Re: [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

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*From:* users  on behalf of 
John McFarland 

*Sent:* Wednesday, August 19, 2020 8:54:18 PM
*To:* 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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Re: [QE-users] How to determine degauss

[Nitol, Mash]

You can do a convergence study with energy same as estimating K points grid

Get Outlook for iOS

From: users  on behalf of John 
McFarland 
Sent: Wednesday, August 19, 2020 8:54:18 PM
To: 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?
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users