John C. Thomas

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Results 5 comments of John C. Thomas

Could not map results, the relaxation-induced distortion looks OK

Please be aware, when there are multiple ideal mappings, that may indicate that the atomic coordinates and/or lattice vectors are halfway between two equivalent structures. If that is the case,...

Error while analyzing DFT/cluster expansion convex hull

If you look at the help string for `on_hull`, you'll find that the hull is determined from a selection of configurations. By default this is the MASTER selection, but you...

atomic_deformation_cost, lattice_deformation_cost, total_cost

`casm query` supports a fairly large set of operators. Unless things have changed you can see a list via `casm query -h operators`. Your query would be expressed as `casm...

enumerate ConfigenumSiteDoF with min_nonzero or max_nonzero parameters

`"min_nonzero"` and `"max_nonzero"` specify the minimum and maximum number of DoF values that are nonzero. For example, if you are enumerating displacements of a supercell that contains 8 atoms, there...

enumerate ConfigenumSiteDoF with min_nonzero or max_nonzero parameters

>The filter is applied to the coordinate system within which enumeration is performed. So, if you are using non-standard or symmetry-adapted axes for enumeration, `"min_nonzero"` and `"max_nonzero"` count non-zero amplitudes...