[QE-users] How to determine degauss

[Nicola Marzari]

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
> 
> Get Outlook for iOS <https://aka.ms/o0ukef>
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> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of 
> John McFarland <jm18ec at my.fsu.edu>
> *Sent:* Wednesday, August 19, 2020 8:54:18 PM
> *To:* users at lists.quantum-espresso.org <users at 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