element(s): ['Li', 'S'] AFLOW prototype label: A2B_oP12_62_2c_c 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: ['6.3145', '0.60380078', '1.1510808', '0.022049473', '0.66572424', '0.6414903', '0.42817193', '0.2549112', '0.38923925'] model name: Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li', 'S'] representative atom coordinates = [[0.02204947 0.25 0.66572424] [0.6414903 0.25 0.42817193] [0.2549112 0.25 0.38923925]] spacegroup = 62 cell = [[6.3145, 0, 0], [0, 3.8127, 0], [0, 0, 7.2685]] ========================================= Step Time Energy fmax BFGS: 0 15:43:02 -39.782164 0.596160 BFGS: 1 15:43:02 -39.798170 0.584665 BFGS: 2 15:43:02 -39.880083 0.482378 BFGS: 3 15:43:02 -39.936210 0.310858 BFGS: 4 15:43:02 -39.958341 0.088716 BFGS: 5 15:43:02 -39.958856 0.089341 BFGS: 6 15:43:02 -39.959798 0.106719 BFGS: 7 15:43:02 -39.962134 0.123190 BFGS: 8 15:43:02 -39.964037 0.106626 BFGS: 9 15:43:02 -39.965295 0.070378 BFGS: 10 15:43:02 -39.966064 0.071585 BFGS: 11 15:43:02 -39.967113 0.096866 BFGS: 12 15:43:02 -39.968590 0.113647 BFGS: 13 15:43:02 -39.970095 0.107154 BFGS: 14 15:43:02 -39.971140 0.080187 BFGS: 15 15:43:02 -39.971925 0.071354 BFGS: 16 15:43:02 -39.972997 0.071544 BFGS: 17 15:43:02 -39.974909 0.078963 BFGS: 18 15:43:02 -39.977368 0.086266 BFGS: 19 15:43:02 -39.978994 0.054498 BFGS: 20 15:43:02 -39.979445 0.025091 BFGS: 21 15:43:02 -39.979541 0.021912 BFGS: 22 15:43:02 -39.979613 0.016236 BFGS: 23 15:43:02 -39.979709 0.012558 BFGS: 24 15:43:02 -39.979778 0.016173 BFGS: 25 15:43:02 -39.979821 0.015887 BFGS: 26 15:43:02 -39.979861 0.013018 BFGS: 27 15:43:02 -39.979919 0.014328 BFGS: 28 15:43:02 -39.979981 0.011783 BFGS: 29 15:43:02 -39.980018 0.006938 BFGS: 30 15:43:03 -39.980031 0.005354 BFGS: 31 15:43:03 -39.980038 0.006690 BFGS: 32 15:43:03 -39.980051 0.008061 BFGS: 33 15:43:03 -39.980068 0.007557 BFGS: 34 15:43:03 -39.980080 0.004790 BFGS: 35 15:43:03 -39.980083 0.002545 BFGS: 36 15:43:03 -39.980083 0.002619 BFGS: 37 15:43:03 -39.980084 0.002917 BFGS: 38 15:43:03 -39.980084 0.003422 BFGS: 39 15:43:03 -39.980087 0.003994 BFGS: 40 15:43:03 -39.980092 0.004477 BFGS: 41 15:43:03 -39.980100 0.004173 BFGS: 42 15:43:03 -39.980108 0.002515 BFGS: 43 15:43:03 -39.980112 0.000916 BFGS: 44 15:43:03 -39.980113 0.000294 BFGS: 45 15:43:03 -39.980113 0.000263 BFGS: 46 15:43:03 -39.980113 0.000246 BFGS: 47 15:43:03 -39.980113 0.000181 BFGS: 48 15:43:03 -39.980113 0.000102 BFGS: 49 15:43:03 -39.980113 0.000043 BFGS: 50 15:43:03 -39.980113 0.000010 BFGS: 51 15:43:03 -39.980113 0.000003 BFGS: 52 15:43:03 -39.980113 0.000000 BFGS: 53 15:43:03 -39.980113 0.000000 Minimization converged after 53 steps. Maximum force component: 4.747696130742754e-09 eV/Angstrom Maximum stress component: 4.4406862562578465e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'S', 'S', 'S', 'S'] basis = [[0.02742424 0.25 0.65968648] [0.47257576 0.75 0.15968648] [0.97257576 0.75 0.34031352] [0.52742424 0.25 0.84031352] [0.63934009 0.25 0.42253201] [0.86065991 0.75 0.92253201] [0.36065991 0.75 0.57746799] [0.13934009 0.25 0.07746799] [0.26268344 0.25 0.39063254] [0.23731656 0.75 0.89063254] [0.73731656 0.75 0.60936746] [0.76268344 0.25 0.10936746]] cellpar = Cell([[6.543913979044525, -1.2037822832896325e-36, 0.0], [4.229016034321347e-37, 3.8281749527129803, 0.0], [0.0, 0.0, 7.223860241366457]]) forces = [[ 2.38476319e-09 -4.38687869e-46 2.90993891e-09] [-2.38476319e-09 4.71858994e-32 2.90993891e-09] [-2.38476319e-09 4.71858994e-32 -2.90993891e-09] [ 2.38476319e-09 4.71858994e-32 -2.90993891e-09] [-2.33002994e-09 -9.43717987e-32 -1.07539553e-09] [ 2.33002994e-09 -1.88743597e-31 -1.07539553e-09] [ 2.33002994e-09 -4.28619442e-46 1.07539553e-09] [-2.33002994e-09 1.88743597e-31 1.07539553e-09] [-7.47896841e-10 -2.83115396e-31 4.74769613e-09] [ 7.47896841e-10 3.77487195e-31 4.74769613e-09] [ 7.47896841e-10 2.83115396e-31 -4.74769613e-09] [-7.47896841e-10 -3.77487195e-31 -4.74769613e-09]] stress = [ 3.33789154e-10 -7.40483820e-11 4.44068626e-10 0.00000000e+00 0.00000000e+00 4.92029453e-34] energy per atom = -3.302595668551691 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0