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 16:29:31 -1296.616686 7.2874 BFGS: 1 16:29:31 -1298.388885 7.1176 BFGS: 2 16:29:32 -1299.836882 6.9377 BFGS: 3 16:29:32 -1301.043706 6.7497 BFGS: 4 16:29:32 -1302.140880 6.5607 BFGS: 5 16:29:32 -1303.170689 6.3653 BFGS: 6 16:29:32 -1304.150493 6.1697 BFGS: 7 16:29:33 -1305.088867 5.9684 BFGS: 8 16:29:33 -1305.989727 5.7644 BFGS: 9 16:29:33 -1306.855602 5.5573 BFGS: 10 16:29:33 -1307.687342 5.3474 BFGS: 11 16:29:33 -1308.485735 5.1369 BFGS: 12 16:29:33 -1309.250938 4.9208 BFGS: 13 16:29:34 -1309.982503 4.7041 BFGS: 14 16:29:34 -1310.680533 4.4848 BFGS: 15 16:29:34 -1311.344709 4.2590 BFGS: 16 16:29:35 -1311.974236 4.0301 BFGS: 17 16:29:35 -1312.568607 3.7976 BFGS: 18 16:29:36 -1313.127319 3.5644 BFGS: 19 16:29:36 -1313.650394 3.3250 BFGS: 20 16:29:37 -1314.136616 3.0823 BFGS: 21 16:29:37 -1314.585748 2.8358 BFGS: 22 16:29:38 -1314.997095 2.5858 BFGS: 23 16:29:38 -1315.370460 2.3346 BFGS: 24 16:29:39 -1315.705096 2.0773 BFGS: 25 16:29:40 -1316.001401 1.8244 BFGS: 26 16:29:40 -1316.257971 1.5596 BFGS: 27 16:29:41 -1316.474207 1.2946 BFGS: 28 16:29:41 -1316.650284 1.0280 BFGS: 29 16:29:42 -1316.785199 0.7510 BFGS: 30 16:29:42 -1316.877687 0.4713 BFGS: 31 16:29:43 -1316.927225 0.1879 BFGS: 32 16:29:43 -1316.935282 0.1109 BFGS: 33 16:29:44 -1316.937271 0.0227 BFGS: 34 16:29:44 -1316.937377 0.0023 BFGS: 35 16:29:45 -1316.937378 0.0001 BFGS: 36 16:29:45 -1316.937378 0.0000 BFGS: 37 16:29:46 -1316.937378 0.0000 BFGS: 38 16:29:46 -1316.937378 0.0000 BFGS: 39 16:29:47 -1316.937378 0.0000 BFGS: 40 16:29:47 -1316.937378 0.0000 BFGS: 41 16:29:48 -1316.937378 0.0000 Minimization converged after 41 steps. Maximum force component: 4.898908861578911e-09 eV/Angstrom Maximum stress component: 1.2221961168804085e-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 1.17087791e-32 2.50000000e-01] [1.25000000e-01 8.48418233e-33 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 8.21335670e-33] [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] [4.08658260e-33 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, -1.9756806442641632e-32, 4.077618646359512e-35], [3.023545399654475e-33, 9.511401510783354, 1.4027027143859841e-18], [-1.5805043420151006e-34, 1.4027027143859838e-18, 9.511401510783354]]) forces = [[-3.75158640e-30 -1.61370028e-49 -1.09421270e-30] [-6.25264400e-30 1.97837564e-31 -1.03168626e-29] [-1.00042304e-29 2.50105760e-30 -1.25052880e-30] [-6.25264400e-30 3.75158640e-30 -1.25052880e-30] [ 5.31474740e-30 -1.50063456e-29 2.89184785e-30] [-5.31474740e-30 -1.38317167e-49 -9.37896601e-31] [-2.50105760e-30 -5.00211520e-30 -1.25052880e-30] [ 7.50317281e-30 -1.50063456e-29 1.25052880e-30] [ 2.50105760e-30 -1.87579320e-30 3.00126912e-29] [-2.50105760e-30 -5.62737960e-30 -2.50105760e-30] [ 3.43895420e-30 -6.87790841e-30 -4.37685080e-30] [ 1.56316100e-30 -1.56316100e-30 1.25052880e-30] [ 4.89890886e-09 -1.65532750e-09 -2.76210334e-09] [-4.89890886e-09 1.65532750e-09 -2.76210334e-09] [-4.89890886e-09 -1.65532750e-09 2.76210334e-09] [ 4.89890886e-09 1.65532750e-09 2.76210334e-09] [-2.76210334e-09 4.89890886e-09 -1.65532750e-09] [-2.76210334e-09 -4.89890886e-09 1.65532750e-09] [ 2.76210334e-09 -4.89890886e-09 -1.65532750e-09] [ 2.76210334e-09 4.89890886e-09 1.65532750e-09] [-1.65532750e-09 -2.76210334e-09 4.89890886e-09] [ 1.65532750e-09 -2.76210334e-09 -4.89890886e-09] [-1.65532750e-09 2.76210334e-09 -4.89890886e-09] [ 1.65532750e-09 2.76210334e-09 4.89890886e-09] [-1.65532750e-09 4.89890886e-09 -2.76210334e-09] [ 1.65532750e-09 -4.89890886e-09 -2.76210334e-09] [-1.65532750e-09 -4.89890886e-09 2.76210334e-09] [ 1.65532750e-09 4.89890886e-09 2.76210334e-09] [ 4.89890886e-09 -2.76210334e-09 -1.65532750e-09] [-4.89890886e-09 -2.76210334e-09 1.65532750e-09] [-4.89890886e-09 2.76210334e-09 -1.65532750e-09] [ 4.89890886e-09 2.76210334e-09 1.65532750e-09] [-2.76210334e-09 -1.65532750e-09 4.89890886e-09] [-2.76210334e-09 1.65532750e-09 -4.89890886e-09] [ 2.76210334e-09 -1.65532750e-09 -4.89890886e-09] [ 2.76210334e-09 1.65532750e-09 4.89890886e-09] [ 4.89890886e-09 -1.65532750e-09 -2.76210334e-09] [-4.89890886e-09 1.65532750e-09 -2.76210334e-09] [-4.89890886e-09 -1.65532750e-09 2.76210334e-09] [ 4.89890886e-09 1.65532750e-09 2.76210334e-09] [-2.76210334e-09 4.89890886e-09 -1.65532750e-09] [-2.76210334e-09 -4.89890886e-09 1.65532750e-09] [ 2.76210334e-09 -4.89890886e-09 -1.65532750e-09] [ 2.76210334e-09 4.89890886e-09 1.65532750e-09] [-1.65532750e-09 -2.76210334e-09 4.89890886e-09] [ 1.65532750e-09 -2.76210334e-09 -4.89890886e-09] [-1.65532750e-09 2.76210334e-09 -4.89890886e-09] [ 1.65532750e-09 2.76210334e-09 4.89890886e-09] [-1.65532750e-09 4.89890886e-09 -2.76210334e-09] [ 1.65532750e-09 -4.89890886e-09 -2.76210334e-09] [-1.65532750e-09 -4.89890886e-09 2.76210334e-09] [ 1.65532750e-09 4.89890886e-09 2.76210334e-09] [ 4.89890886e-09 -2.76210334e-09 -1.65532750e-09] [-4.89890886e-09 -2.76210334e-09 1.65532750e-09] [-4.89890886e-09 2.76210334e-09 -1.65532750e-09] [ 4.89890886e-09 2.76210334e-09 1.65532750e-09] [-2.76210334e-09 -1.65532750e-09 4.89890886e-09] [-2.76210334e-09 1.65532750e-09 -4.89890886e-09] [ 2.76210334e-09 -1.65532750e-09 -4.89890886e-09] [ 2.76210334e-09 1.65532750e-09 4.89890886e-09] [-4.64829923e-09 -4.64829923e-09 -4.64829923e-09] [ 4.64829923e-09 4.64829923e-09 -4.64829923e-09] [ 4.64829923e-09 -4.64829923e-09 4.64829923e-09] [-4.64829923e-09 4.64829923e-09 4.64829923e-09] [-4.64829923e-09 -4.64829923e-09 -4.64829923e-09] [ 4.64829923e-09 4.64829923e-09 -4.64829923e-09] [-4.64829923e-09 4.64829923e-09 4.64829923e-09] [ 4.64829923e-09 -4.64829923e-09 4.64829923e-09] [-4.64829923e-09 -4.64829923e-09 -4.64829923e-09] [ 4.64829923e-09 4.64829923e-09 -4.64829923e-09] [ 4.64829923e-09 -4.64829923e-09 4.64829923e-09] [-4.64829923e-09 4.64829923e-09 4.64829923e-09] [-4.64829923e-09 -4.64829923e-09 -4.64829923e-09] [ 4.64829923e-09 4.64829923e-09 -4.64829923e-09] [-4.64829923e-09 4.64829923e-09 4.64829923e-09] [ 4.64829923e-09 -4.64829923e-09 4.64829923e-09]] stress = [-1.22219612e-10 -1.22219612e-10 -1.22219612e-10 6.75069405e-28 6.82171090e-62 -2.90713453e-60] energy per atom = -17.328123397066825 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0