element(s): ['Al', 'Ti'] AFLOW prototype label: A2B_tI24_141_2e_e Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0175', '6.0773367', '0.12488557', '0.2888066', '0.95334467'] model name: EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ti'] representative atom coordinates = [[0. 0. 0.24988557] [0. 0. 0.4138066 ] [0. 0. 0.07834467]] spacegroup = 141 cell = [[4.0175, 0, 0], [0, 4.0175, 0], [0, 0, 24.4157]] ========================================= Step Time Energy fmax BFGS: 0 09:47:36 -96.891256 1.1944 BFGS: 1 09:47:36 -97.055089 0.9862 BFGS: 2 09:47:36 -97.369622 0.6340 BFGS: 3 09:47:36 -97.445317 0.6421 BFGS: 4 09:47:36 -97.480299 0.6314 BFGS: 5 09:47:36 -97.576273 0.5886 BFGS: 6 09:47:36 -97.654816 0.5338 BFGS: 7 09:47:36 -97.712001 0.4680 BFGS: 8 09:47:36 -97.747009 0.3913 BFGS: 9 09:47:36 -97.763445 0.3032 BFGS: 10 09:47:36 -97.770235 0.2610 BFGS: 11 09:47:37 -97.787058 0.1463 BFGS: 12 09:47:37 -97.794322 0.0962 BFGS: 13 09:47:37 -97.796544 0.0922 BFGS: 14 09:47:37 -97.797153 0.0982 BFGS: 15 09:47:37 -97.798236 0.1053 BFGS: 16 09:47:37 -97.800460 0.1093 BFGS: 17 09:47:37 -97.804595 0.1013 BFGS: 18 09:47:37 -97.808927 0.0815 BFGS: 19 09:47:37 -97.812746 0.0862 BFGS: 20 09:47:37 -97.815762 0.0892 BFGS: 21 09:47:37 -97.817372 0.0737 BFGS: 22 09:47:37 -97.818685 0.0456 BFGS: 23 09:47:37 -97.819721 0.0324 BFGS: 24 09:47:37 -97.820057 0.0124 BFGS: 25 09:47:37 -97.820104 0.0017 BFGS: 26 09:47:37 -97.820106 0.0003 BFGS: 27 09:47:37 -97.820106 0.0000 BFGS: 28 09:47:37 -97.820106 0.0000 BFGS: 29 09:47:37 -97.820106 0.0000 BFGS: 30 09:47:37 -97.820106 0.0000 BFGS: 31 09:47:37 -97.820106 0.0000 BFGS: 32 09:47:37 -97.820106 0.0000 Minimization converged after 32 steps. Maximum force component: 5.63762092955014e-09 eV/Angstrom Maximum stress component: 2.557619055296433e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[3.45680620e-34 2.08912557e-32 2.49711194e-01] [5.00000000e-01 5.00000000e-01 7.49711194e-01] [0.00000000e+00 5.00000000e-01 4.99711194e-01] [5.00000000e-01 9.28500252e-33 9.99711194e-01] [5.00000000e-01 3.09500084e-33 5.00288806e-01] [1.26923145e-32 5.00000000e-01 2.88806052e-04] [5.00000000e-01 5.00000000e-01 2.50288806e-01] [0.00000000e+00 2.78550076e-32 7.50288806e-01] [2.04440466e-33 1.54750042e-32 4.16825268e-01] [5.00000000e-01 5.00000000e-01 9.16825268e-01] [1.99131546e-32 5.00000000e-01 6.66825268e-01] [5.00000000e-01 0.00000000e+00 1.66825268e-01] [5.00000000e-01 0.00000000e+00 3.33174732e-01] [2.88618917e-33 5.00000000e-01 8.33174732e-01] [5.00000000e-01 5.00000000e-01 8.31747322e-02] [0.00000000e+00 7.73750210e-33 5.83174732e-01] [5.70549712e-33 5.60968902e-33 8.33413830e-02] [5.00000000e-01 5.00000000e-01 5.83341383e-01] [4.28633270e-33 5.00000000e-01 3.33341383e-01] [5.00000000e-01 1.85700050e-32 8.33341383e-01] [5.00000000e-01 0.00000000e+00 6.66658617e-01] [0.00000000e+00 5.00000000e-01 1.66658617e-01] [5.00000000e-01 5.00000000e-01 4.16658617e-01] [1.99853485e-33 0.00000000e+00 9.16658617e-01]] cellpar = Cell([[3.9825357991639825, -2.2258033021713634e-37, -5.732132674388667e-39], [-1.1428326619428088e-37, 3.9825357991639807, -1.2534627121919448e-17], [2.2163941919217818e-38, -7.203798914896129e-17, 23.725296405080673]]) forces = [[-1.22721359e-32 1.71177156e-26 -5.63762093e-09] [-5.26661082e-48 1.71177156e-26 -5.63762093e-09] [-2.45442718e-32 1.71176665e-26 -5.63762093e-09] [-9.20410194e-33 1.71177769e-26 -5.63762093e-09] [ 5.26661082e-48 -1.71177156e-26 5.63762093e-09] [ 1.22721359e-32 -1.71177094e-26 5.63762093e-09] [ 1.22721359e-32 -1.71177278e-26 5.63762093e-09] [ 5.26661082e-48 -1.71177355e-26 5.63762093e-09] [-7.36328155e-32 6.41887762e-27 -2.11404459e-09] [-4.90885437e-32 6.41909852e-27 -2.11404459e-09] [-9.81770874e-32 6.41887762e-27 -2.11404459e-09] [ 9.81770874e-32 6.41903716e-27 -2.11404459e-09] [-4.90885437e-32 -6.41908625e-27 2.11404459e-09] [ 2.45442718e-32 -6.41887762e-27 2.11404459e-09] [ 9.81770874e-32 -6.41897580e-27 2.11404459e-09] [-1.22721359e-31 -6.41900034e-27 2.11404459e-09] [ 1.96354175e-31 1.27595771e-26 -4.20232550e-09] [ 1.47265631e-31 1.27596753e-26 -4.20232550e-09] [-3.92577174e-48 1.27596262e-26 -4.20232550e-09] [ 2.45442718e-32 1.27597735e-26 -4.20232550e-09] [ 1.22721359e-31 -1.27596508e-26 4.20232550e-09] [ 1.96354175e-31 -1.27596508e-26 4.20232550e-09] [-4.90885437e-32 -1.27594544e-26 4.20232550e-09] [-2.45442718e-32 -1.27597489e-26 4.20232550e-09]] stress = [-1.67097902e-10 -1.67097902e-10 -2.55761906e-10 -1.73117142e-26 -8.32349420e-48 -1.14894287e-63] energy per atom = -4.075837761989175 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0