[ase-users] Split POSCAR/CONTCAR files

[fabian]

Dear all,

I want to perform a series of charge density difference calculations. Therefore i want to split the geometry optimised CONTCAR file
containing the coordinates from the slab and the Molecule into tow files containing only slab or Molecule coordinates. At the moment i am doing this
manually. Can someone give me a hint how to read positions and constraints as well as atom types from the POSCAR/CONTCAR files and later write them into two new POSCAR Files?
I would like to be able to either fix all atomic coordinates or leave the as they are.
Atom types could also be extracted from OUTCAR or POTCAR files. For now it is sufficient to perform the split based on the ATOM tag.
Unfortunately i am completely stuck.

All the best

fabian

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