Elastic workflow output

[zz...@g.harvard.edu]

Hi, 

I was using the elastic workflow to get elastic constants. I successfully run the workflow for graphene, MoS2 and WSe2, and I used the following script to read shear and bulk moduli: 

from atomate.utils.utils import get_database

from pymatgen import Structure

from pymatgen.analysis.elasticity.elastic import ElasticTensor

 

PATH_TO_MY_DB_JSON =  <<my installation directory >> 

atomate_db = get_database(PATH_TO_MY_DB_JSON, admin = True)

results = atomate_db.elasticity.find()

 

entries = [entry for entry in results]

for entry in entries:

    structure = Structure.from_dict(entry['optimized_structure'])

    elastic_tensor = entry['elastic_tensor']['raw'] # convert to pymatgen object

    elastic_tensor = ElasticTensor.from_voigt(elastic_tensor)

    print(elastic_tensor.g_vrh)

    print(elastic_tensor.k_vrh)

The values I got for graphene is the same as what I had by doing calculations manually and performing a fit, but the values for MoS2 is very off. I am suspecting that the units are not consistent. I wonder what the unit the output is? I couldn't find anything in the documentation. Thanks in advance for your help! 

Best,

Zoe 

[Joseph Montoya]

The units should be GPa.

--

Joseph Montoya, PhD

Research Scientist, Accelerated Materials Design and Discovery

TOYOTA Research Institute

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[zz...@g.harvard.edu]

Hi Dr. Montoya, 

Thanks for your response. But does this unit make sense for 2D materials? GPa can be converted to eV/A^3, but how does it convert to eV/A^2 for a 2D material? 

Best,

Zoe Zhu 

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