Thank you for your comment. Here is an example of the hash failure (for Silicon).
In [1]: from pymatgen import Lattice, Structure, Molecule
…:
…: coords = [[0, 0, 0], [0.75,0.5,0.75]]
…: lattice = Lattice.from_parameters(a=3.84, b=3.84, c=3.84, alpha=120,
…: beta=90, gamma=60)
…: struct = Structure(lattice, [“Si”, “Si”], coords)
…:
…: coords = [[0.000000, 0.000000, 0.000000],
…: [0.000000, 0.000000, 1.089000],
…: [1.026719, 0.000000, -0.363000],
…: [-0.513360, -0.889165, -0.363000],
…: [-0.513360, 0.889165, -0.363000]]
…: methane = Molecule([“C”, “H”, “H”, “H”, “H”], coords)
In [2]: struct
Out[2]:
Structure Summary
Lattice
abc : 3.84 3.8399999999999994 3.84
angles : 119.99999999999999 90.0 60.00000000000001
volume : 40.038580810231124
A : 3.84 0.0 2.351321854362918e-16
B : 1.92 2.7152900397563426 -1.919999999999999
C : 0.0 0.0 3.84
PeriodicSite: Si (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000]
PeriodicSite: Si (3.8400, 1.3576, 1.9200) [0.7500, 0.5000, 0.7500]
In [3]: static = MPStaticSet(struct)
In [4]: static.write_input(output_dir=‘test’)
BadHashError Traceback (most recent call last)
in
----> 1 static.write_input(output_dir=‘test’)
~/pymatgen/lib/python3.6/site-packages/pymatgen/io/vasp/sets.py in write_input(self, output_dir, make_dir_if_not_present, include_cif, potcar_spec, zip_output)
696 include_cif=include_cif,
697 potcar_spec=potcar_spec,
–> 698 zip_output=zip_output
699 )
700 for k, v in self.files_to_transfer.items():
~/pymatgen/lib/python3.6/site-packages/pymatgen/io/vasp/sets.py in write_input(self, output_dir, make_dir_if_not_present, include_cif, potcar_spec, zip_output)
181 same name as the InputSet (e.g., MPStaticSet.zip)
182 “”"
–> 183 vinput = self.get_vasp_input()
184
185 if potcar_spec:
~/pymatgen/lib/python3.6/site-packages/pymatgen/io/vasp/sets.py in get_vasp_input(self)
158 kpoints=self.kpoints,
159 poscar=self.poscar,
–> 160 potcar=self.potcar,
161 )
162
~/pymatgen/lib/python3.6/site-packages/pymatgen/io/vasp/sets.py in potcar(self)
129 “”"
130 potcar = Potcar(self.potcar_symbols, functional=self.potcar_functional)
–> 131 validate_potcar_hash(potcar)
132 return potcar
133
~/pymatgen/lib/python3.6/site-packages/pymatgen/io/vasp/sets.py in validate_potcar_hash(potcar)
2872 validation. Verify the integrity of your
2873 POTCAR files. ".format(
-> 2874 psingle.symbol
2875 )
2876 )
BadHashError: POTCAR data hash for POTCAR Si did not pass validation. Verify the integrity of your POTCAR files.