[ase-users] Constraints issue in vasp calculator

[Eric Hermes]

On Mon, 2017-03-27 at 07:21 +0000, Protik Das via ase-users wrote:
> Hi,
> 
> I am using ase in a python 3.6 environment to do some vasp
> calculations. I am using plane constraint to fix all the atoms in z
> direction. I am getting the following error before the calculation
> starts:
> 
> Traceback (most recent call last):
>   File "isif.py", line 109, in <module>
>     energ1 = interface.get_potential_energy()
>   File "/home/protik/anaconda3/envs/ase/lib/python3.6/site-
> packages/ase/atoms.py", line 682, in get_potential_energy
>     energy = self._calc.get_potential_energy(self)
>   File "/home/protik/anaconda3/envs/ase/lib/python3.6/site-
> packages/ase/calculators/vasp.py", line 835, in get_potential_energy
>     self.update(atoms)
>   File "/home/protik/anaconda3/envs/ase/lib/python3.6/site-
> packages/ase/calculators/vasp.py", line 492, in update
>     self.calculate(atoms)
>   File "/home/protik/anaconda3/envs/ase/lib/python3.6/site-
> packages/ase/calculators/vasp.py", line 684, in calculate
>     self.initialize(atoms)
>   File "/home/protik/anaconda3/envs/ase/lib/python3.6/site-
> packages/ase/calculators/vasp.py", line 592, in initialize
>     self.atoms_sorted = atoms[self.sort]
>   File "/home/protik/anaconda3/envs/ase/lib/python3.6/site-
> packages/ase/atoms.py", line 949, in __getitem__
>     con.index_shuffle(self, i)
>   File "/home/protik/anaconda3/envs/ase/lib/python3.6/site-
> packages/ase/constraints.py", line 86, in index_shuffle
>     if old == self.a:
> 
> I tried using the equal function from ase.calculators.calculator, but
> that did not work. Any help regarding this?
> -- 
> Protik Das,
> ECE Graduate Student,
> LATTE (http://latte.ece.ucr.edu),
> University of California, Riverside.
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Could you please post the *full* error message, as well as a short
script that exhibits the problem?

Eric