element(s): ['Al', 'Au'] AFLOW prototype label: AB2_oP12_62_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.8254', '0.47604536', '1.3256219', '0.86916363', '0.77658635', '0.35146542', '0.42268694', '0.91104227', '0.38585797'] model name: Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Au', 'Au'] representative atom coordinates = [[0.86916363 0.25 0.77658635] [0.35146542 0.25 0.42268694] [0.91104227 0.25 0.38585797]] spacegroup = 62 cell = [[6.8254, 0, 0], [0, 3.2492, 0], [0, 0, 9.0479]] ========================================= Step Time Energy fmax BFGS: 0 13:36:49 -47.325268 0.1822 BFGS: 1 13:36:49 -47.327908 0.1643 BFGS: 2 13:36:49 -47.351397 0.1543 BFGS: 3 13:36:49 -47.356914 0.1687 BFGS: 4 13:36:49 -47.364796 0.1549 BFGS: 5 13:36:49 -47.376171 0.1636 BFGS: 6 13:36:49 -47.384420 0.1806 BFGS: 7 13:36:49 -47.389625 0.1875 BFGS: 8 13:36:49 -47.393068 0.1820 BFGS: 9 13:36:49 -47.398798 0.1666 BFGS: 10 13:36:49 -47.405726 0.1398 BFGS: 11 13:36:49 -47.411564 0.1186 BFGS: 12 13:36:49 -47.415743 0.1462 BFGS: 13 13:36:49 -47.420680 0.1641 BFGS: 14 13:36:49 -47.427352 0.1584 BFGS: 15 13:36:49 -47.434437 0.1340 BFGS: 16 13:36:49 -47.440168 0.1281 BFGS: 17 13:36:49 -47.443278 0.1399 BFGS: 18 13:36:49 -47.447108 0.1553 BFGS: 19 13:36:49 -47.453239 0.1562 BFGS: 20 13:36:49 -47.459953 0.1170 BFGS: 21 13:36:49 -47.465082 0.1303 BFGS: 22 13:36:49 -47.467707 0.1271 BFGS: 23 13:36:49 -47.470856 0.1054 BFGS: 24 13:36:49 -47.474478 0.0965 BFGS: 25 13:36:49 -47.477791 0.0701 BFGS: 26 13:36:49 -47.479312 0.0592 BFGS: 27 13:36:49 -47.479795 0.0562 BFGS: 28 13:36:49 -47.480007 0.0529 BFGS: 29 13:36:50 -47.480569 0.0425 BFGS: 30 13:36:50 -47.481648 0.0564 BFGS: 31 13:36:50 -47.483808 0.0766 BFGS: 32 13:36:50 -47.486448 0.1296 BFGS: 33 13:36:50 -47.488425 0.1492 BFGS: 34 13:36:50 -47.490324 0.1685 BFGS: 35 13:36:50 -47.491726 0.1710 BFGS: 36 13:36:50 -47.496203 0.1549 BFGS: 37 13:36:50 -47.499900 0.1402 BFGS: 38 13:36:50 -47.503570 0.1233 BFGS: 39 13:36:50 -47.507532 0.1158 BFGS: 40 13:36:50 -47.511686 0.0980 BFGS: 41 13:36:50 -47.514981 0.0756 BFGS: 42 13:36:50 -47.517539 0.0298 BFGS: 43 13:36:50 -47.517984 0.0192 BFGS: 44 13:36:50 -47.518055 0.0103 BFGS: 45 13:36:50 -47.518096 0.0111 BFGS: 46 13:36:50 -47.518146 0.0119 BFGS: 47 13:36:50 -47.518169 0.0113 BFGS: 48 13:36:50 -47.518256 0.0113 BFGS: 49 13:36:50 -47.518337 0.0105 BFGS: 50 13:36:50 -47.518563 0.0140 BFGS: 51 13:36:50 -47.518789 0.0117 BFGS: 52 13:36:50 -47.518897 0.0047 BFGS: 53 13:36:50 -47.518914 0.0011 BFGS: 54 13:36:50 -47.518915 0.0002 BFGS: 55 13:36:50 -47.518915 0.0000 BFGS: 56 13:36:50 -47.518915 0.0000 BFGS: 57 13:36:50 -47.518915 0.0000 BFGS: 58 13:36:50 -47.518915 0.0000 BFGS: 59 13:36:50 -47.518915 0.0000 BFGS: 60 13:36:50 -47.518915 0.0000 BFGS: 61 13:36:50 -47.518915 0.0000 Minimization converged after 61 steps. Maximum force component: 3.6940264304483744e-09 eV/Angstrom Maximum stress component: 4.9373090920795996e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au'] basis = [[0.87977841 0.25 0.78487579] [0.62022159 0.75 0.28487579] [0.12022159 0.75 0.21512421] [0.37977841 0.25 0.71512421] [0.3436199 0.25 0.41352083] [0.1563801 0.75 0.91352083] [0.6563801 0.75 0.58647917] [0.8436199 0.25 0.08647917] [0.90202564 0.25 0.3893625 ] [0.59797436 0.75 0.8893625 ] [0.09797436 0.75 0.6106375 ] [0.40202564 0.25 0.1106375 ]] cellpar = Cell([[7.105671687670174, 3.4821499481062165e-36, 0.0], [-2.6198200848399234e-36, 3.0128452970550192, 0.0], [0.0, 0.0, 9.31996541014293]]) forces = [[-8.27494293e-10 -4.05515388e-46 1.89281645e-09] [ 8.27494293e-10 4.05515388e-46 1.89281645e-09] [ 8.27494293e-10 7.42723709e-32 -1.89281645e-09] [-8.27494293e-10 -7.42723709e-32 -1.89281645e-09] [ 2.55024710e-09 1.24975417e-45 -1.08652590e-09] [-2.55024710e-09 7.42723709e-32 -1.08652590e-09] [-2.55024710e-09 -1.24975417e-45 1.08652590e-09] [ 2.55024710e-09 -7.42723709e-32 1.08652590e-09] [-2.17677828e-09 -1.06673496e-45 -3.69402643e-09] [ 2.17677828e-09 7.42723709e-32 -3.69402643e-09] [ 2.17677828e-09 1.06673496e-45 3.69402643e-09] [-2.17677828e-09 -7.42723709e-32 3.69402643e-09]] stress = [3.24388156e-11 1.36743949e-12 4.93730909e-11 0.00000000e+00 0.00000000e+00 2.87878012e-34] energy per atom = -3.959909623729595 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0