[QE-users] Average.x Input in WorkFct_example

[Lance Kavalsky]

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<mailto: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
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