element(s): ['Cu', 'N'] AFLOW prototype label: A3B_tP32_123_ilmnr_abcdef Parameter names: ['a', 'c/a', 'z7', 'x8', 'x9', 'x10', 'x11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4161', '0.99515918', '0.74577488', '0.24505354', '0.24786113', '0.25355367', '0.32748066', '0.32962335'] model name: MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'N', 'N', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0. 0.5 0.74577488] [0.24505354 0. 0. ] [0.24786113 0. 0.5 ] [0.25355367 0.5 0. ] [0.32748066 0.32748066 0.32962335] [0. 0. 0. ] [0. 0. 0.5 ] [0.5 0.5 0. ] [0.5 0.5 0.5 ] [0. 0.5 0.5 ] [0. 0.5 0. ]] spacegroup = 123 cell = [[7.4161, 0, 0], [0, 7.4161, 0], [0, 0, 7.3802]] ========================================= Step Time Energy fmax BFGS: 0 18:13:20 -86.765989 9.5541 BFGS: 1 18:13:20 -88.556313 5.9175 BFGS: 2 18:13:20 -89.507699 5.6566 BFGS: 3 18:13:20 -90.360654 5.4058 BFGS: 4 18:13:20 -91.161309 5.1700 BFGS: 5 18:13:20 -91.934487 4.9404 BFGS: 6 18:13:20 -92.680397 4.7187 BFGS: 7 18:13:20 -93.400150 4.5060 BFGS: 8 18:13:20 -94.093427 4.2986 BFGS: 9 18:13:20 -94.757968 4.1006 BFGS: 10 18:13:20 -95.391564 3.9084 BFGS: 11 18:13:20 -95.992941 3.7229 BFGS: 12 18:13:20 -96.561387 3.5429 BFGS: 13 18:13:20 -97.096918 3.3675 BFGS: 14 18:13:20 -97.600367 3.1965 BFGS: 15 18:13:20 -98.073005 3.0280 BFGS: 16 18:13:20 -98.516606 2.8638 BFGS: 17 18:13:20 -98.932726 2.7001 BFGS: 18 18:13:20 -99.323283 2.5413 BFGS: 19 18:13:20 -99.689405 2.3824 BFGS: 20 18:13:20 -100.032400 2.2277 BFGS: 21 18:13:20 -100.353133 2.0742 BFGS: 22 18:13:20 -100.652549 1.9239 BFGS: 23 18:13:20 -100.931303 1.8074 BFGS: 24 18:13:20 -101.189998 1.6968 BFGS: 25 18:13:20 -101.429123 1.5871 BFGS: 26 18:13:20 -101.648080 1.4790 BFGS: 27 18:13:20 -101.846260 1.3734 BFGS: 28 18:13:20 -102.024614 1.2702 BFGS: 29 18:13:20 -102.184050 1.1695 BFGS: 30 18:13:20 -102.325438 1.0713 BFGS: 31 18:13:20 -102.449625 0.9756 BFGS: 32 18:13:20 -102.557434 0.8824 BFGS: 33 18:13:20 -102.649674 0.7916 BFGS: 34 18:13:20 -102.727145 0.7033 BFGS: 35 18:13:20 -102.790650 0.6174 BFGS: 36 18:13:20 -102.841005 0.5339 BFGS: 37 18:13:20 -102.879062 0.4527 BFGS: 38 18:13:20 -102.905747 0.3738 BFGS: 39 18:13:20 -102.922145 0.2973 BFGS: 40 18:13:20 -102.929766 0.2233 BFGS: 41 18:13:20 -102.931674 0.1897 BFGS: 42 18:13:20 -102.934353 0.1536 BFGS: 43 18:13:20 -102.940378 0.1574 BFGS: 44 18:13:20 -102.947579 0.1303 BFGS: 45 18:13:20 -102.954461 0.0558 BFGS: 46 18:13:20 -102.955978 0.0247 BFGS: 47 18:13:20 -102.956259 0.0133 BFGS: 48 18:13:20 -102.956274 0.0085 BFGS: 49 18:13:20 -102.956277 0.0052 BFGS: 50 18:13:20 -102.956280 0.0011 BFGS: 51 18:13:20 -102.956280 0.0008 BFGS: 52 18:13:20 -102.956280 0.0006 BFGS: 53 18:13:20 -102.956281 0.0004 BFGS: 54 18:13:20 -102.956281 0.0002 BFGS: 55 18:13:20 -102.956281 0.0001 BFGS: 56 18:13:20 -102.956281 0.0000 BFGS: 57 18:13:20 -102.956281 0.0000 BFGS: 58 18:13:20 -102.956281 0.0000 BFGS: 59 18:13:20 -102.956281 0.0000 BFGS: 60 18:13:20 -102.956281 0.0000 BFGS: 61 18:13:20 -102.956281 0.0000 BFGS: 62 18:13:20 -102.956281 0.0000 BFGS: 63 18:13:20 -102.956281 0.0000 BFGS: 64 18:13:20 -102.956281 0.0000 Minimization converged