Hello all,
I'm trying to simulate transition metal dopants in particular charge states.
I'm more or less familiar with the "tot_charge" tag and how it functions. For
these transition metals, it seems the extra charge I introduce doesn't want to
localize on my dopants. I've been looking into us
U can help, but it’s not really the answer - see some of the papers here, and
search the literature:
http://theossrv1.epfl.ch/Main/OxidationStates
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On 27 Jun 2019, at 03:51, Eric Glen Suter
mailto:esu...@uga.edu>>
Dear Eric,
just a couple of quick comments.
If you are already using a large supercell you can probably avoid
supercells (all this would need to be checked to be sure).
Also keep in mind that from version 6.4.1 you can find in the QE
distribution a code called HP (Hubbard parameters) that computes
d, 26 Jun 2019 20:35:06 +
From: Marzari Nicola
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Charges on dopants
Message-ID: <707e3ef0-bd0f-41f9-81c7-7deaa5634...@epfl.ch>
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U can help, but it?s not really the answer - see so
