element(s): ['N'] AFLOW prototype label: A_tP4_136_f Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2482', '1.3389436', '0.092623864'] model name: MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.09262386 0.09262386 0. ]] spacegroup = 136 cell = [[4.2482, 0, 0], [0, 4.2482, 0], [0, 0, 5.6881]] ========================================= Step Time Energy fmax BFGS: 0 18:00:34 -18.578516 3.983602 BFGS: 1 18:00:35 -15.693851 39.790592 BFGS: 2 18:00:35 -18.652180 1.663518 BFGS: 3 18:00:35 -18.682659 0.778470 BFGS: 4 18:00:35 -18.765092 1.423474 BFGS: 5 18:00:35 -18.826312 2.771955 BFGS: 6 18:00:35 -18.883540 3.520768 BFGS: 7 18:00:35 -18.940518 3.855742 BFGS: 8 18:00:35 -18.997100 3.896035 BFGS: 9 18:00:35 -19.051951 3.732906 BFGS: 10 18:00:35 -19.103523 3.446707 BFGS: 11 18:00:35 -19.150649 3.106053 BFGS: 12 18:00:35 -19.192815 2.761418 BFGS: 13 18:00:35 -19.230089 2.443020 BFGS: 14 18:00:35 -19.262884 2.163937 BFGS: 15 18:00:35 -19.291732 1.925908 BFGS: 16 18:00:35 -19.317161 1.724744 BFGS: 17 18:00:35 -19.339633 1.554152 BFGS: 18 18:00:35 -19.359540 1.407973 BFGS: 19 18:00:35 -19.377209 1.281027 BFGS: 20 18:00:35 -19.392943 1.170341 BFGS: 21 18:00:35 -19.407021 1.078160 BFGS: 22 18:00:35 -19.419709 1.004733 BFGS: 23 18:00:35 -19.431241 0.946937 BFGS: 24 18:00:35 -19.441807 0.900226 BFGS: 25 18:00:35 -19.451542 0.859931 BFGS: 26 18:00:35 -19.460535 0.821786 BFGS: 27 18:00:35 -19.468836 0.782171 BFGS: 28 18:00:35 -19.476462 0.738330 BFGS: 29 18:00:35 -19.484853 0.634691 BFGS: 30 18:00:36 -19.511904 0.268932 BFGS: 31 18:00:36 -19.514015 0.635260 BFGS: 32 18:00:36 -19.514466 0.421645 BFGS: 33 18:00:36 -19.514804 0.011695 BFGS: 34 18:00:36 -19.514816 0.007308 BFGS: 35 18:00:36 -19.515186 0.276601 BFGS: 36 18:00:36 -19.515464 0.423100 BFGS: 37 18:00:36 -19.515856 0.442678 BFGS: 38 18:00:36 -19.516366 0.349570 BFGS: 39 18:00:36 -19.516810 0.251035 BFGS: 40 18:00:36 -19.517135 0.229896 BFGS: 41 18:00:36 -19.517457 0.160468 BFGS: 42 18:00:36 -19.517735 0.204810 BFGS: 43 18:00:36 -19.518736 0.019189 BFGS: 44 18:00:36 -19.519656 0.467262 BFGS: 45 18:00:36 -19.519841 0.316693 BFGS: 46 18:00:36 -19.520000 0.002491 BFGS: 47 18:00:36 -19.520000 0.000013 BFGS: 48 18:00:36 -19.520000 0.000000 Minimization converged after 48 steps. Maximum force component: 4.3013348438591947e-10 eV/Angstrom Maximum stress component: 2.7294924919082375e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N'] basis = [[6.16736939e-02 6.16736939e-02 1.12462934e-33] [9.38326306e-01 9.38326306e-01 0.00000000e+00] [4.38326306e-01 5.61673694e-01 5.00000000e-01] [5.61673694e-01 4.38326306e-01 5.00000000e-01]] cellpar = Cell([[6.305909364472925, 2.0004315216281724e-35, 4.155922508030774e-32], [-5.067125580965824e-35, 6.305909364472925, 8.162047525022436e-17], [-2.798553649720523e-32, 1.0602686072209314e-16, 6.1650070272042985]]) forces = [[-4.30133484e-10 -4.30133484e-10 -5.56742848e-27] [ 4.30133484e-10 4.30133484e-10 5.56742848e-27] [ 4.30133484e-10 -4.30133484e-10 -5.56742848e-27] [-4.30133484e-10 4.30133484e-10 5.56742848e-27]] stress = [ 2.72949249e-12 2.72949249e-12 2.79332760e-45 -6.92590859e-29 1.23903041e-44 -1.65380204e-60] energy per atom = -4.880000000000024 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0