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After some fiddling around (with the inputs from @kristof bal) I understood that the filters dont quite work with the finite difference mode of GPAW. It works perfectly with the PAW mode (given by mode=PW(cutoff)). I've attached a script below for future reference:

from ase.io import read
from ase.constraints import ExpCellFilter
from gpaw import GPAW, PW
from ase.optimize import BFGS

molecule_file = 'BaTiO3.cif'
molecule = read(molecule_file)
molecule.calc = GPAW(mode=PW(200),nbands=30,xc='PBE',gpts=(24, 24, 24))

box = ExpCellFilter(molecule)
dyn = BFGS(box)
dyn.run(fmax=0.005)

After some fiddling around I understood that the filters dont quite work with the finite difference mode of GPAW. It works perfectly with the PAW mode (given by mode=PW(cutoff)). I've attached a script below for future reference:

from ase.io import read
from ase.constraints import ExpCellFilter
from gpaw import GPAW, PW
from ase.optimize import BFGS

molecule_file = 'BaTiO3.cif'
molecule = read(molecule_file)
molecule.calc = GPAW(mode=PW(200),nbands=30,xc='PBE',gpts=(24, 24, 24))

box = ExpCellFilter(molecule)
dyn = BFGS(box)
dyn.run(fmax=0.005)

After some fiddling around (with the inputs from @kristof bal) I understood that the filters dont quite work with the finite difference mode of GPAW. It works perfectly with the PAW mode (given by mode=PW(cutoff)). I've attached a script below for future reference:

from ase.io import read
from ase.constraints import ExpCellFilter
from gpaw import GPAW, PW
from ase.optimize import BFGS

molecule_file = 'BaTiO3.cif'
molecule = read(molecule_file)
molecule.calc = GPAW(mode=PW(200),nbands=30,xc='PBE',gpts=(24, 24, 24))

box = ExpCellFilter(molecule)
dyn = BFGS(box)
dyn.run(fmax=0.005)
Source Link
Atom
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  • 1.1k
  • 4
  • 20

After some fiddling around I understood that the filters dont quite work with the finite difference mode of GPAW. It works perfectly with the PAW mode (given by mode=PW(cutoff)). I've attached a script below for future reference:

from ase.io import read
from ase.constraints import ExpCellFilter
from gpaw import GPAW, PW
from ase.optimize import BFGS

molecule_file = 'BaTiO3.cif'
molecule = read(molecule_file)
molecule.calc = GPAW(mode=PW(200),nbands=30,xc='PBE',gpts=(24, 24, 24))

box = ExpCellFilter(molecule)
dyn = BFGS(box)
dyn.run(fmax=0.005)
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