<div dir="ltr">Hi Dev,<div>As Marcella said, the number of MOs added is system dependent, but for a typical smearing temperature (1000-2000 K) if you add 20% of total occupied orbitals, usually works fine. This is the standard in some codes like Quantum Espresso.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El mié, 16 dic 2020 a las 12:06, Dev Rana (<<a href="mailto:dev....@gmail.com">dev....@gmail.com</a>>) escribió:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi Marcella,<div><br></div><div>Thank you for your response. I found this helpful reference which helps you determine the correct smearing temperature. It's not a simple calculation, but it guides you on how to find the optimal temperature based on some regression testing. I'm 100% sure that if they were to also plot time for simulation to complete, we would see an optimal smearing temperature which speeds up calculations as well. Albeit, with a sacrifice in precision. But could be possible.</div><div><br></div><div>Anyhow, reference: <a href="http://theossrv1.epfl.ch/Main/ElectronicTemperature" target="_blank">http://theossrv1.epfl.ch/Main/ElectronicTemperature</a></div><div><br></div><div>Best Regards,</div><div>Devyesh Rana<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, December 16, 2020 at 2:17:18 AM UTC-5 Marcella Iannuzzi wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Devyesh Rana<div><br></div><div>The first warning message is telling you that also the lowest states are involved in the smearing. </div><div>This should be avoided. </div><div>Probably you have a system with a narrow span in MOS energies and a too large smearing temperature. </div><div>The number of added MOS depends on the density of states around Fermi. </div><div>You want to cover a few eV, but how many depends on the smearing temperature you give.</div><div><br></div><div>Best</div><div>Marcella</div><div><br></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, December 16, 2020 at 3:20:40 AM UTC+1 Dev Rana wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>How do you determine how many ADDED_MOS to use?<br></div><div><br></div><div>I'm currently obtaining a warning:</div><div><div> *** WARNING in qs_mo_occupation.F:492 :: Fermi-Dirac smearing includes ***</div><div> *** the first MO ***</div><div><br></div><div><br></div><div> *** WARNING in qs_mo_occupation.F:503 :: Fermi-Dirac smearing includes ***</div><div> *** the last MO => Add more MOs for proper smearing. ***</div></div><div><br></div><div>However, I don't know how to choose the right number of MOs for proper smearing.</div><div><br></div><div>Best Regards,</div><div>Devyesh Rana</div></blockquote></div></blockquote></div>
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