> 2021/08/17 8:51、Andreussi, Oliviero <[email protected]>のメール: > > Standard DFT (e.g. PBE) suffers from self-interaction errors, among other > approximations. As a
Yes, but one of the other ways to handle charged system is to use the ESM method. M. Otani and O. Sugino, "First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach," PRB 73, 115407 (2006). It has been implemented in the QE; see the files in the directory: qe-6.8/PW/examples/ESM_example It seems me works fine for my charged fuel cell slab system :). > Besides, another related question is how we define the zero energy in > QE? Energy zero is defined arbitrarily in the DFT calculation. I usually tried to estimate the energy standard rather than the energy zero to be the potential energy of vacuum in the slab system. You can estimate it by plotting the x-y averaged potential energies along the z-direction. This function is also implemented in the ESM calculation (check the *.esm file in the work directory). best regards kazume NISHIDATE 敬具 西館数芽 [email protected] [email protected] _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
