element(s): ['N'] AFLOW prototype label: A_cP8_198_2a Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9467', '0.062777283', '0.95474'] model name: MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0.06277728 0.06277728 0.06277728] [0.95474 0.95474 0.95474 ]] spacegroup = 198 cell = [[5.9467, 0, 0], [0, 5.9467, 0], [0, 0, 5.9467]] ========================================= Step Time Energy fmax BFGS: 0 14:24:03 -36.252625 5.8650 BFGS: 1 14:24:03 -34.480119 23.9455 BFGS: 2 14:24:03 -36.994684 2.0028 BFGS: 3 14:24:03 -36.798249 2.7443 BFGS: 4 14:24:03 -37.107006 1.1863 BFGS: 5 14:24:03 -37.062466 2.1830 BFGS: 6 14:24:03 -37.170740 0.8433 BFGS: 7 14:24:03 -37.217404 0.6690 BFGS: 8 14:24:03 -37.302492 1.0402 BFGS: 9 14:24:03 -37.392649 1.2195 BFGS: 10 14:24:03 -37.481447 1.2840 BFGS: 11 14:24:03 -37.567303 1.2956 BFGS: 12 14:24:03 -37.649424 1.2813 BFGS: 13 14:24:03 -37.727506 1.2544 BFGS: 14 14:24:03 -37.801510 1.2214 BFGS: 15 14:24:03 -37.871526 1.1859 BFGS: 16 14:24:03 -37.937702 1.1496 BFGS: 17 14:24:03 -38.000214 1.1133 BFGS: 18 14:24:03 -38.059244 1.0777 BFGS: 19 14:24:03 -38.114974 1.0428 BFGS: 20 14:24:03 -38.167582 1.0089 BFGS: 21 14:24:03 -38.217237 0.9761 BFGS: 22 14:24:03 -38.264101 0.9442 BFGS: 23 14:24:03 -38.308328 0.9135 BFGS: 24 14:24:03 -38.350064 0.8837 BFGS: 25 14:24:03 -38.389447 0.8550 BFGS: 26 14:24:03 -38.426608 0.8272 BFGS: 27 14:24:03 -38.461672 0.8004 BFGS: 28 14:24:03 -38.494754 0.7746 BFGS: 29 14:24:03 -38.525965 0.7496 BFGS: 30 14:24:03 -38.555410 0.7255 BFGS: 31 14:24:03 -38.583187 0.7022 BFGS: 32 14:24:03 -38.609390 0.6797 BFGS: 33 14:24:03 -38.634107 0.6580 BFGS: 34 14:24:03 -38.657420 0.6370 BFGS: 35 14:24:03 -38.679410 0.6168 BFGS: 36 14:24:03 -38.700149 0.5973 BFGS: 37 14:24:03 -38.719708 0.5784 BFGS: 38 14:24:03 -38.738153 0.5602 BFGS: 39 14:24:03 -38.755548 0.5426 BFGS: 40 14:24:03 -38.771950 0.5256 BFGS: 41 14:24:03 -38.787417 0.5091 BFGS: 42 14:24:03 -38.802000 0.4933 BFGS: 43 14:24:03 -38.815749 0.4779 BFGS: 44 14:24:03 -38.828723 0.4624 BFGS: 45 14:24:03 -38.841227 0.4393 BFGS: 46 14:24:03 -38.853882 0.4137 BFGS: 47 14:24:03 -38.866224 0.3908 BFGS: 48 14:24:03 -38.876320 0.3295 BFGS: 49 14:24:03 -38.885697 0.3121 BFGS: 50 14:24:03 -38.894510 0.3112 BFGS: 51 14:24:03 -38.902836 0.3060 BFGS: 52 14:24:03 -38.910689 0.3018 BFGS: 53 14:24:03 -38.918105 0.2973 BFGS: 54 14:24:03 -38.927718 0.3004 BFGS: 55 14:24:03 -38.956577 0.2984 BFGS: 56 14:24:03 -39.019976 0.5070 BFGS: 57 14:24:03 -39.039248 0.4357 BFGS: 58 14:24:03 -39.039875 0.1766 BFGS: 59 14:24:03 -39.040000 0.0011 BFGS: 60 14:24:03 -39.040000 0.0000 BFGS: 61 14:24:03 -39.040000 0.0000 Minimization converged after 61 steps. Maximum force component: 5.026941825766093e-11 eV/Angstrom Maximum stress component: 2.6247796112677885e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.05041636 0.05041636 0.05041636] [0.44958364 0.94958364 0.55041636] [0.94958364 0.55041636 0.44958364] [0.55041636 0.44958364 0.94958364] [0.9696685 0.9696685 0.9696685 ] [0.5303315 0.0303315 0.4696685 ] [0.0303315 0.4696685 0.5303315 ] [0.4696685 0.5303315 0.0303315 ]] cellpar = Cell([7.8650415148354575, 7.8650415148354575, 7.8650415148354575]) forces = [[-5.02694183e-11 -5.02694183e-11 -5.02694183e-11] [ 5.02694183e-11 5.02694183e-11 -5.02694183e-11] [ 5.02694183e-11 -5.02694183e-11 5.02694183e-11] [-5.02694183e-11 5.02694183e-11 5.02694183e-11] [ 5.02694183e-11 5.02694183e-11 5.02694183e-11] [-5.02694183e-11 -5.02694183e-11 5.02694183e-11] [-5.02694183e-11 5.02694183e-11 -5.02694183e-11] [ 5.02694183e-11 -5.02694183e-11 -5.02694183e-11]] stress = [2.62477961e-13 2.62477961e-13 2.62477961e-13 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.880000000000021 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0