In this case, the band gap is coming from the DOS of task mp-860081
. That task is deprecated however (looking at the materials endpoint) because it uses too few k-points.
Tagging at @tsmathis since we were looking at cases of this during our recent rebuild.
This should be another issue fixed in the coming build (certain materials have band gaps built by deprecated tasks)
Code reference:
from mp_api.client import MPRester
with MPRester() as mpr:
mat_doc = mpr.materials.search(material_ids='mp-23835')[0]
summ_doc = mpr.materials.summary.search(material_ids='mp-23835')[0]
es_doc = mpr.materials.electronic_structure.search(material_ids=['mp-23835'])
print(es_doc[0].band_gap == summ_doc.band_gap, es_doc[0].task_id in mat_doc.deprecated_tasks)
should print True
and True
.