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 12:12:27 -59.856921 11.711647 BFGS: 1 12:12:27 -61.549471 11.877767 BFGS: 2 12:12:27 -63.284360 12.011924 BFGS: 3 12:12:27 -65.055137 12.116816 BFGS: 4 12:12:27 -66.858318 12.186476 BFGS: 5 12:12:27 -68.691718 12.228446 BFGS: 6 12:12:27 -70.474187 12.227493 BFGS: 7 12:12:27 -72.181263 12.164546 BFGS: 8 12:12:27 -73.919947 12.044106 BFGS: 9 12:12:27 -75.699640 11.974868 BFGS: 10 12:12:27 -77.475093 12.002311 BFGS: 11 12:12:27 -79.150087 11.980329 BFGS: 12 12:12:27 -80.701038 11.877139 BFGS: 13 12:12:27 -82.110699 11.728718 BFGS: 14 12:12:27 -83.378174 11.542357 BFGS: 15 12:12:27 -84.519986 11.363891 BFGS: 16 12:12:27 -85.560060 11.205722 BFGS: 17 12:12:27 -86.522181 11.066393 BFGS: 18 12:12:27 -87.420535 10.920759 BFGS: 19 12:12:27 -88.266473 10.732043 BFGS: 20 12:12:27 -89.024715 10.489603 BFGS: 21 12:12:27 -89.607476 10.182226 BFGS: 22 12:12:27 -90.082560 9.735334 BFGS: 23 12:12:27 -90.493451 9.207937 BFGS: 24 12:12:27 -90.860818 8.591921 BFGS: 25 12:12:27 -91.197256 7.900961 BFGS: 26 12:12:27 -91.508973 7.122521 BFGS: 27 12:12:27 -91.801683 6.993639 BFGS: 28 12:12:27 -92.071395 7.552496 BFGS: 29 12:12:27 -92.322303 8.140841 BFGS: 30 12:12:27 -92.551023 8.627398 BFGS: 31 12:12:27 -92.753530 8.987039 BFGS: 32 12:12:27 -92.923949 9.202963 BFGS: 33 12:12:27 -93.054344 9.244448 BFGS: 34 12:12:27 -93.130893 9.081464 BFGS: 35 12:12:27 -93.153282 8.904180 BFGS: 36 12:12:27 -93.159044 8.754706 BFGS: 37 12:12:27 -93.159637 8.749362 BFGS: 38 12:12:27 -93.406544 7.161453 BFGS: 39 12:12:27 -93.736999 7.845457 BFGS: 40 12:12:27 -94.306097 6.643278 BFGS: 41 12:12:28 -94.729199 3.394734 BFGS: 42 12:12:28 -94.860551 1.277291 BFGS: 43 12:12:28 -94.888877 0.307402 BFGS: 44 12:12:28 -94.891503 0.060796 BFGS: 45 12:12:28 -94.891596 0.011950 BFGS: 46 12:12:28 -94.891600 0.001361 BFGS: 47 12:12:28 -94.891601 0.000084 BFGS: 48 12:12:28 -94.891601 0.000005 BFGS: 49 12:12:28 -94.891601 0.000000 BFGS: 50 12:12:28 -94.891601 0.000000 Minimization converged after 50 steps. Maximum force component: 1.633955547107629e-10 eV/Angstrom Maximum stress component: 1.0050685434709289e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Li', 'Li', 'Li', 'Li'] basis = [[7.80121255e-34 0.00000000e+00 2.50000000e-01] [5.62916804e-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([[3.9092356943808397, 2.728013456131561e-17, 1.1763416518978681e-35], [-1.9546178471904199, 3.3854974207147075, -1.0428925543600799e-35], [3.26602114574009e-35, 7.824607176681689e-35, 7.034243898404766]]) forces = [[ 1.02794774e-30 -1.78045771e-30 5.48464776e-66] [-2.05589547e-30 1.78045771e-30 -8.57788090e-66] [-4.62576481e-30 3.56091541e-30 -1.87023784e-65] [-2.82685627e-30 4.45114427e-31 -9.10424478e-66] [-2.56986934e-31 -4.45114427e-31 -1.63395555e-10] [ 6.42467335e-32 1.11278607e-31 -1.63395555e-10] [-2.56986934e-31 1.81575243e-45 1.63395555e-10] [ 1.28493467e-31 4.45114427e-31 1.63395555e-10]] stress = [-8.97313284e-11 -8.97313284e-11 1.00506854e-10 3.01923796e-33 -1.94237589e-33 2.64155183e-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