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Ive been trying to do a vc relax using GPAW and ASE on the BaTiO3 unitcell. The input file is as below:
from ase.io import read, write
from ase.visualize import view
from ase.constraints import ExpCellFilter
from gpaw import GPAW
from ase.optimize import BFGS
from ase.io import read, write
from...
