[QE-users] pp.x: iflag=1 for the plot_number=0

[Paolo Giannozzi]

You need to specify: iflag=1, output_format=0, then e1(:), x0(:), nx. 
You get the (pseudo-)charge along a line from x0(:) to x0(:)+e1(:)

Paolo

On 12/12/2022 17:22, Aleksandra Oranskaia wrote:
> Dear users and developers,
> 
> Is it possible to plot 1D-distribution of the charge density with pp.x?
> Looks like for plot_number=0 ifrag cannot be anything than 3.
> With the following input only myinput.rho is generated.
> (I tried the latest QE version.)
> 
> &INPUTPP
> prefix = myinput
> filplot = myinput.rho
> plot_num = 0
> /
> &PLOT
> nfile = 1
> filepp(1) = myinput.rho
> iflag = 1
> e1(1) = 0, e1(2) = 0, e1(3) = 1  ! z-direction along the cell
> x0(1) = 0, x0(2) = 0, x0(3) = 0  ! origin
> nx = 500
> fileout = myinput.1d-rho
> /
> 
> Thank you for any comment/suggestions/help!
> 
> -- 
> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216