[ase-users] Problem Restarting Constrained Relaxation with Vasp Calculator

[Eric Hermes]

On Mon, 2017-10-16 at 10:59 -0400, Dennis Trujillo via ase-users wrote:
> Hello *, 
> 
> I am having trouble restarting a Vasp relaxation with constrained
> atoms; I am not sure if ase.io is designed to read in a constrained
> POSCAR (i.e. with TTT, or etc. appended to the atomic position). I am
> using ASE version 3.15.0, on python 3.5.2. ASE gives me the following
> error, 
> 
> >>> calc=Vasp(restart=True) 
> Traceback (most recent call last):
>   File "<stdin>", line 1, in <module>
>   File "/users/dptru/.local/lib/python3.5/site-
> packages/ase/calculators/vasp/vasp.py", line 53, in __init__
>     self.restart_load()
>   File "/users/dptru/.local/lib/python3.5/site-
> packages/ase/calculators/vasp/vasp.py", line 190, in restart_load
>     atoms = ase.io.read('CONTCAR', format='vasp')[self.resort]
>   File "/users/dptru/.local/lib/python3.5/site-
> packages/ase/atoms.py", line 954, in __getitem__
>     atoms.arrays[name] = a[i].copy()
> IndexError: index 40 is out of bounds for axis 1 with size 40

We will need more information to help debug this issue. ASE does
support reading/writing constraints from/to VASP geometry files
(POSCAR, CONTCAR). Can you please attach the CONTCAR file that is being
read here? Also, what version of VASP are you using?

Eric

> 
> Any help is appreciated, 
> 
> -Dennis
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