I am using DFTpy using ASE and I am having an error if I run my code. The error reads as follows:
File “/home/edft/Documents/DFTpy_0.0/dftpy_run/CD/Shao_code.py”, line 63, in
ene = atoms.get_potential_energy()
File “/home/edft/.local/lib/python3.9/site-packages/ase-3.22.1-py3.9.egg/ase/atoms.py”, line 731, in get_potential_energy
energy = self._calc.get_potential_energy(self)
File “/home/edft/anaconda3/lib/python3.9/site-packages/dftpy/api/api4ase.py”, line 48, in get_potential_energy
config, others = ConfigParser(self.config, ions=ions, rhoini=self.results[“density”], pseudo=pseudo, grid=grid, mp = self.mp)
File “/home/edft/anaconda3/lib/python3.9/site-packages/dftpy/interface.py”, line 118, in ConfigParser
field2distrib(density, rho_ini, root = root)
File “/home/edft/anaconda3/lib/python3.9/site-packages/dftpy/utils.py”, line 261, in field2distrib
File “/home/edft/anaconda3/lib/python3.9/site-packages/dftpy/utils.py”, line 101, in grid_map_data
File “/home/edft/anaconda3/lib/python3.9/site-packages/dftpy/field.py”, line 651, in new
TypeError: the grid argument is not an instance of ReciprocalGrid
Kindly assist, I am new to ASE.