big cell low symmetry very slow
I have a cell of 424 atoms and low symmetry P1.
I try to generate the clusters for this for two cutoffs but somehow it seems to take very long, (12h and not done) and quite some memory 150G
Primitive cell:
Formula: C192H96O104Zn32
Cell:
[ 26.09680 0.00000 0.00000]
[ 0.00000 26.09680 0.00000]
[ 0.00000 0.00000 26.09680]
Basis:
O [ 0.99997 0.00005 0.00006]
Zn [ 0.04345 0.04364 0.95651]
Zn [ 0.04353 0.95654 0.04362]
...
Crystal symmetry:
Spacegroup: P1 (1)
Unique site: 424
Symmetry operations: 1
symprec: 1.00e-05
Cutoffs:
Maximum cutoff: 5.5
Found 424 center atoms with 671 images totaling 1095 atoms
Clusters:
Clusters: {2: 8011, 3: 7564}
Total number of clusters: 15575
Orbits:
Orbits: {2: 5759, 3: 5576}
Total number of orbits: 11335
Eigentensors:
Eigentensors: {2: 50559, 3: 114688}
Total number of parameters: 165247
practically this is the bit gets stuck in.
cutoffs = [5.5, 3.0]
cs = ClusterSpace(structures[0], cutoffs)
if I do only the harmonic part things are done in roughly 1h.
Is this an expected behaviour?