element(s): ['Al', 'Li'] AFLOW prototype label: A2B3_hR5_166_c_ac Parameter names: ['a', 'c/a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4631793', '3.1571619', '0.19703494', '0.5976076'] model name: MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Li', 'Li'] representative atom coordinates = [[0. 0. 0.19703494] [0. 0. 0. ] [0. 0. 0.5976076 ]] spacegroup = 166 cell = [[4.4632, 0, 0], [-2.2316, 3.8652445821707, 0], [0, 0, 14.091]] ========================================= Step Time Energy fmax BFGS: 0 13:40:35 -27.555807 0.6183 BFGS: 1 13:40:35 -27.593550 0.6190 BFGS: 2 13:40:35 -27.796608 0.5420 BFGS: 3 13:40:35 -27.960881 0.4011 BFGS: 4 13:40:35 -28.083963 0.2934 BFGS: 5 13:40:35 -28.184559 0.2551 BFGS: 6 13:40:35 -28.282190 0.2669 BFGS: 7 13:40:35 -28.385923 0.2906 BFGS: 8 13:40:35 -28.495183 0.3119 BFGS: 9 13:40:35 -28.609938 0.3442 BFGS: 10 13:40:35 -28.733069 0.3934 BFGS: 11 13:40:35 -28.868473 0.4562 BFGS: 12 13:40:35 -29.019555 0.5186 BFGS: 13 13:40:35 -29.189259 0.5629 BFGS: 14 13:40:35 -29.385690 0.6042 BFGS: 15 13:40:35 -29.673820 0.7414 BFGS: 16 13:40:35 -30.065950 0.8326 BFGS: 17 13:40:35 -30.524895 0.8991 BFGS: 18 13:40:35 -30.987678 0.9314 BFGS: 19 13:40:35 -31.431360 0.9212 BFGS: 20 13:40:35 -31.827942 0.8276 BFGS: 21 13:40:35 -32.170379 0.7154 BFGS: 22 13:40:35 -32.456802 0.5923 BFGS: 23 13:40:35 -32.690218 0.4652 BFGS: 24 13:40:35 -32.876420 0.4741 BFGS: 25 13:40:35 -33.029865 0.5096 BFGS: 26 13:40:35 -33.137731 0.5708 BFGS: 27 13:40:35 -33.211209 0.6538 BFGS: 28 13:40:35 -33.255071 0.7631 BFGS: 29 13:40:35 -33.281067 0.8177 BFGS: 30 13:40:35 -33.325382 0.8718 BFGS: 31 13:40:35 -33.370961 0.9011 BFGS: 32 13:40:36 -33.416781 0.9119 BFGS: 33 13:40:36 -33.462111 0.9098 BFGS: 34 13:40:36 -33.506728 0.8989 BFGS: 35 13:40:36 -33.550623 0.8819 BFGS: 36 13:40:36 -33.593801 0.8604 BFGS: 37 13:40:36 -33.636219 0.8356 BFGS: 38 13:40:36 -33.677783 0.8083 BFGS: 39 13:40:36 -33.718363 0.7792 BFGS: 40 13:40:36 -33.757818 0.7488 BFGS: 41 13:40:36 -33.796004 0.7173 BFGS: 42 13:40:36 -33.832788 0.6853 BFGS: 43 13:40:36 -33.868053 0.6528 BFGS: 44 13:40:36 -33.901705 0.6201 BFGS: 45 13:40:36 -33.933667 0.5874 BFGS: 46 13:40:36 -33.963883 0.5549 BFGS: 47 13:40:36 -33.992315 0.5225 BFGS: 48 13:40:36 -34.018938 0.4905 BFGS: 49 13:40:36 -34.043743 0.4589 BFGS: 50 13:40:36 -34.066728 0.4276 BFGS: 51 13:40:36 -34.087901 0.3969 BFGS: 52 13:40:36 -34.107279 0.3666 BFGS: 53 13:40:36 -34.124881 0.3368 BFGS: 54 13:40:36 -34.140733 0.3076 BFGS: 55 13:40:36 -34.154863 0.2789 BFGS: 56 13:40:36 -34.167306 0.2508 BFGS: 57 13:40:36 -34.178095 0.2232 BFGS: 58 13:40:36 -34.187271 0.1962 BFGS: 59 13:40:36 -34.194876 0.1697 BFGS: 60 13:40:36 -34.200957 0.1439 BFGS: 61 13:40:36 -34.205569 0.1186 BFGS: 62 13:40:36 -34.208780 