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 15:47:15 -39.782164 0.5962 BFGS: 1 15:47:15 -39.798170 0.5847 BFGS: 2 15:47:15 -39.880083 0.4824 BFGS: 3 15:47:15 -39.936210 0.3109 BFGS: 4 15:47:15 -39.958341 0.0887 BFGS: 5 15:47:15 -39.958856 0.0893 BFGS: 6 15:47:15 -39.959798 0.1067 BFGS: 7 15:47:15 -39.962134 0.1232 BFGS: 8 15:47:15 -39.964037 0.1066 BFGS: 9 15:47:15 -39.965295 0.0704 BFGS: 10 15:47:15 -39.966064 0.0716 BFGS: 11 15:47:15 -39.967113 0.0969 BFGS: 12 15:47:15 -39.968590 0.1136 BFGS: 13 15:47:15 -39.970095 0.1072 BFGS: 14 15:47:15 -39.971140 0.0802 BFGS: 15 15:47:15 -39.971925 0.0714 BFGS: 16 15:47:15 -39.972997 0.0715 BFGS: 17 15:47:15 -39.974909 0.0790 BFGS: 18 15:47:15 -39.977368 0.0863 BFGS: 19 15:47:15 -39.978994 0.0545 BFGS: 20 15:47:15 -39.979445 0.0251 BFGS: 21 15:47:16 -39.979541 0.0219 BFGS: 22 15:47:16 -39.979613 0.0162 BFGS: 23 15:47:16 -39.979709 0.0126 BFGS: 24 15:47:16 -39.979778 0.0162 BFGS: 25 15:47:16 -39.979821 0.0159 BFGS: 26 15:47:16 -39.979861 0.0130 BFGS: 27 15:47:16 -39.979919 0.0143 BFGS: 28 15:47:16 -39.979981 0.0118 BFGS: 29 15:47:16 -39.980018 0.0069 BFGS: 30 15:47:16 -39.980031 0.0054 BFGS: 31 15:47:16 -39.980038 0.0067 BFGS: 32 15:47:16 -39.980051 0.0081 BFGS: 33 15:47:16 -39.980068 0.0076 BFGS: 34 15:47:16 -39.980080 0.0048 BFGS: 35 15:47:16 -39.980083 0.0025 BFGS: 36 15:47:16 -39.980083 0.0026 BFGS: 37 15:47:16 -39.980084 0.0029 BFGS: 38 15:47:16 -39.980084 0.0034 BFGS: 39 15:47:16 -39.980087 0.0040 BFGS: 40 15:47:16 -39.980092 0.0045 BFGS: 41 15:47:17 -39.980100 0.0042 BFGS: 42 15:47:17 -39.980108 0.0025 BFGS: 43 15:47:17 -39.980112 0.0009 BFGS: 44 15:47:17 -39.980113 0.0003 BFGS: 45 15:47:17 -39.980113 0.0003 BFGS: 46 15:47:17 -39.980113 0.0002 BFGS: 47 15:47:17 -39.980113 0.0002 BFGS: 48 15:47:17 -39.980113 0.0001 BFGS: 49 15:47:17 -39.980113 0.0000 BFGS: 50 15:47:17 -39.980113 0.0000 BFGS: 51 15:47:17 -39.980113 0.0000 BFGS: 52 15:47:17 -39.980113 0.0000 BFGS: 53 15:47:17 -39.980113 0.0000 Minimization converged after 53 steps. Maximum force component: 4.747723356076693e-09 eV/Angstrom Maximum stress component: 4.4407156974967195e-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([[6.543913979044538, -1.731850477961587e-37, 0.0], [-2.9009481577602233e-36, 3.828174952712965, 0.0], [0.0, 0.0, 7.22386024136648]]) forces = [[ 2.38476267e-09 4.71858994e-32 2.90994496e-09] [-2.38476267e-09 1.47455935e-32 2.90994496e-09] [-2.38476267e-09 1.76947123e-32 -2.90994496e-09] [ 2.38476267e-09 -6.31128768e-47 -2.90994496e-09] [-2.33003541e-09 6.16645168e-47 -1.07537970e-09] [ 2.33003541e-09 9.43717987e-32 -1.07537970e-09] [ 2.33003541e-09 -3.53894245e-32 1.07537970e-09] [-2.33003541e-09 -4.71858994e-32 1.07537970e-09] [-7.47878835e-10 1.97926550e-47 4.74772336e-09] [ 7.47878835e-10 -2.28556700e-32 4.74772336e-09] [ 7.47878835e-10 -1.17964748e-32 -4.74772336e-09] [-7.47878835e-10 -2.35929497e-32 -4.74772336e-09]] stress = [ 3.33791381e-10 -7.40476428e-11 4.44071570e-10 0.00000000e+00 0.00000000e+00 -1.96811781e-33] energy per atom = -3.302595668551703 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0