Dear all,
I need to convert cube files to xsf files for some simulations (details not important).
While searching for various options to perform this conversion I found ASE as one option (Version 3.27.0). However, problems arise with the following script:
import ase
from ase.io.cube import read_cube_data
from ase.io import write
data, atoms = read_cube_data(“electron_density.cube“)
origin = atoms.info.get(“cube_origin“, (0, 0, 0))
write(“electron_density-ASE.xsf“, atoms, data=data, origin = origin)
While it yields an xsf-file, the cell dimensions are changed the grid data appears shifted with respect to the atomic coordinates.
An attempted fix did not work:
cell = atoms.set_cell([3, 3, 6]) # example for lattice vector
atoms.set_pbc([True, True, True])
atoms.wrap()
I tried the same conversion with the c2x program and it yields the desired xsf file.
The described shifts become immediately apparent when opening the files with VESTA (version 3.90.3a).
I would appreciate it if someone could point out my mistake or if this is a bug.
Kind regards,
Max
p.s. Please excuse me for not attaching example files. This was unfortunately blocked.