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!
Hi, I'm a novice in using jarvis-dft database. I downloaded the
dft_3ddataset and found that bothelastic_tensorandbulk_modulus_kvare included as properties of the dataset. I calculated the bulk modulus (voigt) with elastic tensor as input usingjarvis.analysis.elastic.tensor.ElasticTensor. However, I found some of the values are different from the values obtained directly frombulk_modulus_kv, and such difference could be as large as 10% of the corresponding value ofbulk_modulus_kv. I'm wondering how thebulk_modulus_kvis derived and why there's such a discrepancy in the two ways to obtain the bulk modulus. Thanks!