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 16:26:44 -24.319804 2.6905 BFGS: 1 16:26:44 -25.307310 1.6056 BFGS: 2 16:26:44 -23.507784 9.6355 BFGS: 3 16:26:44 -25.374361 0.5169 BFGS: 4 16:26:44 -25.388115 0.2037 BFGS: 5 16:26:44 -25.397088 0.1779 BFGS: 6 16:26:44 -25.398130 0.1780 BFGS: 7 16:26:44 -25.404821 0.2970 BFGS: 8 16:26:44 -25.414900 0.5630 BFGS: 9 16:26:44 -25.425661 0.7179 BFGS: 10 16:26:44 -25.437277 0.8231 BFGS: 11 16:26:45 -25.449538 0.9011 BFGS: 12 16:26:45 -25.462274 0.9620 BFGS: 13 16:26:45 -25.475372 1.0110 BFGS: 14 16:26:45 -25.488749 1.0512 BFGS: 15 16:26:45 -25.502344 1.0845 BFGS: 16 16:26:45 -25.516109 1.1123 BFGS: 17 16:26:45 -25.530004 1.1353 BFGS: 18 16:26:45 -25.543996 1.1542 BFGS: 19 16:26:45 -25.558056 1.1695 BFGS: 20 16:26:45 -25.572158 1.1815 BFGS: 21 16:26:45 -25.586278 1.1904 BFGS: 22 16:26:45 -25.600393 1.1965 BFGS: 23 16:26:45 -25.614481 1.1997 BFGS: 24 16:26:45 -25.628523 1.2002 BFGS: 25 16:26:45 -25.642498 1.1980 BFGS: 26 16:26:45 -25.656386 1.1932 BFGS: 27 16:26:45 -25.670166 1.1856 BFGS: 28 16:26:45 -25.683816 1.1752 BFGS: 29 16:26:45 -25.697316 1.1619 BFGS: 30 16:26:45 -25.710642 1.1456 BFGS: 31 16:26:45 -25.723769 1.1262 BFGS: 32 16:26:45 -25.736671 1.1035 BFGS: 33 16:26:45 -25.749318 1.0772 BFGS: 34 16:26:45 -25.761679 1.0473 BFGS: 35 16:26:45 -25.773717 1.0133 BFGS: 36 16:26:45 -25.785393 0.9750 BFGS: 37 16:26:45 -25.796661 0.9320 BFGS: 38 16:26:45 -25.807471 0.8841 BFGS: 39 16:26:45 -25.817763 0.8306 BFGS: 40 16:26:45 -25.827473 0.7712 BFGS: 41 16:26:45 -25.836522 0.7051 BFGS: 42 16:26:45 -25.844823 0.6317 BFGS: 43 16:26:45 -25.852273 0.5502 BFGS: 44 16:26:45 -25.858756 0.4592 BFGS: 45 16:26:45 -25.864133 0.3573 BFGS: 46 16:26:45 -25.868240 0.2419 BFGS: 47 16:26:45 -25.870878 0.1437 BFGS: 48 16:26:45 -25.871795 0.0523 BFGS: 49 16:26:45 -25.872037 0.0519 BFGS: 50 16:26:45 -25.873262 0.1777 BFGS: 51 16:26:45 -25.874391 0.2415 BFGS: 52 16:26:45 -25.877346 0.3172 BFGS: 53 16:26:45 -25.881282 0.3406 BFGS: 54 16:26:45 -25.886484 0.3258 BFGS: 55 16:26:46 -25.891814 0.2884 BFGS: 56 16:26:46 -25.895808 0.2504 BFGS: 57 16:26:46 -25.899030 0.2121 BFGS: 58 16:26:46 -25.901650 0.1719 BFGS: 59 16:26:46 -25.903722 0.1293 BFGS: 60 16:26:46 -25.905266 0.0935 BFGS: 61 16:26:46 -25.906310 0.0575 BFGS: 62 16:26:46 -25.906981 0.0706 BFGS: 63 16:26:46 -25.907514 0.1004 BFGS: 64 16:26:46 -25.909432 0.1692 BFGS: 65 16:26:46 -25.912169 0.2351 BFGS: 66 16:26:46 -25.915708 0.2962 BFGS: 67 16:26:46 -25.919865 0.3522 BFGS: 68 16:26:46 -25.924451 0.4044 BFGS: 69 16:26:46 -25.929328 0.4537 BFGS: 70 16:26:46 -25.934428 0.5011 BFGS: 71 16:26:46 -25.939734 0.5471 BFGS: 72 16:26:46 -25.945258 0.5922 BFGS: 73 16:26:46 -25.951040 0.6370 BFGS: 74 16:26:46 -25.957145 0.6819 BFGS: 75 16:26:46 -25.963691 0.7278 BFGS: 76 16:26:46 -25.970898 0.7760 BFGS: 77 16:26:46 -25.979240 0.8299 BFGS: 78 