0.0940 BFGS: 63 13:40:36 -34.210691 0.0714 BFGS: 64 13:40:36 -34.211489 0.0766 BFGS: 65 13:40:36 -34.211827 0.0775 BFGS: 66 13:40:36 -34.213740 0.0785 BFGS: 67 13:40:36 -34.216415 0.0764 BFGS: 68 13:40:36 -34.220150 0.0708 BFGS: 69 13:40:36 -34.225085 0.0603 BFGS: 70 13:40:36 -34.230520 0.0448 BFGS: 71 13:40:36 -34.234519 0.0289 BFGS: 72 13:40:36 -34.237216 0.0195 BFGS: 73 13:40:36 -34.238393 0.0150 BFGS: 74 13:40:36 -34.238546 0.0105 BFGS: 75 13:40:36 -34.238620 0.0062 BFGS: 76 13:40:36 -34.238635 0.0038 BFGS: 77 13:40:36 -34.238646 0.0009 BFGS: 78 13:40:36 -34.238647 0.0002 BFGS: 79 13:40:36 -34.238647 0.0001 BFGS: 80 13:40:36 -34.238647 0.0000 BFGS: 81 13:40:36 -34.238647 0.0000 BFGS: 82 13:40:36 -34.238647 0.0000 BFGS: 83 13:40:36 -34.238647 0.0000 BFGS: 84 13:40:36 -34.238647 0.0000 Minimization converged after 84 steps. Maximum force component: 5.549966017720051e-10 eV/Angstrom Maximum stress component: 3.437701244070844e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[0.00000000e+00 0.00000000e+00 1.54623012e-01] [4.61274974e-17 9.22549949e-17 8.45376988e-01] [6.66666667e-01 3.33333333e-01 4.87956345e-01] [6.66666667e-01 3.33333333e-01 1.78710321e-01] [3.33333333e-01 6.66666667e-01 8.21289679e-01] [3.33333333e-01 6.66666667e-01 5.12043655e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.62507925e-17 6.86608780e-17 7.01442362e-01] [2.69716763e-17 1.61124948e-16 2.98557638e-01] [6.66666667e-01 3.33333333e-01 3.47756949e-02] [6.66666667e-01 3.33333333e-01 6.31890972e-01] [3.33333333e-01 6.66666667e-01 3.68109028e-01] [3.33333333e-01 6.66666667e-01 9.65224305e-01]] cellpar = Cell([[4.836331793981455, -1.643798230506781e-17, -8.513113656199716e-18], [-2.4181658969907276, 4.188386194718308, -6.903885780658086e-18], [-2.0472020086867776e-17, -5.077451036043842e-16, 16.08844100309659]]) forces = [[-2.68616117e-28 -6.66383427e-27 2.11150642e-10] [ 2.68622740e-28 6.66389163e-27 -2.11150642e-10] [-2.68645923e-28 -6.66384574e-27 2.11150642e-10] [ 2.68655858e-28 6.66388016e-27 -2.11150642e-10] [-2.68629364e-28 -6.66383427e-27 2.11150642e-10] [ 2.68649235e-28 6.66390310e-27 -2.11150642e-10] [-6.62359909e-32 2.29448203e-32 5.54522188e-50] [ 6.62359909e-32 -2.29448203e-32 -5.54522188e-50] [-6.62359909e-32 2.29448203e-32 5.54522188e-50] [ 7.06188706e-28 1.75155284e-26 -5.54996602e-10] [-7.06162211e-28 -1.75154825e-26 5.54996602e-10] [ 7.06195329e-28 1.75155284e-26 -5.54996602e-10] [-7.06201953e-28 -1.75154825e-26 5.54996602e-10] [ 7.06205265e-28 1.75155169e-26 -5.54996602e-10] [-7.06173802e-28 -1.75154739e-26 5.54996602e-10]] stress = [ 1.00258935e-11 1.00258935e-11 -3.43770124e-11 -3.43919165e-28 -2.44768335e-28 5.76568645e-27] energy per atom = -2.282576488539074 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0