Issue computing chemical potentials

[Nigel Hew]

Hello, I am following the steps in Supplementary Information 1 and the example notebook to calculate the chemical potentials from scratch. I'm trying out GaAs, and have run all the required VASP calculations. 

I have attached the vasprun.xml files here for mp-11_As, mp-142_Ga, and mp-2534_GaAs. These vasprun.xml files were all in their corresponding folders in the 'PhaseDiagram' folder. 

After that I ran the following code:

from pycdt.core.chemical_potentials import UserChemPotAnalyzer
from pymatgen.io.vasp import Vasprun
from monty.serialization import dumpfn
from monty.json import MontyEncoder

bulk_vr = Vasprun('PhaseDiagram/mp-2534_GaAs/vasprun.xml')
bulk_ce = bulk_vr.get_computed_entry()

cpa = UserChemPotAnalyzer(bulk_ce = bulk_ce)
chempot_data = cpa.read_phase_diagram_and_chempots(include_mp_entries=False)
print(chempot_data)

Here, chempot_data only shows the As-rich limit {'As-GaAs': {Element Ga: -3.727627560000001, Element As: -4.66437501}}. How do I get the Ga-rich limit as well?

Furthermore, I would like to clarify the following:

μ0_GaAs is the energy per 2 atoms (1 Ga and 1 As) of bulk GaAs from VASP

μ0_Ga is the energy per atom of bulk Ga from VASP

μ0_As is the energy per atom of bulk As from VASP

Regards,

Nigel