element(s): ['Co'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8267', '0.53601006', '0.39891892', '0.46202824', '0.13579192', '0.73936315', '0.062161054', '0.17883161', '0.25183335'] model name: MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_694335101831_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'Co', 'Co'] representative atom coordinates = [[0.39891892 0.39891892 0. ] [0.46202824 0.13579192 0. ] [0.73936315 0.06216105 0. ] [0.17883161 0.17883161 0.25183335]] spacegroup = 136 cell = [[8.8267, 0, 0], [0, 8.8267, 0], [0, 0, 4.7312]] ========================================= Step Time Energy fmax BFGS: 0 17:36:34 -116.357433 1.5120 BFGS: 1 17:36:34 -116.543781 1.4760 BFGS: 2 17:36:34 -116.912603 1.4236 BFGS: 3 17:36:34 -117.220274 1.3665 BFGS: 4 17:36:34 -117.479162 1.3213 BFGS: 5 17:36:34 -117.700767 1.2802 BFGS: 6 17:36:34 -117.895259 1.2358 BFGS: 7 17:36:34 -118.070935 1.1887 BFGS: 8 17:36:34 -118.233987 1.1389 BFGS: 9 17:36:34 -118.388186 1.0871 BFGS: 10 17:36:34 -118.535936 1.0333 BFGS: 11 17:36:34 -118.678811 0.9778 BFGS: 12 17:36:34 -118.817522 0.9207 BFGS: 13 17:36:34 -118.952210 0.8620 BFGS: 14 17:36:34 -119.082654 0.8046 BFGS: 15 17:36:34 -119.208416 0.7842 BFGS: 16 17:36:34 -119.328934 0.7526 BFGS: 17 17:36:35 -119.443586 0.7111 BFGS: 18 17:36:35 -119.551726 0.6607 BFGS: 19 17:36:35 -119.652701 0.6024 BFGS: 20 17:36:35 -119.745843 0.5371 BFGS: 21 17:36:35 -119.830455 0.4653 BFGS: 22 17:36:35 -119.905774 0.4111 BFGS: 23 17:36:35 -119.970921 0.4019 BFGS: 24 17:36:35 -120.024818 0.3765 BFGS: 25 17:36:35 -120.066031 0.3286 BFGS: 26 17:36:35 -120.092364 0.2440 BFGS: 27 17:36:35 -120.100486 0.1531 BFGS: 28 17:36:35 -120.104146 0.0951 BFGS: 29 17:36:35 -120.108352 0.0432 BFGS: 30 17:36:35 -120.108880 0.0253 BFGS: 31 17:36:35 -120.109044 0.0252 BFGS: 32 17:36:35 -120.109200 0.0244 BFGS: 33 17:36:35 -120.109355 0.0198 BFGS: 34 17:36:35 -120.109460 0.0146 BFGS: 35 17:36:35 -120.109561 0.0153 BFGS: 36 17:36:35 -120.109704 0.0182 BFGS: 37 17:36:35 -120.109890 0.0181 BFGS: 38 17:36:35 -120.110052 0.0147 BFGS: 39 17:36:35 -120.110149 0.0126 BFGS: 40 17:36:35 -120.110208 0.0095 BFGS: 41 17:36:35 -120.110261 0.0077 BFGS: 42 17:36:35 -120.110303 0.0061 BFGS: 43 17:36:35 -120.110325 0.0063 BFGS: 44 17:36:35 -120.110332 0.0054 BFGS: 45 17:36:35 -120.110335 0.0057 BFGS: 46 17:36:35 -120.110338 0.0055 BFGS: 47 17:36:35 -120.110339 0.0050 BFGS: 48 17:36:35 -120.110342 0.0041 BFGS: 49 17:36:35 -120.110347 0.0029 BFGS: 50 17:36:35 -120.110353 0.0034 BFGS: 51 17:36:35 -120.110358 0.0031 BFGS: 52 17:36:35 -120.110362 0.0023 BFGS: 53 17:36:35 -120.110364 0.0021 BFGS: 54 17:36:35 -120.110366 0.0013 BFGS: 55 17:36:35 -120.110367 0.0011 BFGS: 56 17:36:35 -120.110367 0.0008 BFGS: 57 17:36:35 -120.110367 0.0004 BFGS: 58 17:36:35 -120.110367 0.0002 BFGS: 59 17:36:35 -120.110367 0.0000 BFGS: 60 17:36:35 -120.110367 0.0000 BFGS: 61 17:36:35 -120.110367 0.0000 BFGS: 62 17:36:35 -120.110367 0.0000 BFGS: 63 17:36:35 -120.110367 0.0000 BFGS: 64 17:36:35 -120.110367 0.0000 Minimization converged after 64 steps. Maximum force component: 4.494186411907465e-09 eV/Angstrom Maximum stress component: 