I’m honored to be the first question on the hiphive discourse… anyway I am hoping to use hiphive for some monolayer calculations, which is great because that was part of the hiphive benchmark and so their is a corresponding example. The script looks like this and is directly (except for a change in filename) copied from
from ase.io import read from hiphive import ClusterSpace, StructureContainer # parameters cutoffs = [8.0] structures = read('[email protected]:') # build clusterspace and structurecontainer cs = ClusterSpace(structures, cutoffs) sc = StructureContainer(cs) for structure in structures: sc.add_structure(structure) sc.write('structure_container.sc')
Now when I run it for the example, things are fine. However, when I run it on my cell, I have one of two problems. Either I leave the symprec at 1e-5 (the default) and no symmetry is found, which leads to a stupendously long time to build the container (300 atom supercell), or I reduce symprec to 1e-3 and hiphive correctly identifies the P-6m2 space group. But then this bizarre error shows up:
ValueError: Number of atoms in reference primitive cell 300 does not match target primitive 3
(1) How am I supposed to properly build my container?
(2) can the cluster space be constructed in parallel to speed up low symmetry supercells?