[QE-users] Degauss for gaussian smearing

[Paolo Giannozzi]

On Tue, Jun 12, 2018 at 3:31 PM, Roman Voronkov <roman.a.voronkov at gmail.com>
wrote:

Can someone please explain the meaning of degauss in gaussian smearing case
> in PW code?
> I mean is it sigma? Or sigma/2 ? Or what?
> Or maybe someone can say what source code file should I check to find this
> information?
>

Modules/wgauss.f90. For simple Gaussians (n=0),  wgauss(x) = gauss_freq
(x*sqrt(2) )= (1+erf(x))/2 and x = (e_i-e_F)/degauss, so the Gaussian
broadening is exp[-(e_i-e_F)^2/degauss^2]. degauss is in Ry.

Paolo





-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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