Lei

Is there a more elaborate demo/tutorial for local cluster expansion?

I think the error is on the order of meV per atom, but on the larger side. Can you be more specific? How ECIs values large is large? How to...

OK, I think I know the finite formation energy value is from the fitting value of ECI, not DFT references. name selected comp(a) formation_energy clex(formation_energy) BaZrO3 SCEL1_1_1_1_0_0_0/6 1 0.00000000 0.00000000...

Will there be any difference (theoretically and numerically) between a simulated annealing down to room temperature and a fixed-T MC at the room temperature?

I guess my question is: the MC finite-T formation_energy is the total energy of arbitrary composition minus the 0 K energy of end-member, or the corresponding finite-T energy of end-member?...

Any comments or suggestions?

I know that in canonical ensemble, we can control the comp_n(SPECIES) or comp(a) to let the run only in neutral space, but in the semi-grand_canonical ensemble, chem_pot is the first...

I tried: casm enum -m ConfigEnumRandomOccupations -i '{"n_config":900000}' --filter 'eq(comp_n(Y),mult(2,comp_n(Va)))' --min 10 --max 16 but why almost all configs are excluded by filter. Is there anyway to more efficiently enumerate...

BTW, what does it mean by saying **which clusters to enumerate occupations on**: > If you use JSON input to ConfigEnumAllOccupations you can include "cluster_specs" (see casm enum --desc ConfigEnumAllOccupations),...