element(s): ['Cu', 'Si'] AFLOW prototype label: A15B4_cI76_220_ae_c Parameter names: ['a', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.7137', '0.20577948', '0.16193009', '0.9609475', '0.11301793'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Si'] representative atom coordinates = [[0.375 0. 0.25 ] [0.66193009 0.4609475 0.61301793] [0.20577948 0.20577948 0.20577948]] spacegroup = 220 cell = [[9.7137, 0, 0], [0, 9.7137, 0], [0, 0, 9.7137]] ========================================= Step Time Energy fmax BFGS: 0 13:43:16 -1296.616686 7.2874 BFGS: 1 13:43:17 -1298.388885 7.1176 BFGS: 2 13:43:18 -1299.836882 6.9377 BFGS: 3 13:43:18 -1301.043706 6.7497 BFGS: 4 13:43:19 -1302.140880 6.5607 BFGS: 5 13:43:19 -1303.170689 6.3653 BFGS: 6 13:43:20 -1304.150493 6.1697 BFGS: 7 13:43:21 -1305.088867 5.9684 BFGS: 8 13:43:21 -1305.989727 5.7644 BFGS: 9 13:43:22 -1306.855602 5.5573 BFGS: 10 13:43:22 -1307.687342 5.3474 BFGS: 11 13:43:22 -1308.485735 5.1369 BFGS: 12 13:43:23 -1309.250938 4.9208 BFGS: 13 13:43:23 -1309.982503 4.7041 BFGS: 14 13:43:24 -1310.680533 4.4848 BFGS: 15 13:43:24 -1311.344709 4.2590 BFGS: 16 13:43:25 -1311.974236 4.0301 BFGS: 17 13:43:25 -1312.568607 3.7976 BFGS: 18 13:43:26 -1313.127319 3.5644 BFGS: 19 13:43:26 -1313.650394 3.3250 BFGS: 20 13:43:27 -1314.136616 3.0823 BFGS: 21 13:43:27 -1314.585748 2.8358 BFGS: 22 13:43:28 -1314.997095 2.5858 BFGS: 23 13:43:28 -1315.370460 2.3346 BFGS: 24 13:43:29 -1315.705096 2.0773 BFGS: 25 13:43:30 -1316.001401 1.8244 BFGS: 26 13:43:30 -1316.257971 1.5596 BFGS: 27 13:43:31 -1316.474207 1.2946 BFGS: 28 13:43:32 -1316.650284 1.0280 BFGS: 29 13:43:32 -1316.785199 0.7510 BFGS: 30 13:43:33 -1316.877687 0.4713 BFGS: 31 13:43:33 -1316.927225 0.1879 BFGS: 32 13:43:33 -1316.935282 0.1109 BFGS: 33 13:43:33 -1316.937271 0.0227 BFGS: 34 13:43:33 -1316.937377 0.0023 BFGS: 35 13:43:34 -1316.937378 0.0001 BFGS: 36 13:43:34 -1316.937378 0.0000 BFGS: 37 13:43:35 -1316.937378 0.0000 BFGS: 38 13:43:35 -1316.937378 0.0000 BFGS: 39 13:43:35 -1316.937378 0.0000 BFGS: 40 13:43:36 -1316.937378 0.0000 BFGS: 41 13:43:36 -1316.937378 0.0000 Minimization converged after 41 steps. Maximum force component: 4.898921315186697e-09 eV/Angstrom Maximum stress component: 1.2221974355244594e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.75000000e-01 7.00096907e-33 2.50000000e-01] [1.25000000e-01 0.00000000e+00 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 0.00000000e+00] [7.50000000e-01 1.25000000e-01 0.00000000e+00] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 3.75000000e-01] [0.00000000e+00 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [6.60474621e-01 4.59089816e-01 6.13711671e-01] [8.39525379e-01 5.40910184e-01 1.13711671e-01] [3.39525379e-01 9.59089816e-01 8.86288329e-01] [1.60474621e-01 4.09101837e-02 3.86288329e-01] [6.13711671e-01 6.60474621e-01 4.59089816e-01] [1.13711671e-01 8.39525379e-01 5.40910184e-01] [8.86288329e-01 3.39525379e-01 9.59089816e-01] [3.86288329e-01 1.60474621e-01 4.09101837e-02] [4.59089816e-01 6.13711671e-01 6.60474621e-01] [5.40910184e-01 1.13711671e-01 8.39525379e-01] [9.59089816e-01 8.86288329e-01 3.39525379e-01] [4.09101837e-02 3.86288329e-01 1.60474621e-01] [7.09089816e-01 9.10474621e-01 8.63711671e-01] [7.90910184e-01 