after 64 steps. Maximum force component: 3.923519412723956e-09 eV/Angstrom Maximum stress component: 6.427042259004451e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.00000000e+00 5.00000000e-01 7.48561595e-01] [5.00000000e-01 1.00000000e+00 7.48561595e-01] [6.69235030e-35 5.00000000e-01 2.51438405e-01] [5.00000000e-01 1.00000000e+00 2.51438405e-01] [2.50056035e-01 1.00000000e+00 0.00000000e+00] [7.49943965e-01 1.00000000e+00 5.07795165e-35] [0.00000000e+00 2.50056035e-01 0.00000000e+00] [1.12988223e-35 7.49943965e-01 0.00000000e+00] [2.51164143e-01 1.00000000e+00 5.00000000e-01] [7.48835857e-01 1.00000000e+00 5.00000000e-01] [5.16586068e-35 2.51164143e-01 5.00000000e-01] [0.00000000e+00 7.48835857e-01 5.00000000e-01] [2.51529172e-01 5.00000000e-01 0.00000000e+00] [7.48470828e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.51529172e-01 7.86092159e-34] [5.00000000e-01 7.48470828e-01 0.00000000e+00] [3.49252829e-01 3.49252829e-01 3.48227123e-01] [6.50747171e-01 6.50747171e-01 3.48227123e-01] [6.50747171e-01 3.49252829e-01 3.48227123e-01] [3.49252829e-01 6.50747171e-01 3.48227123e-01] [6.50747171e-01 3.49252829e-01 6.51772877e-01] [3.49252829e-01 6.50747171e-01 6.51772877e-01] [3.49252829e-01 3.49252829e-01 6.51772877e-01] [6.50747171e-01 6.50747171e-01 6.51772877e-01] [0.00000000e+00 1.00000000e+00 8.72737614e-50] [0.00000000e+00 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [2.04522725e-51 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.00000000e+00 0.00000000e+00]] cellpar = Cell([[7.840981135832569, 1.200147753599348e-35, -2.6751087827633632e-33], [5.362852150347705e-35, 7.840981135832568, 6.244893806282817e-17], [-1.5800674178468227e-31, 6.136522374574279e-17, 7.840016916989971]]) forces = [[-1.20809442e-32 -2.66468879e-26 -3.40440449e-09] [ 6.04047221e-33 -2.66468989e-26 -3.40440449e-09] [-3.62428329e-32 2.66468879e-26 3.40440449e-09] [-6.04047221e-33 2.66468868e-26 3.40440449e-09] [ 1.75042228e-09 2.41618886e-32 -5.97191654e-43] [-1.75042228e-09 -2.67921237e-45 5.97191846e-43] [-2.41618886e-32 1.75042228e-09 1.39411140e-26] [ 4.83237772e-32 -1.75042228e-09 -1.39411140e-26] [ 3.92351941e-09 2.41618886e-32 -1.33858755e-42] [-3.92351941e-09 -6.00539838e-45 -3.01986467e-33] [-1.66112984e-32 3.92351941e-09 3.12486404e-26] [-1.20809443e-32 -3.92351941e-09 -3.12486404e-26] [-6.87327757e-10 -2.41618886e-32 2.41589174e-32] [ 6.87327757e-10 -2.41618886e-32 7.24767521e-32] [ 3.02023607e-32 -6.87327757e-10 -5.47422149e-27] [ 1.20809443e-32 6.87327757e-10 5.47412485e-27] [ 5.24828685e-10 5.24828685e-10 4.33685044e-10] [-5.24828685e-10 -5.24828685e-10 4.33685044e-10] [-5.24828685e-10 5.24828685e-10 4.33685044e-10] [ 5.24828685e-10 -5.24828685e-10 4.33685044e-10] [-5.24828685e-10 5.24828685e-10 -4.33685044e-10] [ 5.24828685e-10 -5.24828685e-10 -4.33685044e-10] [ 5.24828685e-10 5.24828685e-10 -4.33685044e-10] [-5.24828685e-10 -5.24828685e-10 -4.33685044e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.34646275e-11 -1.34646275e-11 6.42704226e-11 -2.83600331e-26 1.60406897e-33 -7.06633895e-49] energy per atom = -3.21738376662199 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0