Dear Aleksandra
If I understand well your question, you should change the FFT grid in
the pw.x input rather than changing the pp.x input, using this:
Variables: nr1, nr2, nr3
Type: INTEGER
Description: Three-dimensional FFT mesh (hard grid) for charge
density (and scf potential). If not specified
the grid is calculated based on the cutoff for
charge density (see also "ecutrho")
Note: you must specify all three dimensions for
this setting to
be used.
I verified in the past that the grid can affect properties (e.g.,
Bader charges) calculated on .cube files generated by pp.x. As
specified, default values for a given cutoff are reported in the
output. This is for a calculation using NC PPs (ecutrho=4*ecutwfc=360
Ry, ibrav=1, celldm(1)=40.0).
Dense grid: 3093216 G-vectors FFT dimensions: ( 240, 240, 240)
Be aware that larger FFT grids significantly affect the computational
cost of the calculation.
HTH
Giuseppe
Quoting Aleksandra Oranskaia <[email protected]>:
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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GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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