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 22:20:02 -36.252625 5.864959 BFGS: 1 22:20:02 -34.480119 23.945478 BFGS: 2 22:20:02 -36.994684 2.002768 BFGS: 3 22:20:03 -36.798249 2.744287 BFGS: 4 22:20:03 -37.107006 1.186327 BFGS: 5 22:20:03 -37.062466 2.183033 BFGS: 6 22:20:03 -37.170740 0.843306 BFGS: 7 22:20:03 -37.217404 0.668985 BFGS: 8 22:20:03 -37.302492 1.040223 BFGS: 9 22:20:03 -37.392649 1.219490 BFGS: 10 22:20:03 -37.481447 1.284035 BFGS: 11 22:20:03 -37.567303 1.295566 BFGS: 12 22:20:04 -37.649424 1.281270 BFGS: 13 22:20:04 -37.727506 1.254352 BFGS: 14 22:20:04 -37.801510 1.221445 BFGS: 15 22:20:04 -37.871526 1.185941 BFGS: 16 22:20:04 -37.937702 1.149599 BFGS: 17 22:20:04 -38.000214 1.113343 BFGS: 18 22:20:04 -38.059244 1.077661 BFGS: 19 22:20:04 -38.114974 1.042811 BFGS: 20 22:20:04 -38.167582 1.008924 BFGS: 21 22:20:04 -38.217237 0.976060 BFGS: 22 22:20:05 -38.264101 0.944241 BFGS: 23 22:20:05 -38.308328 0.913466 BFGS: 24 22:20:05 -38.350064 0.883722 BFGS: 25 22:20:05 -38.389447 0.854986 BFGS: 26 22:20:05 -38.426608 0.827233 BFGS: 27 22:20:05 -38.461672 0.800433 BFGS: 28 22:20:05 -38.494754 0.774559 BFGS: 29 22:20:05 -38.525965 0.749578 BFGS: 30 22:20:05 -38.555410 0.725462 BFGS: 31 22:20:06 -38.583187 0.702180 BFGS: 32 22:20:06 -38.609390 0.679703 BFGS: 33 22:20:06 -38.634107 0.658002 BFGS: 34 22:20:06 -38.657420 0.637050 BFGS: 35 22:20:06 -38.679410 0.616818 BFGS: 36 22:20:06 -38.700149 0.597282 BFGS: 37 22:20:06 -38.719708 0.578414 BFGS: 38 22:20:06 -38.738153 0.560190 BFGS: 39 22:20:06 -38.755548 0.542586 BFGS: 40 22:20:07 -38.771950 0.525578 BFGS: 41 22:20:07 -38.787417 0.509145 BFGS: 42 22:20:07 -38.802000 0.493265 BFGS: 43 22:20:07 -38.815749 0.477916 BFGS: 44 22:20:07 -38.828723 0.462401 BFGS: 45 22:20:07 -38.841227 0.439301 BFGS: 46 22:20:07 -38.853882 0.413680 BFGS: 47 22:20:07 -38.866224 0.390772 BFGS: 48 22:20:07 -38.876320 0.329487 BFGS: 49 22:20:07 -38.885697 0.312134 BFGS: 50 22:20:08 -38.894510 0.311176 BFGS: 51 22:20:08 -38.902836 0.306043 BFGS: 52 22:20:08 -38.910689 0.301839 BFGS: 53 22:20:08 -38.918105 0.297253 BFGS: 54 22:20:08 -38.927718 0.300442 BFGS: 55 22:20:08 -38.956577 0.298399 BFGS: 56 22:20:08 -39.019976 0.507025 BFGS: 57 22:20:08 -39.039248 0.435741 BFGS: 58 22:20:08 -39.039875 0.176650 BFGS: 59 22:20:09 -39.040000 0.001067 BFGS: 60 22:20:09 -39.040000 0.000003 BFGS: 61 22:20:09 -39.040000 0.000000 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