See my following checking:
In [1]: from mp_api.client import MPRester
...:
...: material_id = "mp-126"
...: with MPRester() as mpr:
...: # 获取elastic数据来获取task id
...: elasticity_doc = mpr.materials.elasticity.search(material_ids=[material_id])
...: opt_id = elasticity_doc[0].fitting_data.optimization_task.string
...:
...: # 使用task id获取详细信息
...: opt_doc = mpr.materials.tasks.search([opt_id],
...: fields=["input", "calcs_reversed"])
...:
...: # 提取 potcar_spec
...: potcar_spec = opt_doc[0].calcs_reversed[0].input.potcar_spec
...: print(f"POTCAR specifications: {potcar_spec}")
...:
Retrieving ElasticityDoc documents: 100%|████████████████████████████████████████████████████████████████████████████████████████████| 1/1 [00:00<00:00, 10618.49it/s]
Retrieving TaskDoc documents: 100%|██████████████████████████████████████████████████████████████████████████████████████████████████| 1/1 [00:00<00:00, 12557.80it/s]
POTCAR specifications: [PotcarSpec(titel='PAW_PBE Pt 05Jan2001', hash='a604ea3c6a9cc23c739b762f625cf449', summary_stats=None)]
The potcar on my machine:
werner@x13dai-t:~/Desktop/pot$ ug 'PAW_PBE Pt 05Jan2001' -l | xargs md5sum
b1f52f99a6ad883e9383660a9fc1eebf potpaw_PBE/Pt_ZORA/POTCAR
079fdad3df93dbceac18c56a69852e29 potpaw_PBE/Pt/POTCAR
As you can see, the hash doesn’t match. So, what’s the exact potcar version used by MP?
See About the exact potcar version used by MP. · Issue #944 · materialsproject/api · GitHub for the related discussion.
Regards,
Zhao