6.033996954496786e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[4.00556093e-01 4.00556093e-01 0.00000000e+00] [5.99443907e-01 5.99443907e-01 4.42818952e-33] [9.94439070e-02 9.00556093e-01 5.00000000e-01] [9.00556093e-01 9.94439070e-02 5.00000000e-01] [4.72663213e-01 1.33143521e-01 5.96102435e-33] [5.27336787e-01 8.66856479e-01 0.00000000e+00] [3.66856479e-01 9.72663213e-01 5.00000000e-01] [6.33143521e-01 2.73367872e-02 5.00000000e-01] [2.73367872e-02 6.33143521e-01 5.00000000e-01] [9.72663213e-01 3.66856479e-01 5.00000000e-01] [1.33143521e-01 4.72663213e-01 4.59850450e-33] [8.66856479e-01 5.27336787e-01 0.00000000e+00] [7.57447349e-01 4.98754848e-02 0.00000000e+00] [2.42552651e-01 9.50124515e-01 3.40629963e-33] [4.50124515e-01 2.57447349e-01 5.00000000e-01] [5.49875485e-01 7.42552651e-01 5.00000000e-01] [7.42552651e-01 5.49875485e-01 5.00000000e-01] [2.57447349e-01 4.50124515e-01 5.00000000e-01] [4.98754848e-02 7.57447349e-01 0.00000000e+00] [9.50124515e-01 2.42552651e-01 2.38440974e-33] [1.96654876e-01 1.96654876e-01 2.52851600e-01] [8.03345124e-01 8.03345124e-01 2.52851600e-01] [3.03345124e-01 6.96654876e-01 7.52851600e-01] [6.96654876e-01 3.03345124e-01 7.52851600e-01] [3.03345124e-01 6.96654876e-01 2.47148400e-01] [6.96654876e-01 3.03345124e-01 2.47148400e-01] [1.96654876e-01 1.96654876e-01 7.47148400e-01] [8.03345124e-01 8.03345124e-01 7.47148400e-01]] cellpar = Cell([[8.427792344144763, -9.029486517701727e-36, 1.745039331413807e-31], [3.889336092054728e-36, 8.427792344144748, -1.4317606892427685e-17], [1.286785100654222e-31, -7.658177802937638e-18, 4.523219101218306]]) forces = [[ 4.68773736e-10 4.68773736e-10 -7.96379146e-28] [-4.68773736e-10 -4.68773736e-10 7.96379146e-28] [-4.68773736e-10 4.68773736e-10 -7.96379146e-28] [ 4.68773736e-10 -4.68773736e-10 7.96379146e-28] [ 8.76596928e-10 -3.18829425e-09 5.41646724e-27] [-8.76596928e-10 3.18829425e-09 -5.41649512e-27] [ 3.18829425e-09 8.76596928e-10 -1.48921209e-27] [-3.18829425e-09 -8.76596928e-10 1.48921209e-27] [-8.76596928e-10 -3.18829425e-09 5.41649512e-27] [ 8.76596928e-10 3.18829425e-09 -5.41648118e-27] [-3.18829425e-09 8.76596928e-10 -1.48921209e-27] [ 3.18829425e-09 -8.76596928e-10 1.48920860e-27] [-1.36987454e-09 3.59006195e-10 -6.09899883e-28] [ 1.36987454e-09 -3.59006195e-10 6.09885945e-28] [-3.59006195e-10 -1.36987454e-09 2.32719192e-27] [ 3.59006195e-10 1.36987454e-09 -2.32720586e-27] [ 1.36987454e-09 3.59006195e-10 -6.09872007e-28] [-1.36987454e-09 -3.59006195e-10 6.09899883e-28] [ 3.59006195e-10 -1.36987454e-09 2.32721283e-27] [-3.59006195e-10 1.36987454e-09 -2.32724768e-27] [ 2.48659462e-10 2.48659462e-10 4.49418641e-09] [-2.48659462e-10 -2.48659462e-10 4.49418641e-09] [-2.48659462e-10 2.48659462e-10 4.49418641e-09] [ 2.48659462e-10 -2.48659462e-10 4.49418641e-09] [-2.48659462e-10 2.48659462e-10 -4.49418641e-09] [ 2.48659462e-10 -2.48659462e-10 -4.49418641e-09] [ 2.48659462e-10 2.48659462e-10 -4.49418641e-09] [-2.48659462e-10 -2.48659462e-10 -4.49418641e-09]] stress = [ 1.22022354e-11 1.22022354e-11 6.03399695e-11 6.77684492e-28 1.47325393e-43 -1.20092333e-60] energy per atom = -4.289655978714008 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0