element(s): ['Co', 'Ti'] AFLOW prototype label: A3B_hP8_194_h_c Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2544', '0.89776188', '0.83505739'] model name: MEAM_LAMMPS_OhSeolLee_2020_CoTi__MO_862371677648_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Ti'] representative atom coordinates = [[0.83505739 0.67011478 0.25 ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[5.2544, 0, 0], [-2.6272, 4.550443881645, 0], [0, 0, 4.7172]] ========================================= Step Time Energy fmax BFGS: 0 21:20:02 -36.972665 2.691003 BFGS: 1 21:20:02 -37.151922 2.630016 BFGS: 2 21:20:03 -37.371753 2.544924 BFGS: 3 21:20:03 -37.576941 2.453049 BFGS: 4 21:20:03 -37.767493 2.354281 BFGS: 5 21:20:03 -37.943457 2.248523 BFGS: 6 21:20:03 -38.104925 2.135693 BFGS: 7 21:20:03 -38.252020 2.015727 BFGS: 8 21:20:03 -38.384903 1.888589 BFGS: 9 21:20:03 -38.503769 1.754273 BFGS: 10 21:20:03 -38.608853 1.612818 BFGS: 11 21:20:03 -38.700438 1.464324 BFGS: 12 21:20:03 -38.778872 1.308976 BFGS: 13 21:20:03 -38.844590 1.147082 BFGS: 14 21:20:03 -38.898150 0.979132 BFGS: 15 21:20:03 -38.940295 0.805901 BFGS: 16 21:20:03 -38.972057 0.628636 BFGS: 17 21:20:03 -38.994937 0.449429 BFGS: 18 21:20:03 -39.011268 0.458823 BFGS: 19 21:20:03 -39.024770 0.503375 BFGS: 20 21:20:03 -39.040254 0.499471 BFGS: 21 21:20:03 -39.061296 0.424649 BFGS: 22 21:20:03 -39.086119 0.245523 BFGS: 23 21:20:03 -39.098093 0.087265 BFGS: 24 21:20:03 -39.100073 0.058770 BFGS: 25 21:20:03 -39.100529 0.041382 BFGS: 26 21:20:03 -39.100789 0.027203 BFGS: 27 21:20:03 -39.100957 0.017725 BFGS: 28 21:20:03 -39.101003 0.004867 BFGS: 29 21:20:03 -39.101007 0.000520 BFGS: 30 21:20:03 -39.101007 0.000053 BFGS: 31 21:20:03 -39.101007 0.000004 BFGS: 32 21:20:03 -39.101007 0.000000 BFGS: 33 21:20:03 -39.101007 0.000000 BFGS: 34 21:20:03 -39.101007 0.000000 Minimization converged after 34 steps. Maximum force component: 1.671243539056952e-09 eV/Angstrom Maximum stress component: 2.0078072751626073e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Ti', 'Ti'] basis = [[0.83574368 0.67148737 0.25 ] [0.32851265 0.16425633 0.25 ] [0.83574368 0.16425633 0.25 ] [0.16425633 0.32851265 0.75 ] [0.67148736 0.83574369 0.75 ] [0.16425633 0.83574369 0.75 ] [0.33333334 0.66666668 0.25 ] [0.66666667 0.33333334 0.75 ]] cellpar = Cell([[5.115502084896938, -1.155121546660216e-20, -2.4047009234557904e-37], [-2.557751042448469, 4.430154758633009, 9.251051999864077e-39], [-1.6041200203421245e-37, 2.118066840858086e-36, 4.089004692826586]]) forces = [[-1.46176082e-26 -1.67124354e-09 4.18679015e-47] [ 1.44733936e-09 8.35621770e-10 1.34402331e-31] [-1.44733936e-09 8.35621770e-10 2.01603496e-31] [ 2.21412761e-25 1.67124354e-09 -4.18679015e-47] [-1.44733936e-09 -8.35621770e-10 -1.00801748e-31] [ 1.44733936e-09 -8.35621770e-10 -2.01603496e-31] [ 2.10178104e-31 -2.18423493e-31 6.72011655e-32] [ 2.63630744e-69 -3.48095859e-68 -6.72011655e-32]] stress = [-2.00780728e-10 -2.00780728e-10 -8.78020295e-12 -2.04129235e-33 3.92846896e-34 2.32746186e-26] energy per atom = -4.887625882286152 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0