MC incremental condition

[sjtuzhanglei]

Hello,

I was trying to simulate the annealing process from a high-T to room-T.

I am wondering if the incremental condition T has the physical meaning of cooling rate? If not, what it represents in the MC run?

Thanks,

[sjtuzhanglei]

Any comments on this?

I tried the incremental_conditions, but the MC seems finished and ended at the initial_conditions. May I know why it does not continue ramping T down to final_conditions?

{ "comment" : "This is a sample input file. Unrecognized attributes (like the ones prepended with '_') are ignored.", "debug" : true, "ensemble" : "canonical", "method" : "metropolis", "model" : { "formation_energy" : "formation_energy" }, "supercell" : [ [8, 0, 0], [0, 8, 0], [0, 0, 8] ], "data" : { "sample_by" : "pass", "sample_period" : 1, "_N_sample" : 100, "_N_pass" : 100, "_N_step" : 100, "_max_pass" : 10000, "min_pass" : 500, "_max_step" : 1000, "_min_step" : 100, "_max_sample" : 1000, "_min_sample" : 100, "confidence" : 0.95, "measurements" : [ { "quantity" : "formation_energy", "precision" : 1e-2 }, { "quantity" : "potential_energy" }, { "quantity" : "atom_frac", "precision" : 1e-2 }, { "quantity" : "site_frac", "precision" : 1e-2 }, { "quantity" : "comp", "precision" : 1e-2 }, { "quantity" : "comp_n", "precision" : 1e-2 }, { "quantity" : "corr" } ], "storage" : { "write_observations" : true, "write_trajectory" : true, "output_format" : ["csv", "json"] }, "enumeration": { "check" : "eq(1,1)", "metric" : "clex_hull_dist(ALL)", "insert_canonical" : true, "check_existence" : true, "N_halloffame" : 500, "sample_mode" : "on_sample" } }, "driver" : { "mode" : "incremental", "dependent_runs" : true, "motif" : { "_configname" : "default", "configname" : "SCEL1_1_1_1_0_0_0/0", "_configdof" : "path/to/final_state.json" }, "initial_conditions" : { "comp" : { "a" : 0.125 }, "temperature" : 2000.0, "tolerance" : 0.01 }, "final_conditions" : { "comp" : { "a" : 0.125 }, "temperature" : 300.0, "tolerance" : 0.01 }, "incremental_conditions" : { "comp" : { "a" : 0.0 }, "temperature" : -500.0, "tolerance" : 0.01 } } }