How to interpret the info given by doped?

doped
1

Hello,
I try to calculate chemical potentials for a case when Mg2Sn is doped by Ga; however, doped issued the info:

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image1696×296 41.1 KB

How to understand the ‘chemical potentials not presented for Ga’ ? Does it mean that the doped is writing about the hypothetical Ga-rich conditions case?

cheers
wojtek

2

Hi Wojtek,
Can you show the code you are using? I can’t see how you’re using these chemical potentials with doped, and how you end up with the warning.

3

Hi Sean,

here is the code:
from monty.serialization import loadfn, dumpfn
from doped.thermodynamics import DefectThermodynamics

chempots = loadfn(“mg2sn_chempots_Ga_no_soc.json”)
print(chempots)

The file was prepared here:
from doped.chemical_potentials import CompetingPhasesAnalyzer
from monty.serialization import dumpfn
from pymatgen.analysis.chempot_diagram import ChemicalPotentialDiagram

cpa = CompetingPhasesAnalyzer(composition=“Mg2Sn”, entries=“.”,
subfolder=“vasp_ncl_no_soc”)
dumpfn(cpa.chempots, “mg2sn_chempots_Ga_no_soc.json”)

cheers

wojtek

4

Hi Wojtek,

I don’t think this shows the code which causes the warning

5

Hi Sean,

indeed, I ran again all the calculations and the warning disappeared. No idea why it happened. Thanks again for your time.

cheers

w.