element(s): ['B', 'C', 'N'] AFLOW prototype label: A2BC_hR4_160_2a_a_a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5848896', '5.0987512', '0.73227015', '0.22346081', '0.34499284', '0.8477762'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'C', 'N'] representative atom coordinates = [[0. 0. 0.73227015] [0. 0. 0.22346081] [0. 0. 0.34499284] [0. 0. 0.8477762 ]] spacegroup = 160 cell = [[2.5849, 0, 0], [-1.29245, 2.2385890662424, 0], [0, 0, 13.1797]] ========================================= Step Time Energy fmax BFGS: 0 16:06:43 -77.131736 2.2691 BFGS: 1 16:06:43 -77.395929 1.1610 BFGS: 2 16:06:43 -77.462465 1.1938 BFGS: 3 16:06:43 -77.523205 1.1080 BFGS: 4 16:06:43 -77.578808 0.9773 BFGS: 5 16:06:43 -77.632045 0.8378 BFGS: 6 16:06:43 -77.682600 0.7761 BFGS: 7 16:06:43 -77.727733 0.6606 BFGS: 8 16:06:43 -77.763677 0.4795 BFGS: 9 16:06:43 -77.786381 0.2377 BFGS: 10 16:06:43 -77.792626 0.1132 BFGS: 11 16:06:43 -77.793130 0.1063 BFGS: 12 16:06:43 -77.797482 0.1022 BFGS: 13 16:06:43 -77.799228 0.0946 BFGS: 14 16:06:43 -77.801261 0.0466 BFGS: 15 16:06:43 -77.801544 0.0123 BFGS: 16 16:06:43 -77.801569 0.0020 BFGS: 17 16:06:43 -77.801570 0.0011 BFGS: 18 16:06:43 -77.801570 0.0004 BFGS: 19 16:06:43 -77.801570 0.0000 BFGS: 20 16:06:43 -77.801570 0.0000 BFGS: 21 16:06:43 -77.801570 0.0000 BFGS: 22 16:06:43 -77.801570 0.0000 BFGS: 23 16:06:43 -77.801570 0.0000 Minimization converged after 23 steps. Maximum force component: 6.4399153602382845e-09 eV/Angstrom Maximum stress component: 1.6298673872895546e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'C', 'C', 'C', 'N', 'N', 'N'] basis = [[0.00000000e+00 0.00000000e+00 7.30945112e-01] [6.66666667e-01 3.33333333e-01 6.42784450e-02] [3.33333333e-01 6.66666667e-01 3.97611778e-01] [1.13330449e-16 5.48595864e-17 2.19435253e-01] [6.66666667e-01 3.33333333e-01 5.52768586e-01] [3.33333333e-01 6.66666667e-01 8.86101919e-01] [1.01275744e-16 3.07501757e-17 3.47819215e-01] [6.66666667e-01 3.33333333e-01 6.81152548e-01] [3.33333333e-01 6.66666667e-01 1.44858813e-02] [0.00000000e+00 1.00000000e+00 8.50300421e-01] [6.66666667e-01 3.33333333e-01 1.83633754e-01] [3.33333333e-01 6.66666667e-01 5.16967088e-01]] cellpar = Cell([[2.5529950251320987, -3.2774662641629464e-18, -8.563062460414074e-17], [-1.2764975125660494, 2.2109585474996885, -3.338849854218711e-16], [-4.516075802395148e-16, -1.8253038539197544e-15, 12.648894977783359]]) forces = [[-1.64615086e-25 -6.65339917e-25 4.61063769e-09] [-1.64615089e-25 -6.65339917e-25 4.61063769e-09] [-1.64615086e-25 -6.65339917e-25 4.61063769e-09] [-8.90203781e-26 -3.59801842e-25 2.49333595e-09] [-8.90203781e-26 -3.59801842e-25 2.49333595e-09] [-8.90203781e-26 -3.59801842e-25 2.49333595e-09] [ 2.37090379e-26 9.58269971e-26 -6.64056902e-10] [ 2.37090379e-26 9.58269971e-26 -6.64056902e-10] [ 2.37090379e-26 9.58269971e-26 -6.64056902e-10] [ 2.29926377e-25 9.29314564e-25 -6.43991536e-09] [ 2.29926377e-25 9.29314564e-25 -6.43991536e-09] [ 2.29926377e-25 9.29314564e-25 -6.43991536e-09]] stress = [-4.74044689e-11 -4.74044689e-11 1.62986739e-10 6.92316715e-26 -7.98888304e-26 -1.67353584e-26] energy per atom = -6.483464175297985 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0