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 17:09:55 -96.891256 1.194398 BFGS: 1 17:09:56 -97.055089 0.986183 BFGS: 2 17:09:56 -97.369622 0.634012 BFGS: 3 17:09:56 -97.445317 0.642055 BFGS: 4 17:09:56 -97.480299 0.631368 BFGS: 5 17:09:57 -97.576273 0.588560 BFGS: 6 17:09:57 -97.654816 0.533842 BFGS: 7 17:09:57 -97.712001 0.468030 BFGS: 8 17:09:57 -97.747009 0.391347 BFGS: 9 17:09:57 -97.763445 0.303216 BFGS: 10 17:09:58 -97.770235 0.260991 BFGS: 11 17:09:58 -97.787058 0.146319 BFGS: 12 17:09:58 -97.794322 0.096216 BFGS: 13 17:09:58 -97.796544 0.092153 BFGS: 14 17:09:59 -97.797153 0.098224 BFGS: 15 17:09:59 -97.798236 0.105301 BFGS: 16 17:09:59 -97.800460 0.109312 BFGS: 17 17:09:59 -97.804595 0.101302 BFGS: 18 17:09:59 -97.808927 0.081484 BFGS: 19 17:09:59 -97.812746 0.086247 BFGS: 20 17:09:59 -97.815762 0.089153 BFGS: 21 17:09:59 -97.817372 0.073703 BFGS: 22 17:09:59 -97.818685 0.045576 BFGS: 23 17:09:59 -97.819721 0.032424 BFGS: 24 17:09:59 -97.820057 0.012398 BFGS: 25 17:09:59 -97.820104 0.001732 BFGS: 26 17:09:59 -97.820106 0.000299 BFGS: 27 17:09:59 -97.820106 0.000034 BFGS: 28 17:09:59 -97.820106 0.000005 BFGS: 29 17:09:59 -97.820106 0.000001 BFGS: 30 17:09:59 -97.820106 0.000000 BFGS: 31 17:09:59 -97.820106 0.000000 BFGS: 32 17:09:59 -97.820106 0.000000 Minimization converged after 32 steps. Maximum force component: 5.6376372387697435e-09 eV/Angstrom Maximum stress component: 2.557627717637068e-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 = [[0.00000000e+00 0.00000000e+00 2.49711194e-01] [5.00000000e-01 5.00000000e-01 7.49711194e-01] [2.97426292e-33 5.00000000e-01 4.99711194e-01] [5.00000000e-01 0.00000000e+00 9.99711194e-01] [5.00000000e-01 0.00000000e+00 5.00288806e-01] [6.07883669e-33 5.00000000e-01 2.88806052e-04] [5.00000000e-01 5.00000000e-01 2.50288806e-01] [0.00000000e+00 2.47600067e-32 7.50288806e-01] [2.27658700e-33 1.23800034e-32 4.16825268e-01] [5.00000000e-01 5.00000000e-01 9.16825268e-01] [8.79691395e-33 5.00000000e-01 6.66825268e-01] [5.00000000e-01 0.00000000e+00 1.66825268e-01] [5.00000000e-01 0.00000000e+00 3.33174732e-01] [0.00000000e+00 5.00000000e-01 8.33174732e-01] [5.00000000e-01 5.00000000e-01 8.31747322e-02] [9.69188239e-33 0.00000000e+00 5.83174732e-01] [1.46482208e-35 1.50881291e-32 8.33413830e-02] [5.00000000e-01 5.00000000e-01 5.83341383e-01] [0.00000000e+00 5.00000000e-01 3.33341383e-01] [5.00000000e-01 0.00000000e+00 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] [1.29416904e-32 0.00000000e+00 9.16658617e-01]] cellpar = Cell([[3.9825357991639825, 8.582863431033426e-37, 5.840456747397689e-38], [5.036225326487857e-37, 3.982535799163982, -2.5135107066728967e-17], [-4.008211154334518e-37, -1.5376300480460713e-16, 23.725296405080655]]) forces = [[ 9.81770874e-32 3.65372473e-26 -5.63763724e-09] [ 9.81770874e-32 3.65372764e-26 -5.63763724e-09] [-7.36328155e-32 3.65374513e-26 -5.63763724e-09] [-4.90885437e-32 3.65373470e-26 -5.63763724e-09] [ 1.22721359e-32 -3.65376419e-26 5.63763724e-09] [ 3.68164078e-32 -3.65372028e-26 5.63763724e-09] [-9.52436593e-47 -3.65374291e-26 5.63763724e-09] [-9.81770874e-32 -3.65374237e-26 5.63763724e-09] [ 9.81770874e-32 1.37007427e-26 -2.11404585e-09] [ 4.90885437e-32 1.37013624e-26 -2.11404585e-09] [-9.81770874e-32 1.37011492e-26 -2.11404585e-09] [-9.81770874e-32 1.37012458e-26 -2.11404585e-09] [ 4.90885437e-32 -1.37010433e-26 2.11404585e-09] [-2.45442718e-32 -1.37011262e-26 2.11404585e-09] [ 1.96354175e-31 -1.37011108e-26 2.11404585e-09] [ 4.90885437e-32 -1.37010802e-26 2.11404585e-09] [ 9.81770874e-32 2.72351560e-26 -4.20231951e-09] [-9.81770874e-32 2.72353125e-26 -4.20231951e-09] [-4.90885437e-32 2.72353844e-26 -4.20231951e-09] [ 4.90885437e-32 2.72351805e-26 -4.20231951e-09] [-2.94531262e-31 -2.72351437e-26 4.20231951e-09] [-3.92708349e-31 -2.72349903e-26 4.20231951e-09] [-4.90885437e-32 -2.72353813e-26 4.20231951e-09] [-7.09950411e-47 -2.72353646e-26 4.20231951e-09]] stress = [-1.67098198e-10 -1.67098198e-10 -2.55762772e-10 -4.80828621e-26 1.50525734e-46 5.11898859e-62] energy per atom = -4.075837761989173 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0