
libxc version</a> instead.</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:11.0pt"> </span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:11.0pt">HTH</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:11.0pt"> </span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:11.0pt">Matthias</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-US" style="font-size:11.0pt"> </span><span lang="EN-US"><o:p></o:p></span></p>
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<b><span lang="EN-US" style="color:black">From: </span></b><span lang="EN-US" style="color:black">'Karl Irikura' via cp2k <<a href="mailto:cp2k@googlegroups.com">cp2k@googlegroups.com</a>><br>
<b>Date: </b>Saturday, 1 March 2025 at 00:09<br>
<b>To: </b>cp2k <<a href="mailto:cp2k@googlegroups.com">cp2k@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:21226] How to run UKS ?</span><span lang="EN-US"><o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:72.0pt"><span lang="EN-US">Hi,<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:72.0pt"><span lang="EN-US"> <o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:72.0pt"><span lang="EN-US">I'm trying to run metadynamics on a system that contains a loosely-bound radical anion but am having trouble. <o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:72.0pt"><span lang="EN-US">In isolating the trouble, I reduced the system to just one F atom (fluoride) in the box. I get fatal error "CPASSERT failed" when UKS=.TRUE. (input file attached). The test job runs successfully
if UKS=.FALSE. It is CP2K version 2024.1. <o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:72.0pt"><span lang="EN-US"> <o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:72.0pt"><span lang="EN-US">Thanks for any hints!<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:72.0pt"><span lang="EN-US">Regards,<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:72.0pt"><span lang="EN-US">Karl<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:72.0pt"><span lang="EN-US"> <o:p></o:p></span></p>
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