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 < [email protected]> 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 <[email protected]> on behalf of > Paolo Giannozzi <[email protected]> > *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 < > [email protected]> 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 > _______________________________________________ > Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > 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 > > _______________________________________________ > Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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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