sisl unit conversion (siesta units to sisl units) about sisl

[zerothi]

Hi,

If the filenames of the *.grid.nc files are preserved, sisl will be able to know the unit automatically. So this sounds like you have changed the filename?

Alternatively you can use the sgrid --scale SCALE argument to manually change the unit.

[zerothi]

@anshugaur did my comment help? I'll assume it has been fixed in a couple of days.

Thanks for opening the issue.

[anshugaur]

Thanks, @zerothi. The issue is partially resolved. Preserving the name helps in converting the energy units from Siesta (Ry) to sisl (eV) using 'sgrid'. However, the dimensions still remain in 'bohr', which is not really a problem as these can be changed while plotting.

[zerothi]

Hi, yeah the units of the lattice vectors are primarily determined by the default units of the output file. I.e. the cube file defaults to writing in Bohr. While xsf must be in Ang. So I would say this is unconventional to change. As you say it is quite easy to do when plotting.

[zerothi]

I'll then consider this resolved, thanks!