[QE-users] Average.x Input in WorkFct_example

[Paolo Giannozzi]

On Sat, Apr 27, 2019 at 10:23 PM Lance Kavalsky <
lance.kavalsky at mail.utoronto.ca> wrote:

Firstly, 1440 points are used for the interpolation, how is this number
> determined?
>

a value that produces a sufficiently smooth curve. 1440 (ten times the
original 144-point grid) is likely an overkill.

And secondly, the window is selected to be 3.835. Does this window refer to
> the size of the vacuum region of the cell?
>

no, to the fcc lattice parameter a=3.835 a.u.=a'/sqrt(2), where a'=5.4235
is the lattice parameter for the simple tetragonal supercell

Paolo



> Thanks,
>
> Lance Kavalsky
>
> University of Toronto
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-- 
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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