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 16:27:03 -36.972665 2.691003 BFGS: 1 16:27:03 -37.151922 2.630016 BFGS: 2 16:27:03 -37.371753 2.544924 BFGS: 3 16:27:03 -37.576941 2.453049 BFGS: 4 16:27:03 -37.767493 2.354281 BFGS: 5 16:27:03 -37.943457 2.248523 BFGS: 6 16:27:03 -38.104925 2.135693 BFGS: 7 16:27:03 -38.252020 2.015727 BFGS: 8 16:27:03 -38.384903 1.888589 BFGS: 9 16:27:03 -38.503769 1.754273 BFGS: 10 16:27:03 -38.608853 1.612818 BFGS: 11 16:27:03 -38.700438 1.464324 BFGS: 12 16:27:03 -38.778872 1.308976 BFGS: 13 16:27:04 -38.844590 1.147082 BFGS: 14 16:27:04 -38.898150 0.979132 BFGS: 15 16:27:04 -38.940295 0.805901 BFGS: 16 16:27:04 -38.972057 0.628636 BFGS: 17 16:27:04 -38.994937 0.449429 BFGS: 18 16:27:04 -39.011268 0.458823 BFGS: 19 16:27:04 -39.024770 0.503375 BFGS: 20 16:27:04 -39.040254 0.499471 BFGS: 21 16:27:04 -39.061296 0.424649 BFGS: 22 16:27:04 -39.086119 0.245523 BFGS: 23 16:27:04 -39.098093 0.087265 BFGS: 24 16:27:04 -39.100073 0.058770 BFGS: 25 16:27:04 -39.100529 0.041382 BFGS: 26 16:27:04 -39.100789 0.027203 BFGS: 27 16:27:04 -39.100957 0.017725 BFGS: 28 16:27:04 -39.101003 0.004867 BFGS: 29 16:27:04 -39.101007 0.000520 BFGS: 30 16:27:04 -39.101007 0.000053 BFGS: 31 16:27:04 -39.101007 0.000004 BFGS: 32 16:27:04 -39.101007 0.000000 BFGS: 33 16:27:04 -39.101007 0.000000 BFGS: 34 16:27:04 -39.101007 0.000000 Minimization converged after 34 steps. Maximum force component: 1.6712418080771456e-09 eV/Angstrom Maximum stress component: 2.007803366429857e-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([[5.1155020848969395, -3.339076752324546e-17, 3.8741067532368193e-38], [-2.5577510424484697, 4.430154758633009, -5.330872368958895e-37], [-9.685113978060485e-37, 3.3432636189744536e-36, 4.089004692826586]]) forces = [[ 7.69208539e-26 -1.67124181e-09 1.93795675e-46] [ 1.44733786e-09 8.35620904e-10 1.05001821e-33] [-1.44733786e-09 8.35620904e-10 4.20007284e-33] [ 5.53117757e-26 1.67124181e-09 -1.93795675e-46] [-1.44733786e-09 -8.35620904e-10 -1.05001821e-33] [ 1.44733786e-09 -8.35620904e-10 4.20007284e-33] [ 8.40712418e-32 -7.28078311e-32 9.07942369e-69] [-8.40712418e-32 7.28078311e-32 -9.07942369e-69]] stress = [-2.00780337e-10 -2.00780337e-10 -8.77990007e-12 2.83512826e-34 -4.95423201e-47 4.70177192e-26] energy per atom = -4.887625882286151 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0