Dear Alexandra, You always get the same result because output_format = 6 (cube file) just dumps the density on the FFT grid, which depends on the ecutrho in pw.x input file.
This implies you have three options: either 1. recipe of Giuseppe via nr1, nr2, nr3 with pw.x + pp.x sequence or 2. stepwise increase ecutrho and run pw.x + pp.x sequence or 3. use output_format = 3 (XSF file, slow option with user supplied 3D region) Note that option 3 is very slow; options 1 & 2 are faster. Rest regards, Tone -- Jožef Stefan Institute, Ljubljana, Slovenia On Tue, 2023-01-10 at 05:53 +0300, Aleksandra Oranskaia wrote: > 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! > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
