Hi,
It depends on what you want to do. For instance if you have already stored
the RHO file (or Rho.grid.nc) file you could do the following to get the
spin density along z for a polarized calculation.
sgrid Rho.grid.nc{0} --diff Rho.grid.nc{1} --geometry RUN.fdf --tile 10 a
test.cube
or, equivalently
sgrid Rho.grid.nc{1,-1} --geometry RUN.fdf --tile 10 a test.cube
which would do the sum using the factors present in the list.
this would write out a cube file with the charge density tiled 10 times
along the first lattice vector.
This requires the sisl python library located here:
https://urldefense.com/v3/__https://github.com/zerothi/sisl__;!!D9dNQwwGXtA!SYJWyF-CyilmgfRZvy50hsVlp2GnO_5JMtXcjyuoaPHaoVi8-HsgiyNfFgOs22Jse49pHkbZJ7_TwCxYYQ$
Den søn. 19. jun. 2022 kl. 22.10 skrev Fanmiao Kong <
fanmiao.k...@materials.ox.ac.uk>:
> Hello,
>
>
>
> I am using Denchar to plot the spin density. I want to plot it in a
> supercell of 10x1x1, but I found that the maximum number of unit cells is
> limited by 5x1x1 in my case. I found that this information is read from
> .PLD file and it looks like the internal auxiliary supercell (which also
> happens to be 5x1x1). I am wondering how can I plot the spin density in
> more unit cells?
>
>
>
> Best regards,
>
> Fanmiao
>
>
>
> Fanmiao Kong
>
> Department of Materials, Trinity College, University of Oxford
>
> Tel: +44 (0)7529931806 / +86 13162054601
>
> 16 Parks Road, OX1 3PH, Oxford, UK
>
>
>
> --
> SIESTA is supported by the Spanish Research Agency (AEI) and by the
> European H2020 MaX Centre of Excellence
> (https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!SYJWyF-CyilmgfRZvy50hsVlp2GnO_5JMtXcjyuoaPHaoVi8-HsgiyNfFgOs22Jse49pHkbZJ79B5eTApA$
> )
>
--
Kind regards Nick
--
SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
