[QE-users] Spin components in pp - plot

[Paolo Giannozzi]

Yes, it makes sense. A quick look inside the code (PP/src/punch_plot.f90)
shows the same behavior for the charge density minus the atomic charge
density  (punch_plot=9) and for the charge density (punch_plot=0)

Paolo

On Fri, Apr 16, 2021 at 5:45 PM Ian Shuttleworth <shuttleworth.ian at gmail.com>
wrote:

> Dear all
>
> Does the following input to pp.x make sense?
>
> It does provide an output, but in the 'INPUT_PP' manual the action of
> 'spin_component' isn't explicitly defined for plot_num = 9 - I'm
> appreciating that the output might be undefined, even if it does seem to be
> working. The contents of tempdir were created using "nspin = 2" i.e. collinear
> spin polarised:
>
> &inputpp
>  prefix = "test",
>  outdir = "tempdir",
>  filplot = 'test.09.density'
>  plot_num = 9,
>  spin_component = 2,
> /
> &plot
>  nfile = 1
>  filepp(1) = 'test.09.density'
>  weight(1) = 1.0
>  iflag = 2
>  output_format = 3
>  fileout = 'test.09.2.xsf'
>  e1(1)= 3.0, e1(2)= 0.0, e1(3)= 0.0,
>  e2(1)= 0.0, e2(2)= 3.0, e2(3)= 0.0,
>  x0(1)= 0.0, x0(2)= 0.0, x0(3)= 1.8
>  nx=100, ny=100
> /
>
>
> With thanks
>
> Ian Shuttleworth
> (Nottingham Trent University)
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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