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 22:32:49 -27.555807 0.618305 BFGS: 1 22:32:49 -27.593550 0.619017 BFGS: 2 22:32:49 -27.796608 0.541986 BFGS: 3 22:32:49 -27.960881 0.401090 BFGS: 4 22:32:50 -28.083963 0.293402 BFGS: 5 22:32:50 -28.184559 0.255108 BFGS: 6 22:32:50 -28.282190 0.266888 BFGS: 7 22:32:50 -28.385923 0.290609 BFGS: 8 22:32:50 -28.495183 0.311918 BFGS: 9 22:32:50 -28.609938 0.344240 BFGS: 10 22:32:50 -28.733069 0.393416 BFGS: 11 22:32:51 -28.868473 0.456180 BFGS: 12 22:32:51 -29.019555 0.518557 BFGS: 13 22:32:51 -29.189259 0.562864 BFGS: 14 22:32:51 -29.385690 0.604185 BFGS: 15 22:32:51 -29.673820 0.741375 BFGS: 16 22:32:51 -30.065950 0.832577 BFGS: 17 22:32:52 -30.524895 0.899083 BFGS: 18 22:32:52 -30.987678 0.931426 BFGS: 19 22:32:52 -31.431360 0.921165 BFGS: 20 22:32:52 -31.827942 0.827648 BFGS: 21 22:32:52 -32.170379 0.715431 BFGS: 22 22:32:52 -32.456802 0.592329 BFGS: 23 22:32:53 -32.690218 0.465242 BFGS: 24 22:32:53 -32.876420 0.474139 BFGS: 25 22:32:53 -33.029865 0.509598 BFGS: 26 22:32:53 -33.137731 0.570797 BFGS: 27 22:32:53 -33.211209 0.653819 BFGS: 28 22:32:54 -33.255071 0.763138 BFGS: 29 22:32:54 -33.281067 0.817720 BFGS: 30 22:32:54 -33.325382 0.871803 BFGS: 31 22:32:54 -33.370961 0.901133 BFGS: 32 22:32:54 -33.416781 0.911935 BFGS: 33 22:32:54 -33.462111 0.909841 BFGS: 34 22:32:55 -33.506728 0.898935 BFGS: 35 22:32:55 -33.550623 0.881877 BFGS: 36 22:32:55 -33.593801 0.860380 BFGS: 37 22:32:55 -33.636219 0.835594 BFGS: 38 22:32:55 -33.677783 0.808340 BFGS: 39 22:32:56 -33.718363 0.779238 BFGS: 40 22:32:56 -33.757818 0.748775 BFGS: 41 22:32:56 -33.796004 0.717342 BFGS: 42 22:32:56 -33.832788 0.685258 BFGS: 43 22:32:56 -33.868053 0.652780 BFGS: 44 22:32:56 -33.901705 0.620118 BFGS: 45 22:32:57 -33.933667 0.587439 BFGS: 46 22:32:57 -33.963883 0.554878 BFGS: 47 22:32:57 -33.992315 0.522541 BFGS: 48 22:32:57 -34.018938 0.490512 BFGS: 49 22:32:58 -34.043743 0.458856 BFGS: 50 22:32:58 -34.066728 0.427623 BFGS: 51 22:32:58 -34.087901 0.396852 BFGS: 52 22:32:58 -34.107279 0.366574 BFGS: 53 22:32:58 -34.124881 0.336810 BFGS: 54 22:32:58 -34.140733 0.307577 BFGS: 55 22:32:59 -34.154863 0.278889 BFGS: 56 22:32:59 -34.167306 0.250755 BFGS: 57 22:32:59 -34.178095 0.223182 BFGS: 58 22:32:59 -34.187271 0.196176 BFGS: 59 22:32:59 -34.194876 0.169745 BFGS: 60 22:33:00 -34.200957 0.143896 BFGS: 61 22:33:00 -34.205569 0.118639 BFGS: 62 22:33:00 -34.208780 0.093997 BFGS: 63 22:33:00 -34.210691 0.071423 BFGS: 64 22:33:00 -34.211489 0.076618 BFGS: 65 22:33:01 -34.211827 0.077462 BFGS: 66 22:33:01 -34.213740 0.078476 BFGS: 67 22:33:01 -34.216415 0.076447 BFGS: 68 22:33:01 -34.220150 0.070766 BFGS: 69 22:33:02 -34.225085 0.060327 BFGS: 70 22:33:02 -34.230520 0.044795 BFGS: 71 22:33:02 -34.234519 0.028933 BFGS: 72 22:33:02 -34.237216 0.019483 BFGS: 73 22:33:02 -34.238393 0.014955 BFGS: 74 22:33:03 -34.238546 0.010550 BFGS: 75 22:33:03 -34.238620 0.006234 BFGS: 76 22:33:03 -34.238635 0.003804 BFGS: 77 22:33:03 -34.238646 0.000899 BFGS: 78 22:33:03 -34.238647 0.000154 BFGS: 79 22:33:04 -34.238647 0.000068 BFGS: 80 22:33:04 -34.238647 0.000011 BFGS: 81 22:33:04 -34.238647 0.000002 BFGS: 82 22:33:04 -34.238647 0.000000 BFGS: 83 22:33:04 -34.238647 0.000000 BFGS: 84 22:33:05 -34.238647 0.000000 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