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<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Hi Frank<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">almost, the following should create an initial Cu 3d^9 spin up (Cu_a) and spin down (Cu_b) antiferromagnetic configuration for CuO:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> &KIND O<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> &BS<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> &ALPHA<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> N 2<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US">
</span><span lang="IT-CH" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US">L 1<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT-CH" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> NEL +2<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT-CH" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> &END ALPHA<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT-CH" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> &BETA<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT-CH" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> N 2<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT-CH" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> L 1<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT-CH" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> NEL +2<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT-CH" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US">
</span><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US">&END BETA<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> &END BS<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> &END KIND<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> &KIND Cu_a<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> &BS<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> &ALPHA<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US">
</span><span lang="IT-CH" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US">N 4 3<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT-CH" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> L 0 2<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT-CH" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> NEL -1 0<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT-CH" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> &END ALPHA<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT-CH" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> &BETA<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT-CH" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> N 4 3<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT-CH" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> L 0 2<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT-CH" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> NEL -1 -2<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT-CH" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US">
</span><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US">&END BETA<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> &END BS<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> &END KIND<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> &KIND Cu_b<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> &BS<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> &ALPHA<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US">
</span><span lang="IT-CH" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US">N 4 3<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT-CH" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> L 0 2<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT-CH" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> NEL -1 -2<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT-CH" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> &END ALPHA<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT-CH" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> &BETA<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT-CH" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> N 4 3<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT-CH" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> L 0 2<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT-CH" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> NEL -1 0<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="IT-CH" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US">
</span><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US">&END BETA<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> &END BS<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:10.5pt;font-family:Consolas;mso-fareast-language:EN-US"> &END KIND<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">Best<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 "mdsimula...@gmail.com" <mdsimulationgroup@gmail.com><br>
<b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Date: </b>Tuesday, 9 August 2022 at 18:10<br>
<b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:17449] Re: CuO - broken symmetry settings<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">Hello, <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">I am attaching an updated input.<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="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt">
Thanks<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">On Sunday, August 7, 2022 at 2:51:23 PM UTC-4 mdsimula...@gmail.com wrote:<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">I am attempting to do a geometry optimization of CuO and it was pointed out on this forum that CuO is antiferomagnetic so I am thinking I need to use broken symmetry. Is someone able to double check my settings:
<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"> &KIND O<br>
ELEMENT O<br>
BASIS_SET DZVP-MOLOPT-SR-GTH<br>
POTENTIAL GTH-PBE<br>
&BS<br>
&ALPHA<br>
N 2<br>
L 1<br>
NEL 2<br>
&END ALPHA<br>
&BETA<br>
N 2<br>
L 1<br>
NEL 2<br>
&END BETA<br>
&END BS<br>
&END KIND<br>
<br>
&KIND Cu_up<br>
ELEMENT Cu<br>
BASIS_SET DZVP-MOLOPT-SR-GTH<br>
POTENTIAL GTH-PBE<br>
&BS<br>
&ALPHA<br>
N 4 3<br>
L 0 2<br>
NEL -1 -1<br>
&END ALPHA<br>
&BETA<br>
N 4 3<br>
L 0 2<br>
NEL -1 0<br>
&END BETA<br>
&END BS<br>
&END KIND<br>
<br>
&KIND Cu_down<br>
ELEMENT Cu<br>
BASIS_SET DZVP-MOLOPT-SR-GTH<br>
POTENTIAL GTH-PBE<br>
&BS<br>
&ALPHA<br>
N 4 3<br>
L 0 2<br>
NEL -1 0<br>
&END ALPHA<br>
&BETA<br>
N 4 3<br>
L 0 2<br>
NEL -1 -1<br>
&END BETA<br>
&END BS<br>
&END KIND<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">Thank you,<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Frank<o:p></o:p></p>
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</blockquote>
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