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 15:31:39 -47.325268 0.182192 BFGS: 1 15:31:39 -47.327908 0.164337 BFGS: 2 15:31:39 -47.351397 0.154259 BFGS: 3 15:31:39 -47.356914 0.168680 BFGS: 4 15:31:39 -47.364796 0.154914 BFGS: 5 15:31:39 -47.376171 0.163551 BFGS: 6 15:31:39 -47.384420 0.180620 BFGS: 7 15:31:39 -47.389625 0.187451 BFGS: 8 15:31:39 -47.393068 0.182012 BFGS: 9 15:31:39 -47.398798 0.166589 BFGS: 10 15:31:39 -47.405726 0.139846 BFGS: 11 15:31:39 -47.411564 0.118609 BFGS: 12 15:31:39 -47.415743 0.146246 BFGS: 13 15:31:39 -47.420680 0.164109 BFGS: 14 15:31:39 -47.427352 0.158420 BFGS: 15 15:31:39 -47.434437 0.134000 BFGS: 16 15:31:39 -47.440168 0.128061 BFGS: 17 15:31:39 -47.443278 0.139862 BFGS: 18 15:31:39 -47.447108 0.155313 BFGS: 19 15:31:39 -47.453239 0.156244 BFGS: 20 15:31:39 -47.459953 0.117045 BFGS: 21 15:31:39 -47.465082 0.130260 BFGS: 22 15:31:39 -47.467707 0.127083 BFGS: 23 15:31:39 -47.470856 0.105426 BFGS: 24 15:31:39 -47.474478 0.096542 BFGS: 25 15:31:39 -47.477791 0.070101 BFGS: 26 15:31:39 -47.479312 0.059175 BFGS: 27 15:31:39 -47.479795 0.056205 BFGS: 28 15:31:39 -47.480007 0.052948 BFGS: 29 15:31:39 -47.480569 0.042463 BFGS: 30 15:31:39 -47.481648 0.056398 BFGS: 31 15:31:39 -47.483808 0.076607 BFGS: 32 15:31:39 -47.486448 0.129550 BFGS: 33 15:31:39 -47.488425 0.149244 BFGS: 34 15:31:39 -47.490324 0.168501 BFGS: 35 15:31:39 -47.491726 0.171011 BFGS: 36 15:31:39 -47.496203 0.154896 BFGS: 37 15:31:39 -47.499900 0.140213 BFGS: 38 15:31:39 -47.503570 0.123315 BFGS: 39 15:31:40 -47.507532 0.115791 BFGS: 40 15:31:40 -47.511686 0.097953 BFGS: 41 15:31:40 -47.514981 0.075619 BFGS: 42 15:31:40 -47.517539 0.029808 BFGS: 43 15:31:40 -47.517984 0.019176 BFGS: 44 15:31:40 -47.518055 0.010276 BFGS: 45 15:31:40 -47.518096 0.011103 BFGS: 46 15:31:40 -47.518146 0.011934 BFGS: 47 15:31:40 -47.518169 0.011258 BFGS: 48 15:31:40 -47.518256 0.011277 BFGS: 49 15:31:40 -47.518337 0.010455 BFGS: 50 15:31:40 -47.518563 0.013966 BFGS: 51 15:31:40 -47.518789 0.011676 BFGS: 52 15:31:40 -47.518897 0.004731 BFGS: 53 15:31:40 -47.518914 0.001111 BFGS: 54 15:31:40 -47.518915 0.000152 BFGS: 55 15:31:40 -47.518915 0.000046 BFGS: 56 15:31:40 -47.518915 0.000009 BFGS: 57 15:31:40 -47.518915 0.000003 BFGS: 58 15:31:40 -47.518915 0.000000 BFGS: 59 15:31:40 -47.518915 0.000000 BFGS: 60 15:31:40 -47.518915 0.000000 BFGS: 61 15:31:40 -47.518915 0.000000 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