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_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_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 14:52:53 -93.896527 0.733515 BFGS: 1 14:52:53 -93.966865 0.661109 BFGS: 2 14:52:53 -94.219282 0.330362 BFGS: 3 14:52:53 -94.331057 0.292882 BFGS: 4 14:52:53 -94.345482 0.283908 BFGS: 5 14:52:53 -94.364375 0.262579 BFGS: 6 14:52:53 -94.390454 0.220496 BFGS: 7 14:52:53 -94.406867 0.182852 BFGS: 8 14:52:54 -94.412799 0.165098 BFGS: 9 14:52:54 -94.416307 0.155442 BFGS: 10 14:52:54 -94.422642 0.137719 BFGS: 11 14:52:54 -94.433377 0.111863 BFGS: 12 14:52:54 -94.445090 0.108505 BFGS: 13 14:52:54 -94.454113 0.064650 BFGS: 14 14:52:54 -94.457138 0.033016 BFGS: 15 14:52:54 -94.457501 0.031141 BFGS: 16 14:52:54 -94.457689 0.029903 BFGS: 17 14:52:54 -94.458009 0.027784 BFGS: 18 14:52:54 -94.458426 0.026475 BFGS: 19 14:52:54 -94.458819 0.028230 BFGS: 20 14:52:54 -94.458983 0.031165 BFGS: 21 14:52:55 -94.459040 0.032883 BFGS: 22 14:52:55 -94.459094 0.034462 BFGS: 23 14:52:55 -94.459201 0.036490 BFGS: 24 14:52:55 -94.459456 0.038928 BFGS: 25 14:52:55 -94.460062 0.040642 BFGS: 26 14:52:55 -94.461225 0.037832 BFGS: 27 14:52:55 -94.462275 0.030460 BFGS: 28 14:52:55 -94.463205 0.019630 BFGS: 29 14:52:55 -94.463814 0.005634 BFGS: 30 14:52:55 -94.463896 0.001548 BFGS: 31 14:52:55 -94.463905 0.000237 BFGS: 32 14:52:55 -94.463906 0.000069 BFGS: 33 14:52:55 -94.463906 0.000018 BFGS: 34 14:52:55 -94.463906 0.000003 BFGS: 35 14:52:55 -94.463906 0.000001 BFGS: 36 14:52:56 -94.463906 0.000000 BFGS: 37 14:52:56 -94.463906 0.000000 Minimization converged after 37 steps. Maximum force component: 4.572144474344979e-09 eV/Angstrom Maximum stress component: 3.70447362100836e-11 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 2.49181584e-01] [5.00000000e-01 5.00000000e-01 7.49181584e-01] [7.39012250e-33 5.00000000e-01 4.99181584e-01] [5.00000000e-01 0.00000000e+00 9.99181584e-01] [5.00000000e-01 0.00000000e+00 5.00818416e-01] [0.00000000e+00 5.00000000e-01 8.18415934e-04] [5.00000000e-01 5.00000000e-01 2.50818416e-01] [0.00000000e+00 0.00000000e+00 7.50818416e-01] [0.00000000e+00 0.00000000e+00 4.16701827e-01] [5.00000000e-01 5.00000000e-01 9.16701827e-01] [0.00000000e+00 5.00000000e-01 6.66701827e-01] [5.00000000e-01 9.02271375e-33 1.66701827e-01] [5.00000000e-01 6.01514250e-33 3.33298173e-01] [2.75064723e-33 5.00000000e-01 8.33298173e-01] [5.00000000e-01 5.00000000e-01 8.32981731e-02] [7.11215886e-33 0.00000000e+00 5.83298173e-01] [0.00000000e+00 0.00000000e+00 8.33175389e-02] [5.00000000e-01 5.00000000e-01 5.83317539e-01] [0.00000000e+00 5.00000000e-01 3.33317539e-01] [5.00000000e-01 0.00000000e+00 8.33317539e-01] [5.00000000e-01 0.00000000e+00 6.66682461e-01] [0.00000000e+00 5.00000000e-01 1.66682461e-01] [5.00000000e-01 5.00000000e-01 4.16682461e-01] [0.00000000e+00 0.00000000e+00 9.16682461e-01]] cellpar = Cell([[4.0983074446931225, -2.971645476977492e-37, -7.881952883223323e-39], [-3.4880569409916748e-37, 4.0983074446931225, -6.367046539950878e-17], [4.112903439814778e-37, -3.8452554387534223e-16, 24.421172028945975]]) forces = [[-1.26288848e-32 5.91756882e-27 -3.75824099e-10] [-1.26288848e-32 5.91756882e-27 -3.75824099e-10] [ 1.26288848e-32 5.91757513e-27 -3.75824099e-10] [ 1.26288848e-32 5.91756250e-27 -3.75824099e-10] [-1.89433273e-32 -5.91755619e-27 3.75824099e-10] [-1.26288848e-32 -5.91756882e-27 3.75824099e-10] [-1.26288848e-32 -5.91758776e-27 3.75824099e-10] [-1.26288848e-32 -5.91757513e-27 3.75824099e-10] [-5.05155394e-32 1.81127897e-26 -1.15033794e-09] [-1.26288848e-32 1.81127834e-26 -1.15033794e-09] [-6.31444242e-32 1.81127519e-26 -1.15033794e-09] [-5.05155394e-32 1.81127708e-26 -1.15033794e-09] [ 3.78866545e-32 -1.81127329e-26 1.15033794e-09] [-1.26288848e-32 -1.81127771e-26 1.15033794e-09] [ 1.93734717e-47 -1.81128213e-26 1.15033794e-09] [-1.26288848e-32 -1.81126887e-26 1.15033794e-09] [-2.52577697e-32 -7.19910904e-26 4.57214447e-09] [-1.26288848e-32 -7.19910588e-26 4.57214447e-09] [ 7.70019912e-47 -7.19910462e-26 4.57214447e-09] [ 7.70019912e-47 -7.19910462e-26 4.57214447e-09] [-7.70019912e-47 7.19910841e-26 -4.57214447e-09] [-7.70019912e-47 7.19910462e-26 -4.57214447e-09] [ 3.78866545e-32 7.19911220e-26 -4.57214447e-09] [-2.52577697e-32 7.19911220e-26 -4.57214447e-09]] stress = [-1.06050658e-11 -1.06050658e-11 -3.70447362e-11 5.72405489e-26 -1.84731383e-34 2.85442059e-49] energy per atom = -3.9359960814883643 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0