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 15:45:32 -36.972665 2.6910 BFGS: 1 15:45:32 -37.151922 2.6300 BFGS: 2 15:45:32 -37.371753 2.5449 BFGS: 3 15:45:32 -37.576941 2.4530 BFGS: 4 15:45:32 -37.767493 2.3543 BFGS: 5 15:45:32 -37.943457 2.2485 BFGS: 6 15:45:32 -38.104925 2.1357 BFGS: 7 15:45:32 -38.252020 2.0157 BFGS: 8 15:45:32 -38.384903 1.8886 BFGS: 9 15:45:32 -38.503769 1.7543 BFGS: 10 15:45:32 -38.608853 1.6128 BFGS: 11 15:45:32 -38.700438 1.4643 BFGS: 12 15:45:32 -38.778872 1.3090 BFGS: 13 15:45:32 -38.844590 1.1471 BFGS: 14 15:45:32 -38.898150 0.9791 BFGS: 15 15:45:32 -38.940295 0.8059 BFGS: 16 15:45:32 -38.972057 0.6286 BFGS: 17 15:45:32 -38.994937 0.4494 BFGS: 18 15:45:32 -39.011268 0.4588 BFGS: 19 15:45:32 -39.024770 0.5034 BFGS: 20 15:45:32 -39.040254 0.4995 BFGS: 21 15:45:32 -39.061296 0.4246 BFGS: 22 15:45:32 -39.086119 0.2455 BFGS: 23 15:45:32 -39.098093 0.0873 BFGS: 24 15:45:32 -39.100073 0.0588 BFGS: 25 15:45:32 -39.100529 0.0414 BFGS: 26 15:45:32 -39.100789 0.0272 BFGS: 27 15:45:32 -39.100957 0.0177 BFGS: 28 15:45:32 -39.101003 0.0049 BFGS: 29 15:45:32 -39.101007 0.0005 BFGS: 30 15:45:32 -39.101007 0.0001 BFGS: 31 15:45:32 -39.101007 0.0000 BFGS: 32 15:45:32 -39.101007 0.0000 BFGS: 33 15:45:32 -39.101007 0.0000 BFGS: 34 15:45:32 -39.101007 0.0000 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