jurong
October 15, 2019, 1:37am
1
How to get the dos data of one structure?
shyamd
October 15, 2019, 4:23pm
2
Please use the pymatgen code which has a client for Materials Project called the MPRester. This client has a function called get_dos_by_material_id
Returns:
ComputedEntry or ComputedStructureEntry object.
"""
data = self.get_entries(material_id, compatible_only=compatible_only,
inc_structure=inc_structure,
property_data=property_data,
conventional_unit_cell=conventional_unit_cell)
return data[0]
def get_dos_by_material_id(self, material_id):
"""
Get a Dos corresponding to a material_id.
REST Endpoint: https://www.materialsproject.org/rest/v2/materials/<mp-id>/vasp/dos
Args:
material_id (str): Materials Project material_id (a string,
e.g., mp-1234).
Returns:
jurong
October 16, 2019, 12:15am
3
Thanks very much for your help. Can you tell me if the energy in DOS is minus Fermi energy?
shyamd
October 16, 2019, 2:48pm
4
They are in absolute energies, but the DOS objects also store the Fermi energy, so you can re-reference to that if you want. The plotting methods in pymatgen for DOS have an option to plot either with reference to the Fermi or just in absolute energy.