Dear users and developers, I am trying to generate more and less accurate electron density cubes (to study how some properties, extracted from cubes, depend on their resolution) but fail somewhere.
Here is the pp.x input: &INPUTPP prefix = myinput filplot = myinput.rho plot_num = 0 / &PLOT nfile = 1 filepp(1) = myinput.rho iflag = 3 output_format = 6 !e1(1) = 1, e1(2) = 0, e1(3) = 0 !e2(1) = 0, e2(2) = 1, e2(3) = 0 !e3(1) = 0, e3(2) = 0, e3(3) = 1 x0(1) = 0, x0(2) = 0, x0(3) = 0 nx = 1000, ny = 1000, nz = 1000 fileout = myinput.cube / Regardless of nx, ny, and nz (e.g. 50, 50, 50 vs 1000, 1000, 1000) I get the same outputs. What should I change to generate cubes with different resolutions? Parameters in SCF are very accurate, so my guess: It is pp.x input lines. not pw.x parameters. Thank you in advance! -- Best wishes, Al., phd candidate in chemical sciences 'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman) https://cpms.kaust.edu.sa/ -- This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email.
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