element(s): ['Al', 'Co'] AFLOW prototype label: A5B2_hP28_194_ahk_ch Parameter names: ['a', 'c/a', 'x3', 'x4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.6036', '0.98991267', '0.53345102', '0.87261969', '0.19531503', '0.059205439'] model name: MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Co', 'Co'] representative atom coordinates = [[0. 0. 0. ] [0.53345102 0.06690204 0.25 ] [0.19531503 0.39063006 0.44079456] [0.33333333 0.66666667 0.25 ] [0.87261969 0.74523938 0.25 ]] spacegroup = 194 cell = [[7.6036, 0, 0], [-3.8018, 6.5849107602154, 0], [0, 0, 7.5269]] ========================================= Step Time Energy fmax BFGS: 0 15:54:35 -106.798389 1.131424 BFGS: 1 15:54:35 -106.986395 0.905347 BFGS: 2 15:54:35 -107.395680 0.418860 BFGS: 3 15:54:35 -107.527258 0.463911 BFGS: 4 15:54:35 -107.598174 0.470841 BFGS: 5 15:54:35 -107.745635 0.632873 BFGS: 6 15:54:35 -107.818641 0.490616 BFGS: 7 15:54:35 -107.899382 0.395813 BFGS: 8 15:54:35 -107.914946 0.384186 BFGS: 9 15:54:35 -107.947526 0.346866 BFGS: 10 15:54:35 -107.966578 0.314353 BFGS: 11 15:54:35 -107.985935 0.274399 BFGS: 12 15:54:35 -108.007394 0.281166 BFGS: 13 15:54:36 -108.028997 0.293090 BFGS: 14 15:54:36 -108.049888 0.266229 BFGS: 15 15:54:36 -108.068271 0.205824 BFGS: 16 15:54:36 -108.081404 0.113496 BFGS: 17 15:54:36 -108.085199 0.118905 BFGS: 18 15:54:36 -108.086232 0.113835 BFGS: 19 15:54:36 -108.087292 0.103360 BFGS: 20 15:54:36 -108.087883 0.097274 BFGS: 21 15:54:36 -108.088554 0.092813 BFGS: 22 15:54:36 -108.089322 0.090691 BFGS: 23 15:54:37 -108.090804 0.088152 BFGS: 24 15:54:37 -108.093725 0.081760 BFGS: 25 15:54:37 -108.097374 0.093077 BFGS: 26 15:54:37 -108.101065 0.092112 BFGS: 27 15:54:37 -108.104628 0.081309 BFGS: 28 15:54:37 -108.107737 0.062228 BFGS: 29 15:54:37 -108.109959 0.034930 BFGS: 30 15:54:37 -108.110692 0.004815 BFGS: 31 15:54:37 -108.110712 0.001665 BFGS: 32 15:54:37 -108.110718 0.000099 BFGS: 33 15:54:37 -108.110718 0.000023 BFGS: 34 15:54:37 -108.110718 0.000002 BFGS: 35 15:54:37 -108.110718 0.000000 BFGS: 36 15:54:37 -108.110718 0.000000 BFGS: 37 15:54:38 -108.110718 0.000000 Minimization converged after 37 steps. Maximum force component: 2.796963793574716e-09 eV/Angstrom Maximum stress component: 1.4164522213905358e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[0. 0. 0. ] [0. 0. 0.5 ] [0.54624057 0.09248114 0.25 ] [0.90751886 0.45375943 0.25 ] [0.54624057 0.45375943 0.25 ] [0.45375943 0.90751886 0.75 ] [0.09248114 0.54624057 0.75 ] [0.45375943 0.54624057 0.75 ] [0.19060294 0.38120588 0.42984612] [0.61879412 0.80939706 0.42984612] [0.19060294 0.80939706 0.42984612] [0.80939706 0.61879412 0.92984612] [0.38120588 0.19060294 0.92984612] [0.80939706 0.19060294 0.92984612] [0.38120588 0.19060294 0.57015388] [0.80939706 0.61879412 0.57015388] [0.80939706 0.19060294 0.57015388] [0.61879412 0.80939706 0.07015388] [0.19060294 0.38120588 0.07015388] [0.19060294 0.80939706 0.07015388] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ] [0.8775176 0.7550352 0.25 ] [0.2449648 0.1224824 0.25 ] [0.8775176 0.1224824 0.25 ] [0.1224824 0.2449648 0.75 ] [0.7550352 0.8775176 0.75 ] [0.1224824 0.8775176 0.75 ]] cellpar = Cell([[7.802883297885381, -4.560203998815083e-18, 7.944095987806046e-37], [-3.9014416489426904, 6.757495158734037, 6.482857750343864e-36], [3.9720734832541e-37, -3.06968059012458e-36, 7.518235259585926]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.06747309e-25 -5.12103000e-10 -7.72245035e-33] [ 4.43494207e-10 2.56051500e-10 3.08898014e-32] [-4.43494207e-10 2.56051500e-10 7.72245035e-33] [ 1.06747309e-25 5.12103000e-10 5.21391520e-46] [-4.43494207e-10 -2.56051500e-10 -3.05847794e-46] [ 4.43494207e-10 -2.56051500e-10 -2.15543725e-46] [-4.69518428e-25 -2.79696379e-09 1.17126931e-09] [ 2.42224170e-09 1.39848190e-09 1.17126931e-09] [-2.42224170e-09 1.39848190e-09 1.17126931e-09] [-1.45771685e-25 2.79696379e-09 1.17126931e-09] [-2.42224170e-09 -1.39848190e-09 1.17126931e-09] [ 2.42224170e-09 -1.39848190e-09 1.17126931e-09] [-2.42224170e-09 -1.39848190e-09 -1.17126931e-09] [ 4.69518428e-25 2.79696379e-09 -1.17126931e-09] [ 2.42224170e-09 -1.39848190e-09 -1.17126931e-09] [ 2.42224170e-09 1.39848190e-09 -1.17126931e-09] [ 1.45771685e-25 -2.79696379e-09 -1.17126931e-09] [-2.42224170e-09 1.39848190e-09 -1.17126931e-09] [-6.52794476e-69 5.04489794e-68 -1.23559206e-31] [ 1.30558895e-68 -1.00897959e-67 2.47118411e-31] [ 4.50005109e-26 -1.00760582e-09 -1.02588176e-45] [ 8.72612234e-10 5.03802908e-10 -3.08898014e-32] [-8.72612234e-10 5.03802908e-10 -7.72245035e-32] [-4.50005109e-26 1.00760582e-09 1.02588176e-45] [-8.72612234e-10 -5.03802908e-10 -6.01781315e-46] [ 8.72612234e-10 -5.03802908e-10 -4.24100448e-46]] stress = [-9.22909643e-11 -9.22909643e-11 -1.41645222e-10 -1.61743764e-34 2.80148417e-34 1.20040063e-27] energy per atom = -3.861097055952734 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0