8.95253790e-02 3.63711671e-01] [2.09089816e-01 5.89525379e-01 1.36288329e-01] [2.90910184e-01 4.10474621e-01 6.36288329e-01] [9.10474621e-01 8.63711671e-01 7.09089816e-01] [8.95253790e-02 3.63711671e-01 7.90910184e-01] [5.89525379e-01 1.36288329e-01 2.09089816e-01] [4.10474621e-01 6.36288329e-01 2.90910184e-01] [8.63711671e-01 7.09089816e-01 9.10474621e-01] [3.63711671e-01 7.90910184e-01 8.95253790e-02] [1.36288329e-01 2.09089816e-01 5.89525379e-01] [6.36288329e-01 2.90910184e-01 4.10474621e-01] [1.60474621e-01 9.59089816e-01 1.13711671e-01] [3.39525379e-01 4.09101837e-02 6.13711671e-01] [8.39525379e-01 4.59089816e-01 3.86288329e-01] [6.60474621e-01 5.40910184e-01 8.86288329e-01] [1.13711671e-01 1.60474621e-01 9.59089816e-01] [6.13711671e-01 3.39525379e-01 4.09101837e-02] [3.86288329e-01 8.39525379e-01 4.59089816e-01] [8.86288329e-01 6.60474621e-01 5.40910184e-01] [9.59089816e-01 1.13711671e-01 1.60474621e-01] [4.09101837e-02 6.13711671e-01 3.39525379e-01] [4.59089816e-01 3.86288329e-01 8.39525379e-01] [5.40910184e-01 8.86288329e-01 6.60474621e-01] [2.09089816e-01 4.10474621e-01 3.63711671e-01] [2.90910184e-01 5.89525379e-01 8.63711671e-01] [7.09089816e-01 8.95253790e-02 6.36288329e-01] [7.90910184e-01 9.10474621e-01 1.36288329e-01] [4.10474621e-01 3.63711671e-01 2.09089816e-01] [5.89525379e-01 8.63711671e-01 2.90910184e-01] [8.95253790e-02 6.36288329e-01 7.09089816e-01] [9.10474621e-01 1.36288329e-01 7.90910184e-01] [3.63711671e-01 2.09089816e-01 4.10474621e-01] [8.63711671e-01 2.90910184e-01 5.89525379e-01] [6.36288329e-01 7.09089816e-01 8.95253790e-02] [1.36288329e-01 7.90910184e-01 9.10474621e-01] [2.03498594e-01 2.03498594e-01 2.03498594e-01] [2.96501406e-01 7.96501406e-01 7.03498594e-01] [7.96501406e-01 7.03498594e-01 2.96501406e-01] [7.03498594e-01 2.96501406e-01 7.96501406e-01] [4.53498594e-01 4.53498594e-01 4.53498594e-01] [4.65014062e-02 5.46501406e-01 9.53498594e-01] [9.53498594e-01 4.65014062e-02 5.46501406e-01] [5.46501406e-01 9.53498594e-01 4.65014062e-02] [7.03498594e-01 7.03498594e-01 7.03498594e-01] [7.96501406e-01 2.96501406e-01 2.03498594e-01] [2.96501406e-01 2.03498594e-01 7.96501406e-01] [2.03498594e-01 7.96501406e-01 2.96501406e-01] [9.53498594e-01 9.53498594e-01 9.53498594e-01] [5.46501406e-01 4.65014062e-02 4.53498594e-01] [4.53498594e-01 5.46501406e-01 4.65014062e-02] [4.65014062e-02 4.53498594e-01 5.46501406e-01]] cellpar = Cell([[9.511401510783354, 1.80224581439042e-32, 1.2712947876240636e-33], [9.712748496688203e-33, 9.511401510783354, 1.666102446072426e-18], [-1.70655259789357e-33, 1.666102446072418e-18, 9.511401510783354]]) forces = [[ 6.25264400e-30 6.25264400e-30 -1.25052880e-29] [-1.32868685e-29 -1.12547592e-29 1.00042304e-29] [-2.00084608e-29 -1.50063456e-29 -2.62864617e-48] [ 1.50063456e-29 3.12632200e-30 1.00042304e-29] [ 5.00211520e-30 -5.00211520e-30 3.75158640e-30] [ 5.00211520e-30 -2.50105760e-30 -1.00042304e-29] [ 1.00042304e-29 -7.79626549e-30 -1.62568744e-29] [-9.37896601e-30 2.50105760e-29 2.50105760e-30] [ 5.00211520e-30 5.00211520e-30 1.30914734e-29] [-1.12547592e-29 5.31474740e-30 9.30978851e-49] [-5.62737960e-30 1.00042304e-29 1.16455495e-29] [ 2.50105760e-30 -1.12547592e-29 -3.50148064e-29] [ 4.89892132e-09 -1.65543212e-09 -2.76215930e-09] [-4.89892132e-09 