Elastic workflow output

Atomate
1

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
= <>

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

2

The units should be GPa.

···

–

Joseph Montoya, PhD

Research Scientist, Accelerated Materials Design and Discovery

TOYOTA** ****Research **Institute

On Jul 2, 2019, at 12:38 PM, zz…@g.harvard.edu wrote:

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
= <>

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

–

You received this message because you are subscribed to the Google Groups “atomate” group.

To unsubscribe from this group and stop receiving emails from it, send an email to [email protected].

To post to this group, send email to [email protected].

To view this discussion on the web visit https://groups.google.com/d/msgid/atomate/8e49939d-1536-4cb1-965f-63f55c7b44b7%40googlegroups.com.

For more options, visit https://groups.google.com/d/optout.

Confidential or protected information may be contained in this email and/or attachment. Unless otherwise marked, all TRI email communications are considered “PROTECTED” and should not be shared or distributed. Thank you.

3

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

···

On Tuesday, July 2, 2019 at 3:39:48 PM UTC-4, Joseph Montoya wrote:

The units should be GPa.

Joseph Montoya, PhD

Research Scientist, Accelerated Materials Design and Discovery

TOYOTA** ****Research **Institute

On Jul 2, 2019, at 12:38 PM, z…@g.harvard.edu wrote:

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
= <>

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

–

You received this message because you are subscribed to the Google Groups “atomate” group.

To unsubscribe from this group and stop receiving emails from it, send an email to [email protected].

To post to this group, send email to [email protected].

To view this discussion on the web visit https://groups.google.com/d/msgid/atomate/8e49939d-1536-4cb1-965f-63f55c7b44b7%40googlegroups.com.

For more options, visit https://groups.google.com/d/optout.

Confidential or protected information may be contained in this email and/or attachment. Unless otherwise marked, all TRI email communications are considered “PROTECTED” and should not be shared or distributed. Thank you.