element(s): ['Al', 'Li'] AFLOW prototype label: AB_hP8_194_bc_f Parameter names: ['a', 'c/a', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.466', '1.9322436', '0.58348746'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Li'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.58348746]] spacegroup = 194 cell = [[4.466, 0, 0], [-2.233, 3.8676694533013, 0], [0, 0, 8.6294]] ========================================= Step Time Energy fmax BFGS: 0 11:27:22 -59.856921 11.711647 BFGS: 1 11:27:22 -61.549471 11.877767 BFGS: 2 11:27:23 -63.284360 12.011924 BFGS: 3 11:27:23 -65.055137 12.116816 BFGS: 4 11:27:23 -66.858318 12.186476 BFGS: 5 11:27:23 -68.691718 12.228446 BFGS: 6 11:27:23 -70.474187 12.227493 BFGS: 7 11:27:23 -72.181263 12.164546 BFGS: 8 11:27:23 -73.919947 12.044106 BFGS: 9 11:27:23 -75.699640 11.974868 BFGS: 10 11:27:23 -77.475093 12.002311 BFGS: 11 11:27:23 -79.150087 11.980329 BFGS: 12 11:27:23 -80.701038 11.877139 BFGS: 13 11:27:23 -82.110699 11.728718 BFGS: 14 11:27:23 -83.378174 11.542357 BFGS: 15 11:27:23 -84.519986 11.363891 BFGS: 16 11:27:23 -85.560060 11.205722 BFGS: 17 11:27:23 -86.522181 11.066393 BFGS: 18 11:27:23 -87.420535 10.920759 BFGS: 19 11:27:23 -88.266473 10.732043 BFGS: 20 11:27:23 -89.024715 10.489603 BFGS: 21 11:27:23 -89.607476 10.182226 BFGS: 22 11:27:23 -90.082560 9.735334 BFGS: 23 11:27:23 -90.493451 9.207937 BFGS: 24 11:27:23 -90.860818 8.591921 BFGS: 25 11:27:23 -91.197256 7.900961 BFGS: 26 11:27:23 -91.508973 7.122521 BFGS: 27 11:27:23 -91.801683 6.993639 BFGS: 28 11:27:23 -92.071395 7.552496 BFGS: 29 11:27:23 -92.322303 8.140841 BFGS: 30 11:27:23 -92.551023 8.627398 BFGS: 31 11:27:23 -92.753530 8.987039 BFGS: 32 11:27:23 -92.923949 9.202963 BFGS: 33 11:27:23 -93.054344 9.244448 BFGS: 34 11:27:23 -93.130893 9.081464 BFGS: 35 11:27:23 -93.153282 8.904180 BFGS: 36 11:27:23 -93.159044 8.754706 BFGS: 37 11:27:24 -93.159637 8.749362 BFGS: 38 11:27:24 -93.406544 7.161453 BFGS: 39 11:27:24 -93.736999 7.845457 BFGS: 40 11:27:24 -94.306097 6.643278 BFGS: 41 11:27:24 -94.729199 3.394734 BFGS: 42 11:27:24 -94.860551 1.277291 BFGS: 43 11:27:24 -94.888877 0.307402 BFGS: 44 11:27:24 -94.891503 0.060796 BFGS: 45 11:27:24 -94.891596 0.011950 BFGS: 46 11:27:24 -94.891600 0.001361 BFGS: 47 11:27:24 -94.891601 0.000084 BFGS: 48 11:27:24 -94.891601 0.000005 BFGS: 49 11:27:24 -94.891601 0.000000 BFGS: 50 11:27:24 -94.891601 0.000000 Minimization converged after 50 steps. Maximum force component: 1.6337524142242575e-10 eV/Angstrom Maximum stress component: 1.0050895173246244e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Li', 'Li', 'Li', 'Li'] basis = [[0.00000000e+00 4.18046934e-33 2.50000000e-01] [3.60851686e-33 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 5.83029501e-01] [6.66666667e-01 3.33333333e-01 8.30295008e-02] [6.66666667e-01 3.33333333e-01 4.16970499e-01] [3.33333333e-01 6.66666667e-01 9.16970499e-01]] cellpar = Cell([[3.9092356943808393, -3.1691781047221123e-19, -4.2566585494247815e-36], [-1.9546178471904196, 3.385497420714709, -8.97261242309553e-36], [3.1132984419198316e-35, 3.930303504179447e-35, 7.034243898404767]]) forces = [[ 6.39572767e-68 8.07412182e-68 1.44506250e-32] [-6.39572767e-68 -8.07412182e-68 -1.44506250e-32] [ 2.05589547e-30 -1.78045771e-30 -9.24840002e-31] [ 5.13973868e-30 -3.56091541e-30 9.24840002e-31] [-7.08157292e-46 -4.45114427e-31 -1.63375241e-10] [-7.70960802e-31 -8.90228853e-31 -1.63375241e-10] [ 3.85480401e-31 6.67671640e-31 1.63375241e-10] [-2.56986934e-31 9.12861351e-46 1.63375241e-10]] stress = [-8.97273247e-11 -8.97273247e-11 1.00508952e-10 -1.10417846e-32 -3.35528499e-45 2.71937039e-26] energy per atom = -11.861450062818074 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0