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]<mailto:[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<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected]<mailto:[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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