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
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