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

[Dennis Trujillo]

Hello *, 

I am having trouble restarting a Vasp relaxation with constrained atoms; I am not sure if ase.io <http://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

Any help is appreciated, 

-Dennis
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