[ase-users] VASP module in ASE

[Carsten Rostgaard]

Don't do argsort according to positions! They change during MD, and if 
two atoms have the same, say, x coordinate, they will be sorted 
according to some machine-precision-random-number!

But I'm sure it's not a real problem to remember the original ordering 
of atoms e.g. using a simple list.

Jonas Björk wrote:
> I think the main problem then is to know how the Atoms object is ordered
> relative to the POSCAR file, because we want to assign the forces from
> Vasp to the right atoms in ASE. However, I think it is possible to solve
> this by using the argsort() method in NumPy. 
>
>
> Jonas