[QE-users] degauss and smearing

[Nicola Marzari]

On 02/10/2019 09:19, Pooja Vyas wrote:
> What does smearing and degauss actually mean? between what values shall 
> I choose degauss value for Aluminium? Can I know a range of values?
> 


Dear Pooja,

you can also read a tutorial on smearing here:

http://theossrv1.epfl.ch/Main/ElectronicTemperature

When in doubt, this below would give you our best guess for
all the different parameters and pseudopotentials for a
QE PWscf calculation:

https://www.materialscloud.org/work/tools/qeinputgenerator


				nicola



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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