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<p class="MsoNormal"><span style="mso-fareast-language:EN-US">Hi Pavan<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">A geometry optimization requires correct forces and thus it is a no-go as well.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">Best regards<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><b>Von:</b> cp...@googlegroups.com <...@googlegroups.com> <b>
Im Auftrag von </b>pavan kumar behara<br>
<b>Gesendet:</b> Freitag, 21. Februar 2020 21:05<br>
<b>An:</b> cp...@googlegroups.com<br>
<b>Betreff:</b> [CP2K:12906] dft_plu_U Lowdin for geo_opt<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Hello CP2K developers/users,<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">This might be a naive question, since the forces are not implemented for Lowdin method of dft_plus_U is it still okay to use for geometry optimization? I know it is a no-go for molecular dynamics.
<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Best regards,<o:p></o:p></p>
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<p class="MsoNormal">Pavan.<o:p></o:p></p>
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