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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 17:09:47 -311.043032 12.073596 BFGS: 1 17:09:47 -312.842355 11.900575 BFGS: 2 17:09:48 -314.625876 11.725885 BFGS: 3 17:09:48 -316.415452 11.544432 BFGS: 4 17:09:48 -318.217807 11.352574 BFGS: 5 17:09:49 -320.030844 11.150659 BFGS: 6 17:09:49 -321.856800 10.937637 BFGS: 7 17:09:49 -323.697488 10.712497 BFGS: 8 17:09:50 -325.554139 10.474213 BFGS: 9 17:09:50 -327.427124 10.221742 BFGS: 10 17:09:50 -329.315991 9.975070 BFGS: 11 17:09:51 -331.218963 9.710871 BFGS: 12 17:09:52 -333.132422 9.409409 BFGS: 13 17:09:52 -335.049772 9.093300 BFGS: 14 17:09:52 -336.964146 8.767607 BFGS: 15 17:09:53 -338.863642 8.410578 BFGS: 16 17:09:53 -340.735810 8.030624 BFGS: 17 17:09:53 -342.567937 7.616292 BFGS: 18 17:09:53 -344.333903 7.172556 BFGS: 19 17:09:53 -346.009758 6.696199 BFGS: 20 17:09:54 -347.570420 6.207175 BFGS: 21 17:09:54 -348.984240 5.660419 BFGS: 22 17:09:54 -350.228097 5.076689 BFGS: 23 17:09:54 -351.280284 4.459520 BFGS: 24 17:09:55 -352.126881 3.812339 BFGS: 25 17:09:55 -352.765842 3.148879 BFGS: 26 17:09:55 -353.211338 2.486252 BFGS: 27 17:09:55 -353.497347 1.847362 BFGS: 28 17:09:56 -353.677549 1.658304 BFGS: 29 17:09:56 -353.814381 2.073940 BFGS: 30 17:09:56 -353.940153 2.298096 BFGS: 31 17:09:56 -354.057359 2.381938 BFGS: 32 17:09:57 -354.171109 2.381709 BFGS: 33 17:09:57 -354.280460 2.325274 BFGS: 34 17:09:57 -354.383359 2.227742 BFGS: 35 17:09:57 -354.477661 2.110825 BFGS: 36 17:09:57 -354.561755 1.962005 BFGS: 37 17:09:58 -354.634589 1.795090 BFGS: 38 17:09:58 -354.695608 1.613009 BFGS: 39 17:09:58 -354.744734 1.419636 BFGS: 40 17:09:59 -354.782599 1.215325 BFGS: 41 17:09:59 -354.810448 1.004527 BFGS: 42 17:09:59 -354.830734 0.785315 BFGS: 43 17:09:59 -354.847156 0.677716 BFGS: 44 17:09:59 -354.864518 0.636167 BFGS: 45 17:10:00 -354.886140 0.681081 BFGS: 46 17:10:00 -354.913977 0.656906 BFGS: 47 17:10:00 -354.946022 0.529508 BFGS: 48 17:10:01 -354.973497 0.213885 BFGS: 49 17:10:01 -354.977303 0.113802 BFGS: 50 17:10:01 -354.978307 0.026484 BFGS: 51 17:10:02 -354.978380 0.005120 BFGS: 52 17:10:02 -354.978382 0.003697 BFGS: 53 17:10:02 -354.978383 0.000725 BFGS: 54 17:10:02 -354.978383 0.000388 BFGS: 55 17:10:02 -354.978383 0.000058 BFGS: 56 17:10:03 -354.978383 0.000010 BFGS: 57 17:10:03 -354.978383 0.000000 BFGS: 58 17:10:04 -354.978383 0.000000 Minimization converged after 58 steps. Maximum force component: 9.586580240907081e-10 eV/Angstrom Maximum stress component: 7.02274344576299e-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 = [[6.11791367e-33 0.00000000e+00 2.49970510e-01] [5.00000000e-01 