16:26:46 -25.990035 0.9128 BFGS: 79 16:26:46 -26.000462 0.9843 BFGS: 80 16:26:46 -26.010357 1.0033 BFGS: 81 16:26:46 -26.022416 0.9683 BFGS: 82 16:26:46 -26.036270 0.8846 BFGS: 83 16:26:46 -26.050737 0.7591 BFGS: 84 16:26:46 -26.064237 0.5999 BFGS: 85 16:26:46 -26.075275 0.4185 BFGS: 86 16:26:46 -26.082852 0.2276 BFGS: 87 16:26:46 -26.086508 0.0526 BFGS: 88 16:26:46 -26.086899 0.0346 BFGS: 89 16:26:46 -26.087008 0.0332 BFGS: 90 16:26:46 -26.087123 0.0355 BFGS: 91 16:26:46 -26.087207 0.0365 BFGS: 92 16:26:46 -26.087354 0.0377 BFGS: 93 16:26:46 -26.087667 0.0390 BFGS: 94 16:26:46 -26.088432 0.0393 BFGS: 95 16:26:47 -26.090093 0.0334 BFGS: 96 16:26:47 -26.091965 0.0246 BFGS: 97 16:26:47 -26.093805 0.0227 BFGS: 98 16:26:47 -26.095354 0.0174 BFGS: 99 16:26:47 -26.096386 0.0098 BFGS: 100 16:26:47 -26.096734 0.0035 BFGS: 101 16:26:47 -26.096737 0.0008 BFGS: 102 16:26:47 -26.096738 0.0008 BFGS: 103 16:26:47 -26.096738 0.0002 BFGS: 104 16:26:47 -26.096738 0.0000 BFGS: 105 16:26:47 -26.096738 0.0000 BFGS: 106 16:26:47 -26.096738 0.0000 BFGS: 107 16:26:47 -26.096738 0.0000 BFGS: 108 16:26:47 -26.096738 0.0000 BFGS: 109 16:26:47 -26.096738 0.0000 Minimization converged after 109 steps. Maximum force component: 2.0183803661333773e-09 eV/Angstrom Maximum stress component: 3.4842080643555336e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.71913030e-35 6.16054924e-01 2.50000000e-01] [5.12314716e-35 3.83945076e-01 7.50000000e-01] [5.00000000e-01 1.16054924e-01 2.50000000e-01] [5.00000000e-01 8.83945076e-01 7.50000000e-01] [3.72982420e-01 3.29234067e-01 2.50000000e-01] [6.27017580e-01 6.70765933e-01 7.50000000e-01] [6.27017580e-01 3.29234067e-01 2.50000000e-01] [3.72982420e-01 6.70765933e-01 7.50000000e-01] [8.72982420e-01 8.29234067e-01 2.50000000e-01] [1.27017580e-01 1.70765933e-01 7.50000000e-01] [1.27017580e-01 8.29234067e-01 2.50000000e-01] [8.72982420e-01 1.70765933e-01 7.50000000e-01]] cellpar = Cell([[8.783090631847374, -2.637964578590917e-36, 0.0], [-4.5842562856623376e-35, 3.536508873464064, 0.0], [0.0, 0.0, 5.2806891645570015]]) forces = [[-2.61635789e-44 2.01838037e-09 0.00000000e+00] [ 2.61635789e-44 -2.01838037e-09 0.00000000e+00] [-2.61635789e-44 2.01838037e-09 6.50895193e-32] [ 2.61635789e-44 -2.01838037e-09 -6.50895193e-32] [ 8.91974509e-10 -1.02655771e-09 0.00000000e+00] [-8.91974509e-10 1.02655771e-09 6.50895193e-32] [-8.91974509e-10 -1.02655771e-09 -3.25447596e-32] [ 8.91974509e-10 1.02655771e-09 3.25447596e-32] [ 8.91974509e-10 -1.02655771e-09 0.00000000e+00] [-8.91974509e-10 1.02655771e-09 6.50895193e-32] [-8.91974509e-10 -1.02655771e-09 -6.50895193e-32] [ 8.91974509e-10 1.02655771e-09 6.50895193e-32]] stress = [ 3.07179711e-11 3.48420806e-11 -5.09668454e-13 0.00000000e+00 0.00000000e+00 7.93648754e-34] energy per atom = -2.0676465692899257 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0