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_001 ==== 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 09:52:23 -116.357433 1.512025 BFGS: 1 09:52:23 -116.543781 1.475958 BFGS: 2 09:52:23 -116.912603 1.423624 BFGS: 3 09:52:23 -117.220274 1.366505 BFGS: 4 09:52:23 -117.479162 1.321311 BFGS: 5 09:52:23 -117.700767 1.280184 BFGS: 6 09:52:23 -117.895259 1.235833 BFGS: 7 09:52:23 -118.070935 1.188655 BFGS: 8 09:52:23 -118.233987 1.138945 BFGS: 9 09:52:23 -118.388186 1.087078 BFGS: 10 09:52:24 -118.535936 1.033340 BFGS: 11 09:52:24 -118.678811 0.977850 BFGS: 12 09:52:24 -118.817522 0.920697 BFGS: 13 09:52:24 -118.952210 0.861958 BFGS: 14 09:52:24 -119.082654 0.804629 BFGS: 15 09:52:24 -119.208416 0.784193 BFGS: 16 09:52:24 -119.328934 0.752594 BFGS: 17 09:52:24 -119.443586 0.711057 BFGS: 18 09:52:24 -119.551726 0.660681 BFGS: 19 09:52:24 -119.652701 0.602427 BFGS: 20 09:52:24 -119.745843 0.537101 BFGS: 21 09:52:24 -119.830455 0.465347 BFGS: 22 09:52:24 -119.905774 0.411131 BFGS: 23 09:52:24 -119.970921 0.401863 BFGS: 24 09:52:24 -120.024818 0.376470 BFGS: 25 09:52:24 -120.066031 0.328647 BFGS: 26 09:52:24 -120.092364 0.243983 BFGS: 27 09:52:25 -120.100486 0.153130 BFGS: 28 09:52:25 -120.104146 0.095143 BFGS: 29 09:52:25 -120.108352 0.043169 BFGS: 30 09:52:25 -120.108880 0.025260 BFGS: 31 09:52:25 -120.109044 0.025247 BFGS: 32 09:52:25 -120.109200 0.024361 BFGS: 33 09:52:25 -120.109355 0.019804 BFGS: 34 09:52:25 -120.109460 0.014577 BFGS: 35 09:52:25 -120.109561 0.015271 BFGS: 36 09:52:25 -120.109704 0.018170 BFGS: 37 09:52:25 -120.109890 0.018138 BFGS: 38 09:52:26 -120.110052 0.014714 BFGS: 39 09:52:26 -120.110149 0.012590 BFGS: 40 09:52:26 -120.110208 0.009472 BFGS: 41 09:52:26 -120.110261 0.007744 BFGS: 42 09:52:26 -120.110303 0.006064 BFGS: 43 09:52:26 -120.110325 0.006270 BFGS: 44 09:52:26 -120.110332 0.005381 BFGS: 45 09:52:27 -120.110335 0.005735 BFGS: 46 09:52:27 -120.110338 0.005523 BFGS: 47 09:52:27 -120.110339 0.004999 BFGS: 48 09:52:27 -120.110342 0.004147 BFGS: 49 09:52:27 -120.110347 0.002898 BFGS: 50 09:52:27 -120.110353 0.003418 BFGS: 51 09:52:27 -120.110358 0.003069 BFGS: 52 09:52:27 -120.110362 0.002342 BFGS: 53 09:52:27 -120.110364 0.002054 BFGS: 54 09:52:28 -120.110366 0.001335 BFGS: 55 09:52:28 -120.110367 0.001114 BFGS: 56 09:52:28 -120.110367 0.000781 BFGS: 57 09:52:28 -120.110367 0.000363 BFGS: 58 09:52:28 -120.110367 0.000151 BFGS: 59 09:52:28 -120.110367 0.000036 BFGS: 60 09:52:28 -120.110367 0.000013 BFGS: 61 09:52:28 -120.110367 0.000001 BFGS: 62 09:52:28 -120.110367 0.000000 BFGS: 63 09:52:28 -120.110367 0.000000 BFGS: 64 09:52:28 -120.110367 0.000000 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