Reference energy unit in formation_energy and clex(formation_energy)

[sjtuzhanglei]

Dear CASM developers,

The unit of energy is eV/prim cell, right? The formation_energy I believe is eV/atom.

When I set the chemical_reference energy, the DFT version of formation_energy looks OK, but that from CLEX is shifted. What could be the problem?

DFT ground states: name comp(a) configname dft_hull_dist formation_energy clex_hull_dist clex(formation_energy) clex_dft_hull_dist SCEL1_1_1_1_0_0_0/0 0.000000 SCEL1_1_1_1_0_0_0/0 0.0 -0.000000 0.0 0.004105 0.0 SCEL4_2_2_1_1_0_1/1 0.500000 SCEL4_2_2_1_1_0_1/1 0.0 -0.024655 0.0 -6.885598 0.0 SCEL3_1_3_1_1_0_0/1 0.666667 SCEL3_1_3_1_1_0_0/1 0.0 -0.028590 0.0 -9.175546 0.0 SCEL2_1_2_1_1_0_0/0 1.000000 SCEL2_1_2_1_1_0_0/0 0.0 -0.000000 0.0 -13.704818 0.0

[sjtuzhanglei]

Any comments or suggestions?

[sjtuzhanglei]