My suggestion is that 0.02 Ry of either mp or mv is a very good choice -
with this smearing, make sure things are converged with respect to
k-points. If the quantity you are after is very sensitive to details of
the fermi energy, going to 0.015 or 0.01 Ry, but never below, is a
possibility - but typically you'll need many more k-points.
Here you can find a detailed explanation:
http://theossrv1.epfl.ch/Main/ElectronicTemperature
nicola
On 20/08/2020 03:56, Nitol, Mash wrote:
You can do a convergence study with energy same as estimating K points grid
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------------------------------------------------------------------------
*From:* users <users-boun...@lists.quantum-espresso.org> on behalf of
John McFarland <jm1...@my.fsu.edu>
*Sent:* Wednesday, August 19, 2020 8:54:18 PM
*To:* users@lists.quantum-espresso.org <users@lists.quantum-espresso.org>
*Subject:* [QE-users] How to determine degauss
Hi, is there a recommended degauss? or procedure for determining a good
estimate?
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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
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