Dear LIANG, Hi.
As long as the energy functional is a convex one, you get the GS properties. 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. 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. You may also take into account the expansion of lattice constants as parametrized by temperature. I think for a consistent temperature-dependent calculations, one needs to run MD. Bests, Mahmoud Payami NSTRI, AEOI, Tehran, Iran Email: mpay...@aeoi.org.ir Phone: +98 (0)21 82066504 -------------------------------------------------------- From: LEUNG Clarence <liangxy...@hotmail.com> To: "users@lists.quantum-espresso.org" <users@lists.quantum-espresso.org> Date: Tue, 23 Nov 2021 06:37:28 +0000 Subject: [QE-users] Temperature dependent Fermi level Dear QE users and developers, 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? It is very appreciated that you can give me some suggestions. Thanks! Best regards, LIANG Xiongyi Postdoctoral Fellow Hong Kong Quantum AI Lab The University of Hong Kong
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