5.00000000e-01 7.49970510e-01] [0.00000000e+00 5.00000000e-01 4.99970510e-01] [5.00000000e-01 0.00000000e+00 9.99970510e-01] [5.00000000e-01 1.66030868e-32 5.00029490e-01] [2.66742091e-32 5.00000000e-01 2.94902878e-05] [5.00000000e-01 5.00000000e-01 2.50029490e-01] [1.63190843e-32 0.00000000e+00 7.50029490e-01] [4.50188521e-32 0.00000000e+00 4.37847455e-01] [5.00000000e-01 5.00000000e-01 9.37847455e-01] [1.09364887e-32 5.00000000e-01 6.87847455e-01] [5.00000000e-01 2.24141672e-32 1.87847455e-01] [5.00000000e-01 6.64123473e-33 3.12152545e-01] [2.12025326e-32 5.00000000e-01 8.12152545e-01] [5.00000000e-01 5.00000000e-01 6.21525450e-02] [5.75683929e-33 0.00000000e+00 5.62152545e-01] [0.00000000e+00 0.00000000e+00 8.00535495e-02] [5.00000000e-01 5.00000000e-01 5.80053550e-01] [0.00000000e+00 5.00000000e-01 3.30053550e-01] [5.00000000e-01 0.00000000e+00 8.30053550e-01] [5.00000000e-01 0.00000000e+00 6.69946450e-01] [0.00000000e+00 5.00000000e-01 1.69946450e-01] [5.00000000e-01 5.00000000e-01 4.19946450e-01] [1.74481295e-32 0.00000000e+00 9.19946450e-01]] cellpar = Cell([[3.7119457909985245, 1.7575185655984708e-36, -6.881498578763619e-38], [-1.271877614895901e-37, 3.711945790998527, 1.9730612641103756e-17], [-8.210981175283391e-37, 1.391250014905268e-16, 24.455145788981]]) forces = [[ 1.83013057e-31 -4.06758739e-27 -7.15121969e-10] [-3.66026115e-31 -4.06960053e-27 -7.15121969e-10] [-1.83013057e-31 -4.06822793e-27 -7.15121969e-10] [-3.66026115e-31 -4.06822793e-27 -7.15121969e-10] [-3.66026115e-31 4.06877697e-27 7.15121969e-10] [-7.14894755e-32 4.06831944e-27 7.15121969e-10] [ 3.66026115e-31 4.06877697e-27 7.15121969e-10] [ 5.49039172e-31 4.06831944e-27 7.15121969e-10] [ 3.66026115e-31 5.45415887e-27 9.58658024e-10] [-3.66026115e-31 5.45342681e-27 9.58658024e-10] [ 7.32052229e-31 5.45141367e-27 9.58658024e-10] [ 1.28109140e-30 5.45319805e-27 9.58658024e-10] [ 1.09807834e-30 -5.45662954e-27 -9.58658024e-10] [ 7.32052229e-31 -5.45260326e-27 -9.58658024e-10] [ 1.46410446e-30 -5.45187120e-27 -9.58658024e-10] [ 7.32052229e-31 -5.45374709e-27 -9.58658024e-10] [-1.17335359e-47 1.98755466e-27 3.49465339e-10] [-1.17335359e-47 1.98938479e-27 3.49465339e-10] [-1.17335359e-47 1.98856123e-27 3.49465339e-10] [ 3.66026115e-31 1.98695987e-27 3.49465339e-10] [ 7.32052229e-31 -1.98865274e-27 -3.49465339e-10] [ 1.83013057e-31 -1.98723439e-27 -3.49465339e-10] [-1.46410446e-30 -1.98883575e-27 -3.49465339e-10] [-5.49039172e-31 -1.99066588e-27 -3.49465339e-10]] stress = [ 1.04140345e-11 1.04140345e-11 7.02274345e-11 -1.46480201e-25 -1.01995868e-46 2.12546383e-61] energy per atom = -14.790765973715777 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0