Commit 5b669629 authored by Lauri Himanen's avatar Lauri Himanen
Browse files

The heat capacity was erroneously reported for the smaller base system cell...

The heat capacity was erroneously reported for the smaller base system cell size. Now it is correctly reported per the supercell that is referenced by the section_single_configuration_calculation.
parent d054d15c
......@@ -234,10 +234,7 @@ class Get_Properties():
#### getting number of atoms
self.num_of_atoms = num_of_atoms
self.num_of_atoms_supercell = phonopy_obj.supercell.get_number_of_atoms()
def post_process_band(self, frequency_unit_factor, parameters = None, is_eigenvectors=False, lookup_labels=False):
......@@ -385,6 +382,12 @@ class Get_Properties():
fe = fe/self.num_of_atoms
####
# The thermodynamic properties are reported by phonopy for the base
# system. Since the values in the metainfo are stored per the referenced
# system, we need to multiple by the size factor between the base system
# and the supersystem used in the calculations.
cv = cv*(self.num_of_atoms_supercell/self.num_of_atoms)
#### converting units
eVtoJoules = convert_unit_function('eV', 'joules')
eVperKtoJoules = convert_unit_function('eV*K**-1', 'joules*K**-1')
......
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