element(s): ['N', 'Ti'] AFLOW prototype label: AB2_tI12_141_a_e Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2124', '2.1346976', '0.64138343'] model name: MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.76638343]] spacegroup = 141 cell = [[4.2124, 0, 0], [0, 4.2124, 0], [0, 0, 8.9922]] ========================================= Step Time Energy fmax BFGS: 0 13:43:56 -71.611909 0.9539 BFGS: 1 13:43:56 -71.670700 1.0290 BFGS: 2 13:43:56 -71.842872 1.2174 BFGS: 3 13:43:56 -71.975697 1.3317 BFGS: 4 13:43:56 -72.080078 1.3952 BFGS: 5 13:43:56 -72.163381 1.4224 BFGS: 6 13:43:56 -72.231344 1.4229 BFGS: 7 13:43:56 -72.288523 1.4033 BFGS: 8 13:43:56 -72.338370 1.3679 BFGS: 9 13:43:56 -72.383297 1.3195 BFGS: 10 13:43:56 -72.424943 1.2602 BFGS: 11 13:43:56 -72.464415 1.1911 BFGS: 12 13:43:56 -72.502420 1.1131 BFGS: 13 13:43:56 -72.539362 1.0267 BFGS: 14 13:43:56 -72.575388 0.9320 BFGS: 15 13:43:56 -72.610420 0.8289 BFGS: 16 13:43:56 -72.644168 0.7168 BFGS: 17 13:43:56 -72.676124 0.5952 BFGS: 18 13:43:56 -72.705545 0.4628 BFGS: 19 13:43:56 -72.731419 0.3178 BFGS: 20 13:43:56 -72.752407 0.3123 BFGS: 21 13:43:56 -72.766682 0.3147 BFGS: 22 13:43:56 -72.772101 0.2927 BFGS: 23 13:43:56 -72.779328 0.2346 BFGS: 24 13:43:56 -72.786614 0.1483 BFGS: 25 13:43:56 -72.791836 0.0983 BFGS: 26 13:43:56 -72.795765 0.0596 BFGS: 27 13:43:56 -72.798223 0.0568 BFGS: 28 13:43:56 -72.798963 0.0229 BFGS: 29 13:43:56 -72.799048 0.0037 BFGS: 30 13:43:56 -72.799052 0.0004 BFGS: 31 13:43:56 -72.799052 0.0000 BFGS: 32 13:43:56 -72.799052 0.0000 BFGS: 33 13:43:56 -72.799052 0.0000 BFGS: 34 13:43:56 -72.799052 0.0000 BFGS: 35 13:43:56 -72.799052 0.0000 Minimization converged after 35 steps. Maximum force component: 6.342508889277773e-11 eV/Angstrom Maximum stress component: 3.7330039882378696e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[3.27713029e-33 1.61424530e-32 2.57456008e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.17328651e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 0.00000000e+00 7.46858260e-01] [5.00000000e-01 5.00000000e-01 2.46858260e-01] [0.00000000e+00 5.00000000e-01 9.96858260e-01] [5.00000000e-01 0.00000000e+00 4.96858260e-01] [5.00000000e-01 0.00000000e+00 3.14174025e-03] [1.08443193e-32 5.00000000e-01 5.03141740e-01] [5.00000000e-01 5.00000000e-01 7.53141740e-01] [1.62230766e-32 0.00000000e+00 2.53141740e-01]] cellpar = Cell([[4.211716600031288, -1.3132123961709081e-37, 1.3663610555951515e-37], [1.1133120672190679e-36, 4.211716600031287, -2.5945971973692908e-17], [-1.1654112766651144e-36, -5.456762755761479e-17, 8.213202154072937]]) forces = [[-2.59567076e-32 -1.55740245e-31 -5.06177663e-32] [-5.19134152e-32 5.19134152e-32 -2.02471065e-31] [-5.19134152e-32 -1.03826830e-31 6.16904027e-32] [ 7.78701227e-32 2.07653661e-31 2.02471065e-31] [ 8.99969493e-48 4.21389437e-28 -6.34250889e-11] [ 8.99969493e-48 4.21389437e-28 -6.34250889e-11] [ 6.48917689e-32 4.21389437e-28 -6.34250889e-11] [ 5.19134152e-32 4.21285610e-28 -6.34250889e-11] [-1.03826830e-31 -4.21389437e-28 6.34250889e-11] [-5.19134152e-32 -4.21376458e-28 6.34250889e-11] [-7.78701227e-32 -4.21337523e-28 6.34250889e-11] [-2.59567076e-32 -4.21441350e-28 6.34250889e-11]] stress = [ 3.73300399e-11 3.73300399e-11 3.35183789e-11 -1.70209649e-27 4.45408827e-35 -4.94503135e-51] energy per atom = -6.0665876875402915 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0