Converting input file into XYZ format using ASE

Question

Here is my code:

import ase
from ase.io import read, write
bec = ase.io.read("bec_replaced.vasp")
bec_new = ase.io.write("bec_replaced.xyz", format="xyz")
TypeError: write() missing 1 required positional argument: 'images'

What am I supposed to put for images?

Answer 1

Here is a more concise way of doing the same thing.

from ase.io import read
bec = read("bec_replaced.vasp").write("bec_replaced.xyz")

It is not needed to import ase and import the functions, you want to do one or the other (This is a python thing not ASE). read also returns an atoms object with a write function built in, so there is no need to import a write function. ASE will also assume the file format from the file extension, however you might need to use the format argument when it detects things incorrectly.

Optionally, use the command line instead

ase convert bec_replaced.vasp bec_replaced.xyz

Answer 2

You should do something like this instead:

import ase
from ase.io import read, write
bec = ase.io.read("bec_replaced.vasp")
bec_new = ase.io.write("bec_replaced.xyz", bec, format="xyz")

according to the documentation page.