This repository was archived by the owner on Jul 2, 2025. It is now read-only.
This repository was archived by the owner on Jul 2, 2025. It is now read-only.
Discrepancy in the modulus calculated by elastic tensor and the ones directly obtained from the database #304
Description
Hi, I'm a novice in using jarvis-dft database. I downloaded the dft_3d dataset and found that both elastic_tensor and bulk_modulus_kv are included as properties of the dataset. I calculated the bulk modulus (voigt) with elastic tensor as input using jarvis.analysis.elastic.tensor.ElasticTensor. However, I found some of the values are different from the values obtained directly from bulk_modulus_kv, and such difference could be as large as 10% of the corresponding value of bulk_modulus_kv. I'm wondering how the bulk_modulus_kv is derived and why there's such a discrepancy in the two ways to obtain the bulk modulus. Thanks!