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Regarding Energy trends in canonical MC

Open darjaved opened this issue 6 months ago • 2 comments

Below is the output of the MC at different temperatures starting from 1200 K til 0 K. Is it the formation enrgy per unit cell? My clex formation energy for the ground state is around -0.-0.267 ev/unitcell and here the MC predicts the formationn energy of around -0.315 eV/unitcell so the MC should give me the clex_hull_dist as (-0.315+0.267 = 0.04 ev/unitcell around. While taking measurements in MC does in take measurements per unit cell i.e. the same cell we have in the casm project i.e. the primitive cell?
clex_hull_dist at 0 K is 20 meV/atom as i have 2 atoms in the cell. is this value large or ok?

Also when i increase the supercell size, the formation per unit cell decreases especially for the left size of convex hull at some compositions.

"<clex_hull_dist(casm_learn_input,comp)>" : [ 0.001633153948, -0.004065673728, -0.010922273895, -0.018230587406, -0.028260098399, -0.033675103797, -0.039560439515, -0.043592750323, -0.045632750804, -0.046741408207, -0.047406238932, -0.047415785869, -0.047415785869 ], "<formation_energy>" : [ -0.265846084677, -0.271544912353, -0.278401512520, -0.285709826031, -0.295739337024, -0.301154342422, -0.307039678140, -0.311071988948, -0.313111989429, -0.314220646832, -0.314885477557, -0.314895024494, -0.314895024494 ], "<formation_energy_per_atom>" : [ 0.000000000000, 0.000000000000, 0.000000000000, 0.000000000000, 0.000000000000, 0.000000000000, 0.000000000000, 0.000000000000, 0.000000000000, 0.000000000000, 0.000000000000, 0.000000000000, 0.000000000000 ], "<potential_energy>" : [ -0.265846084677, -0.271544912353, -0.278401512520, -0.285709826031, -0.295739337024, -0.301154342422, -0.307039678140, -0.311071988948, -0.313111989429, -0.314220646832, -0.314885477557, -0.314895024494, -0.314895024494 ],

darjaved avatar Aug 08 '24 06:08 darjaved