element(s): ['O'] AFLOW prototype label: A_oC12_63_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O'] representative atom coordinates = [[0. 0.81430905 0.25 ] [0.38555224 0.48918155 0.25 ]] spacegroup = 63 cell = [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]] ========================================= Step Time Energy fmax BFGS: 0 15:35:19 -24.319804 2.690516 BFGS: 1 15:35:19 -25.307310 1.605595 BFGS: 2 15:35:19 -23.507784 9.635496 BFGS: 3 15:35:19 -25.374361 0.516915 BFGS: 4 15:35:19 -25.388115 0.203737 BFGS: 5 15:35:19 -25.397088 0.177865 BFGS: 6 15:35:19 -25.398130 0.177962 BFGS: 7 15:35:19 -25.404821 0.296956 BFGS: 8 15:35:19 -25.414900 0.562988 BFGS: 9 15:35:19 -25.425661 0.717938 BFGS: 10 15:35:19 -25.437277 0.823130 BFGS: 11 15:35:19 -25.449538 0.901098 BFGS: 12 15:35:19 -25.462274 0.961954 BFGS: 13 15:35:19 -25.475372 1.010966 BFGS: 14 15:35:19 -25.488749 1.051186 BFGS: 15 15:35:19 -25.502344 1.084532 BFGS: 16 15:35:19 -25.516109 1.112277 BFGS: 17 15:35:19 -25.530004 1.135301 BFGS: 18 15:35:19 -25.543996 1.154232 BFGS: 19 15:35:19 -25.558056 1.169526 BFGS: 20 15:35:19 -25.572158 1.181513 BFGS: 21 15:35:19 -25.586278 1.190432 BFGS: 22 15:35:19 -25.600393 1.196453 BFGS: 23 15:35:19 -25.614481 1.199689 BFGS: 24 15:35:19 -25.628523 1.200207 BFGS: 25 15:35:19 -25.642498 1.198034 BFGS: 26 15:35:19 -25.656386 1.193168 BFGS: 27 15:35:19 -25.670166 1.185571 BFGS: 28 15:35:19 -25.683816 1.175180 BFGS: 29 15:35:19 -25.697316 1.161905 BFGS: 30 15:35:19 -25.710642 1.145631 BFGS: 31 15:35:19 -25.723769 1.126213 BFGS: 32 15:35:19 -25.736671 1.103481 BFGS: 33 15:35:19 -25.749318 1.077238 BFGS: 34 15:35:19 -25.761679 1.047254 BFGS: 35 15:35:19 -25.773717 1.013267 BFGS: 36 15:35:19 -25.785393 0.974976 BFGS: 37 15:35:19 -25.796661 0.932039 BFGS: 38 15:35:19 -25.807471 0.884068 BFGS: 39 15:35:19 -25.817763 0.830615 BFGS: 40 15:35:20 -25.827473 0.771166 BFGS: 41 15:35:20 -25.836522 0.705116 BFGS: 42 15:35:20 -25.844823 0.631745 BFGS: 43 15:35:20 -25.852273 0.550168 BFGS: 44 15:35:20 -25.858756 0.459237 BFGS: 45 15:35:20 -25.864133 0.357346 BFGS: 46 15:35:20 -25.868240 0.241948 BFGS: 47 15:35:20 -25.870878 0.143674 BFGS: 48 15:35:20 -25.871795 0.052315 BFGS: 49 15:35:20 -25.872037 0.051879 BFGS: 50 15:35:20 -25.873262 0.177715 BFGS: 51 15:35:20 -25.874391 0.241465 BFGS: 52 15:35:20 -25.877346 0.317182 BFGS: 53 15:35:20 -25.881282 0.340570 BFGS: 54 15:35:20 -25.886484 0.325751 BFGS: 55 15:35:20 -25.891814 0.288368 BFGS: 56 15:35:20 -25.895808 0.250440 BFGS: 57 15:35:20 -25.899030 0.212084 BFGS: 58 15:35:20 -25.901650 0.171937 BFGS: 59 15:35:20 -25.903722 0.129277 BFGS: 60 15:35:20 -25.905266 0.093526 BFGS: 61 15:35:20 -25.906310 0.057475 BFGS: 62 15:35:20 -25.906981 0.070612 BFGS: 63 15:35:20 -25.907514 0.100438 BFGS: 64 15:35:20 -25.909432 0.169219 BFGS: 65 15:35:20 -25.912169 0.235109 BFGS: 66 15:35:20 -25.915708 0.296159 BFGS: 67 15:35:20 -25.919865 0.352243 BFGS: 68 15:35:20 -25.924451 0.404395 BFGS: 69 15:35:20 -25.929328 0.453738 