Dear Paulo, That clarifies my doubt. Thank you very much.
Best, Shivesh Get Outlook for Android<https://aka.ms/ghei36> ________________________________ From: users <[email protected]> on behalf of Paolo Giannozzi <[email protected]> Sent: Saturday, October 10, 2020 2:04:21 PM To: Quantum ESPRESSO users Forum <[email protected]> Subject: Re: [QE-users] Format of FFT grid for Potential On Sat, Oct 10, 2020 at 5:52 AM Shivesh Sivakumar <[email protected]<mailto:[email protected]>> wrote: For instance, my FFT grid has dimensions 40x54x180. If I understand correctly, this means: 1) The lattice constant along 'a' is divided into 40 points, along 'b' is divided into 54 points and so on.. in general, what is divided into 40, 54, 180 points are the three primitive lattice vectors generating the lattice 2) There are a total of 388800 (40*54*180) points printed, which correspond to the potential at each point , starting with varying 'x' first, then 'y' and then 'z'. Meaning, the first 40 points in the output should be (0,0,0), (0.025,0,0) ... (1,0,0). (1,0,0) would be point 41 but is not in the grid, because it is equal to (0,0,0) (if your plot seems to miss something, that's why). Same for the two other directions. Xcrysden should output data in the same order as in FFT arrays: see point 6.3 of the developers' manual, https://www.quantum-espresso.org/Doc/developer_man/developer_man.html Paolo The next 40 points should be (0,1,0), (0.025,1,0) .. (1,1,0). Am I right in this regard? Any help would be much appreciated. Thanks, Shivesh Sivakumar University of Washington-Seattle WA-98105 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) 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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