unset host structure magmoms in approx neb endpoint calcs

materialsproject · Nov 12, 2024 · cb23484 · cb23484
1 parent d40b733
commit cb23484
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diff --git a/src/atomate2/vasp/jobs/approx_neb.py b/src/atomate2/vasp/jobs/approx_neb.py
@@ -109,6 +109,14 @@ def get_endpoints_and_relax(
         ep_distinct.extend([ini, fin])
     ep_distinct = list(set(ep_distinct))
 
+    # In principle, it makes sense to use the magmoms from the host
+    # structure to initialize the host + inserted working ion calcs
+    # In practice, this throws unfixable "Bravais" errors in VASP
+    # (the actual reciprocal lattice does not have the expected
+    # symmetry of the ideal reciprocal lattice.)
+    if host_structure.site_properties.get("magmom") is not None:
+        host_structure.remove_site_property("magmom")
+
     ep_relax_output = {}
     ep_relax_jobs = []
     for ep_index, ep_coords in endpoint_coords.items():

diff --git a/tests/test_data/vasp/ApproxNEB/ApproxNEB_image_relax_endpoint_0/inputs/INCAR.gz b/tests/test_data/vasp/ApproxNEB/ApproxNEB_image_relax_endpoint_0/inputs/INCAR.gz
diff --git a/tests/test_data/vasp/ApproxNEB/ApproxNEB_image_relax_endpoint_1/inputs/INCAR.gz b/tests/test_data/vasp/ApproxNEB/ApproxNEB_image_relax_endpoint_1/inputs/INCAR.gz
diff --git a/tests/test_data/vasp/ApproxNEB/ApproxNEB_image_relax_endpoint_3/inputs/INCAR.gz b/tests/test_data/vasp/ApproxNEB/ApproxNEB_image_relax_endpoint_3/inputs/INCAR.gz