BFGS: 70 15:35:20 -25.934428 0.501102 BFGS: 71 15:35:20 -25.939734 0.547098 BFGS: 72 15:35:20 -25.945258 0.592228 BFGS: 73 15:35:20 -25.951040 0.636974 BFGS: 74 15:35:20 -25.957145 0.681895 BFGS: 75 15:35:20 -25.963691 0.727784 BFGS: 76 15:35:20 -25.970898 0.775996 BFGS: 77 15:35:20 -25.979240 0.829919 BFGS: 78 15:35:20 -25.990035 0.912796 BFGS: 79 15:35:20 -26.000462 0.984289 BFGS: 80 15:35:20 -26.010357 1.003261 BFGS: 81 15:35:20 -26.022416 0.968263 BFGS: 82 15:35:20 -26.036270 0.884634 BFGS: 83 15:35:21 -26.050737 0.759074 BFGS: 84 15:35:21 -26.064237 0.599885 BFGS: 85 15:35:21 -26.075275 0.418454 BFGS: 86 15:35:21 -26.082852 0.227597 BFGS: 87 15:35:21 -26.086508 0.052621 BFGS: 88 15:35:21 -26.086899 0.034560 BFGS: 89 15:35:21 -26.087008 0.033247 BFGS: 90 15:35:21 -26.087123 0.035491 BFGS: 91 15:35:21 -26.087207 0.036474 BFGS: 92 15:35:21 -26.087354 0.037696 BFGS: 93 15:35:21 -26.087667 0.038997 BFGS: 94 15:35:21 -26.088432 0.039297 BFGS: 95 15:35:21 -26.090093 0.033417 BFGS: 96 15:35:21 -26.091965 0.024569 BFGS: 97 15:35:21 -26.093805 0.022729 BFGS: 98 15:35:21 -26.095354 0.017398 BFGS: 99 15:35:21 -26.096386 0.009796 BFGS: 100 15:35:21 -26.096734 0.003539 BFGS: 101 15:35:21 -26.096737 0.000818 BFGS: 102 15:35:21 -26.096738 0.000773 BFGS: 103 15:35:21 -26.096738 0.000223 BFGS: 104 15:35:21 -26.096738 0.000025 BFGS: 105 15:35:21 -26.096738 0.000001 BFGS: 106 15:35:21 -26.096738 0.000000 BFGS: 107 15:35:21 -26.096738 0.000000 BFGS: 108 15:35:21 -26.096738 0.000000 BFGS: 109 15:35:21 -26.096738 0.000000 Minimization converged after 109 steps. Maximum force component: 2.0184071124966768e-09 eV/Angstrom Maximum stress component: 3.484253194040792e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0. 0.61605492 0.25 ] [0. 0.38394508 0.75 ] [0.5 0.11605492 0.25 ] [0.5 0.88394508 0.75 ] [0.37298242 0.32923407 0.25 ] [0.62701758 0.67076593 0.75 ] [0.62701758 0.32923407 0.25 ] [0.37298242 0.67076593 0.75 ] [0.87298242 0.82923407 0.25 ] [0.12701758 0.17076593 0.75 ] [0.12701758 0.82923407 0.25 ] [0.87298242 0.17076593 0.75 ]] cellpar = Cell([[8.783090631847378, -3.548479539842384e-36, 0.0], [-1.9552890280989588e-35, 3.536508873464062, 0.0], [0.0, 0.0, 5.280689164557002]]) forces = [[-1.11595062e-44 2.01840711e-09 0.00000000e+00] [ 1.11595062e-44 -2.01840711e-09 0.00000000e+00] [-1.11595062e-44 2.01840711e-09 3.25447596e-32] [ 1.11595062e-44 -2.01840711e-09 -3.25447596e-32] [ 8.91991301e-10 -1.02657136e-09 0.00000000e+00] [-8.91991301e-10 1.02657136e-09 0.00000000e+00] [-8.91991301e-10 -1.02657136e-09 3.25447596e-32] [ 8.91991301e-10 1.02657136e-09 -3.25447596e-32] [ 8.91991301e-10 -1.02657136e-09 0.00000000e+00] [-8.91991301e-10 1.02657136e-09 0.00000000e+00] [-8.91991301e-10 -1.02657136e-09 3.25447596e-32] [ 8.91991301e-10 1.02657136e-09 -3.25447596e-32]] stress = [ 3.07189366e-11 3.48425319e-11 -5.09688685e-13 0.00000000e+00 0.00000000e+00 1.58729751e-33] energy per atom = -2.067646569289925 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0