<div dir="ltr"><div>Thank you very much for the clarification Dr. Krack.</div><div><br></div><div>Best regards,</div><div>Pavan.<br></div><br>On Saturday, February 22, 2020 at 9:57:15 AM UTC-5, Matthias Krack wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">





<div link="blue" vlink="purple" lang="DE">
<div>
<p class="MsoNormal"><span>Hi Pavan</span></p>
<p class="MsoNormal"><span> </span></p>
<p class="MsoNormal"><span lang="EN-GB">A geometry optimization requires correct forces and thus it is a no-go as well.</span></p>
<p class="MsoNormal"><span lang="EN-GB"> </span></p>
<p class="MsoNormal"><span lang="EN-GB">Best regards</span></p>
<p class="MsoNormal"><span lang="EN-GB"> </span></p>
<p class="MsoNormal"><span lang="EN-GB">Matthias</span></p>
<p class="MsoNormal"><span lang="EN-GB"> </span></p>
<p class="MsoNormal"><b>Von:</b> <a href="javascript:" target="_blank" gdf-obfuscated-mailto="srKsxULEAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="srKsxULEAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>> <b>
Im Auftrag von </b>pavan kumar behara<br>
<b>Gesendet:</b> Freitag, 21. Februar 2020 21:05<br>
<b>An:</b> <a href="javascript:" target="_blank" gdf-obfuscated-mailto="srKsxULEAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a><br>
<b>Betreff:</b> [CP2K:12906] dft_plu_U Lowdin for geo_opt</p>
<p class="MsoNormal"> </p>
<div>
<div>
<p class="MsoNormal">Hello CP2K developers/users,</p>
</div>
<div>
<p class="MsoNormal"> </p>
</div>
<div>
<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.
</p>
</div>
<div>
<p class="MsoNormal"> </p>
</div>
<div>
<p class="MsoNormal">Best regards,</p>
</div>
<div>
<p class="MsoNormal">Pavan.</p>
</div>
</div>
<p class="MsoNormal">-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to
<a href="javascript:" target="_blank" gdf-obfuscated-mailto="srKsxULEAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.<wbr>com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAJ1pDDraG06%2Bfmnurw%2BUApcYFe6v%3Dp-XCyH5omvY5YQ7gjRXpw%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/CAJ1pDDraG06%2Bfmnurw%2BUApcYFe6v%3Dp-XCyH5omvY5YQ7gjRXpw%40mail.gmail.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/CAJ1pDDraG06%2Bfmnurw%2BUApcYFe6v%3Dp-XCyH5omvY5YQ7gjRXpw%40mail.gmail.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;">
https://groups.google.com/d/<wbr>msgid/cp2k/CAJ1pDDraG06%<wbr>2Bfmnurw%2BUApcYFe6v%3Dp-<wbr>XCyH5omvY5YQ7gjRXpw%40mail.<wbr>gmail.com</a>.</p>
</div>
</div>

</blockquote></div>