<div dir="ltr">Hi Matthias,<div><br></div><div>Thank you very much for your notes.</div><div>Slava<br><br>On Saturday, May 18, 2019 at 1:01:46 PM UTC-4, Matthias Krack wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">





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<p class="MsoNormal"><span>Hi Slava</span></p>
<p class="MsoNormal"><span> </span></p>
<p class="MsoNormal"><span lang="EN-GB">the forces for DFT+U with Lowdin are wrong. An MD run should not continue with that choice. I will fix that. On the hand, an MD using DFT+U with Mulliken should work fine in spite of
 the warning about unphysical charges.</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="6IYDfd9UAwAJ" 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="6IYDfd9UAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>> <b>
Im Auftrag von </b>Vyacheslav Bryantsev<br>
<b>Gesendet:</b> Freitag, 17. Mai 2019 20:13<br>
<b>An:</b> cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="6IYDfd9UAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>><br>
<b>Betreff:</b> [CP2K:11752] DFT+U method LOWDIN Warning: Forces are not yet fully implemented</p>
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<p class="MsoNormal">Dear CP2K Developers,</p>
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<p class="MsoNormal"> </p>
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<p class="MsoNormal">I am writing to check the meaning of the following warning:</p>
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<p class="MsoNormal"> </p>
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<p class="MsoNormal">*** WARNING in dft_plus_u.F:785 :: Forces are not yet fully implemented ***<br>
 *** for DFT+U method LOWDIN    </p>
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<p class="MsoNormal"> </p>
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<p class="MsoNormal">The MD simulation is running with the warning message above.
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<p class="MsoNormal">How are the forces  estimated at each MD step? Can I trust these calculations?</p>
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<p class="MsoNormal"> </p>
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<p class="MsoNormal">I note that using DFT+U method MULLIKEN generates another warning:</p>
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<p class="MsoNormal">*** WARNING in dft_plus_u:mulliken :: DFT+U energy contibution ***<br>
 *** is negative possibly due to unphysical Mulliken charges. Check your ***<br>
 *** input, if this warning persists or try a different method!    </p>
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<p class="MsoNormal"> </p>
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<p class="MsoNormal">Therefore I switched from MULLIKEN to LOWDIN method for DFT+U calculations that are stated in the manual to be more robust.</p>
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<p class="MsoNormal"> </p>
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<p class="MsoNormal">Thank you,</p>
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<p class="MsoNormal">Slava Bryantsev </p>
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