1.65543212e-09 -2.76215930e-09] [-4.89892132e-09 -1.65543212e-09 2.76215930e-09] [ 4.89892132e-09 1.65543212e-09 2.76215930e-09] [-2.76215930e-09 4.89892132e-09 -1.65543212e-09] [-2.76215930e-09 -4.89892132e-09 1.65543212e-09] [ 2.76215930e-09 -4.89892132e-09 -1.65543212e-09] [ 2.76215930e-09 4.89892132e-09 1.65543212e-09] [-1.65543212e-09 -2.76215930e-09 4.89892132e-09] [ 1.65543212e-09 -2.76215930e-09 -4.89892132e-09] [-1.65543212e-09 2.76215930e-09 -4.89892132e-09] [ 1.65543212e-09 2.76215930e-09 4.89892132e-09] [-1.65543212e-09 4.89892132e-09 -2.76215930e-09] [ 1.65543212e-09 -4.89892132e-09 -2.76215930e-09] [-1.65543212e-09 -4.89892132e-09 2.76215930e-09] [ 1.65543212e-09 4.89892132e-09 2.76215930e-09] [ 4.89892132e-09 -2.76215930e-09 -1.65543212e-09] [-4.89892132e-09 -2.76215930e-09 1.65543212e-09] [-4.89892132e-09 2.76215930e-09 -1.65543212e-09] [ 4.89892132e-09 2.76215930e-09 1.65543212e-09] [-2.76215930e-09 -1.65543212e-09 4.89892132e-09] [-2.76215930e-09 1.65543212e-09 -4.89892132e-09] [ 2.76215930e-09 -1.65543212e-09 -4.89892132e-09] [ 2.76215930e-09 1.65543212e-09 4.89892132e-09] [ 4.89892132e-09 -1.65543212e-09 -2.76215930e-09] [-4.89892132e-09 1.65543212e-09 -2.76215930e-09] [-4.89892132e-09 -1.65543212e-09 2.76215930e-09] [ 4.89892132e-09 1.65543212e-09 2.76215930e-09] [-2.76215930e-09 4.89892132e-09 -1.65543212e-09] [-2.76215930e-09 -4.89892132e-09 1.65543212e-09] [ 2.76215930e-09 -4.89892132e-09 -1.65543212e-09] [ 2.76215930e-09 4.89892132e-09 1.65543212e-09] [-1.65543212e-09 -2.76215930e-09 4.89892132e-09] [ 1.65543212e-09 -2.76215930e-09 -4.89892132e-09] [-1.65543212e-09 2.76215930e-09 -4.89892132e-09] [ 1.65543212e-09 2.76215930e-09 4.89892132e-09] [-1.65543212e-09 4.89892132e-09 -2.76215930e-09] [ 1.65543212e-09 -4.89892132e-09 -2.76215930e-09] [-1.65543212e-09 -4.89892132e-09 2.76215930e-09] [ 1.65543212e-09 4.89892132e-09 2.76215930e-09] [ 4.89892132e-09 -2.76215930e-09 -1.65543212e-09] [-4.89892132e-09 -2.76215930e-09 1.65543212e-09] [-4.89892132e-09 2.76215930e-09 -1.65543212e-09] [ 4.89892132e-09 2.76215930e-09 1.65543212e-09] [-2.76215930e-09 -1.65543212e-09 4.89892132e-09] [-2.76215930e-09 1.65543212e-09 -4.89892132e-09] [ 2.76215930e-09 -1.65543212e-09 -4.89892132e-09] [ 2.76215930e-09 1.65543212e-09 4.89892132e-09] [-4.64827508e-09 -4.64827508e-09 -4.64827508e-09] [ 4.64827508e-09 4.64827508e-09 -4.64827508e-09] [ 4.64827508e-09 -4.64827508e-09 4.64827508e-09] [-4.64827508e-09 4.64827508e-09 4.64827508e-09] [-4.64827508e-09 -4.64827508e-09 -4.64827508e-09] [ 4.64827508e-09 4.64827508e-09 -4.64827508e-09] [-4.64827508e-09 4.64827508e-09 4.64827508e-09] [ 4.64827508e-09 -4.64827508e-09 4.64827508e-09] [-4.64827508e-09 -4.64827508e-09 -4.64827508e-09] [ 4.64827508e-09 4.64827508e-09 -4.64827508e-09] [ 4.64827508e-09 -4.64827508e-09 4.64827508e-09] [-4.64827508e-09 4.64827508e-09 4.64827508e-09] [-4.64827508e-09 -4.64827508e-09 -4.64827508e-09] [ 4.64827508e-09 4.64827508e-09 -4.64827508e-09] [-4.64827508e-09 4.64827508e-09 4.64827508e-09] [ 4.64827508e-09 -4.64827508e-09 4.64827508e-09]] stress = [-1.22219744e-10 -1.22219744e-10 -1.22219744e-10 -6.56933149e-28 4.77947391e-61 1.66419253e-59] energy per atom = -17.328123397066868 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0