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<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">Dear LIANG,</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">Hi.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">As long as the energy functional is a convex one, you get the GS properties.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">In the DFT+U functional, one is dealing with a multi-minima energy functional, so that one has to be careful not to be stuck in metastable states.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">On temperature effects, as I understand, using smearing for electrons is somehow increasing the temperature for the electrons, so that the Fermi step function of electron occupations gets the Fermi-Dirac distribution shape for T>0.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">You may also take into account the expansion of lattice constants as parametrized by temperature.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">I think for a consistent temperature-dependent calculations, one needs to run MD.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;"> </div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">Bests,</div>
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<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">Mahmoud Payami</div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">NSTRI, AEOI, Tehran, Iran</div>
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<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">Email: mpayami@aeoi.org.ir</div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">Phone: +98 (0)21 82066504</div>
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<blockquote class="as91pFk8AX8sDPOUp66RUy8IoCRjefxNG8oLk8fg" style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">From: LEUNG Clarence <liangxy123@hotmail.com><br />
To: "users@lists.quantum-espresso.org" <users@lists.quantum-espresso.org><br />
Date: Tue, 23 Nov 2021 06:37:28 +0000<br />
Subject: [QE-users] Temperature dependent Fermi level<br />
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<div class="MsoNormal">Dear QE users and developers,</div>
<div class="MsoNormal"><o:p> </o:p></div>
<div class="MsoNormal">Recently, I calculate Fermi level and Work function by QE. I wonder the work function we obtained is at ground state? it is possible consider temperature effect and temperature correction?</div>
<div class="MsoNormal">It is very appreciated that you can give me some suggestions.</div>
<div class="MsoNormal"><o:p> </o:p></div>
<div class="MsoNormal">Thanks!<o:p></o:p></div>
<div class="MsoNormal">Best regards,<o:p></o:p></div>
<div class="MsoNormal">LIANG Xiongyi<o:p></o:p></div>
<div class="MsoNormal">Postdoctoral Fellow<o:p></o:p></div>
<div class="MsoNormal">Hong Kong Quantum AI Lab<o:p></o:p></div>
<div class="MsoNormal">The University of Hong Kong<o:p></o:p></div>
<div class="MsoNormal"><o:p> </o:p></div>
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