[QE-users] Average.x Input in WorkFct_example

[Paolo Giannozzi]

Column 1 = coordinate along the chosen direction (0 to one lattice vector,
a.u.)
Column 2 = planar average (as defined in the header of average.f90)
Column 3 = macroscopic average (as above)
Units: the same of the quantity whose average is computed (likely, Ry a.u.)

On Mon, May 13, 2019 at 1:24 AM Lance Kavalsky <
lance.kavalsky at mail.utoronto.ca> wrote:

> Hi Paolo,
>
>
> Thank you for your response. Just a follow-up question. What is the format
> of the average.x output file? I'm having difficulty determining what each
> column represents.
>
>
> Thanks,
>
> Lance Kavalsky
>
> University of Toronto
> ------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> Paolo Giannozzi <p.giannozzi at gmail.com>
> *Sent:* Saturday, April 27, 2019 4:43:08 PM
> *To:* Quantum Espresso users Forum
> *Subject:* Re: [QE-users] Average.x Input in WorkFct_example
>
> 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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-- 
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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