On Tue, Jun 12, 2018 at 3:31 PM, Roman Voronkov <[email protected]> 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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