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ExpHP / rsp2

phonons in rust
Apache License 2.0
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recompute some structures that became C2 with higher symprec #10

Closed ExpHP closed 7 years ago

ExpHP commented 7 years ago

for some structures which reportedly relaxed into some lower symmetry, try repeating the test while specifying --tolerance 1e-2 to phonopy (default is 1e-5)

ExpHP commented 7 years ago

phonopy still reports that 193-a has become C2 with --tolerance 1e-2

ExpHP commented 7 years ago

having used larger tolerances for a while now it seems clear that the symmetry is in fact being broken