[QE-users] 3d-rho resolution

[Aleksandra Oranskaia]

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/

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