Hi Matthias,<div><br></div><div>Thanks and I understand they are not transferable but I have noticed that CP2K's U values tend to be significantly smaller than other method/codes, by at least half.  For instance, the U value for CuO in VASP and Quantum Espresso is around 7 eV, while for CP2K, I'm finding it to be around 2 eV.</div><div><br></div><div>What makes this large difference?</div><div><br></div><div>I'm trying to understand the differences so I can better match literature properties (spin moment, band gab, cell structure).</div><div><br></div><div>Thanks,</div><div>Frank<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, September 16, 2022 at 8:03:57 AM UTC-4 Matthias Krack wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">





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<p class="MsoNormal"><span lang="EN-US">Hi<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">U values are not transferable between methods/codes.<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">M.<u></u><u></u></span></p></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></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">"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of "<a href data-email-masked rel="nofollow">mdsimula...@gmail.com</a>" <<a href data-email-masked rel="nofollow">mdsimula...@gmail.com</a>><br>
<b>Reply to: </b>"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Date: </b>Friday, 16 September 2022 at 13:55<br>
<b>To: </b>"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:17703] U_MINUS_J values smaller than other software<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Hi, <u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">I'm using DFT+U to model transition metal oxides in the GAPW method and I've noticed that the U_MINUS_J values I get tend to be smaller than those values reported in literature for software such as VASP, Quantum
 Espresso and/or abinit.  Anyone know why?<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Thanks,<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Frank<u></u><u></u></p>
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</div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><p class="MsoNormal" style="margin-left:36.0pt">-- <br>
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