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 15:19:40 -24.319804 2.6905 BFGS: 1 15:19:40 -25.307310 1.6056 BFGS: 2 15:19:40 -23.507784 9.6355 BFGS: 3 15:19:40 -25.374361 0.5169 BFGS: 4 15:19:40 -25.388115 0.2037 BFGS: 5 15:19:40 -25.397088 0.1779 BFGS: 6 15:19:41 -25.398130 0.1780 BFGS: 7 15:19:41 -25.404821 0.2970 BFGS: 8 15:19:41 -25.414900 0.5630 BFGS: 9 15:19:41 -25.425661 0.7179 BFGS: 10 15:19:41 -25.437277 0.8231 BFGS: 11 15:19:41 -25.449538 0.9011 BFGS: 12 15:19:41 -25.462274 0.9620 BFGS: 13 15:19:41 -25.475372 1.0110 BFGS: 14 15:19:41 -25.488749 1.0512 BFGS: 15 15:19:42 -25.502344 1.0845 BFGS: 16 15:19:42 -25.516109 1.1123 BFGS: 17 15:19:42 -25.530004 1.1353 BFGS: 18 15:19:42 -25.543996 1.1542 BFGS: 19 15:19:42 -25.558056 1.1695 BFGS: 20 15:19:42 -25.572158 1.1815 BFGS: 21 15:19:42 -25.586278 1.1904 BFGS: 22 15:19:43 -25.600393 1.1965 BFGS: 23 15:19:43 -25.614481 1.1997 BFGS: 24 15:19:43 -25.628523 1.2002 BFGS: 25 15:19:43 -25.642498 1.1980 BFGS: 26 15:19:43 -25.656386 1.1932 BFGS: 27 15:19:43 -25.670166 1.1856 BFGS: 28 15:19:43 -25.683816 1.1752 BFGS: 29 15:19:44 -25.697316 1.1619 BFGS: 30 15:19:44 -25.710642 1.1456 BFGS: 31 15:19:44 -25.723769 1.1262 BFGS: 32 15:19:44 -25.736671 1.1035 BFGS: 33 15:19:44 -25.749318 1.0772 BFGS: 34 15:19:44 -25.761679 1.0473 BFGS: 35 15:19:45 -25.773717 1.0133 BFGS: 36 15:19:45 -25.785393 0.9750 BFGS: 37 15:19:45 -25.796661 0.9320 BFGS: 38 15:19:45 -25.807471 0.8841 BFGS: 39 15:19:45 -25.817763 0.8306 BFGS: 40 15:19:46 -25.827473 0.7712 BFGS: 41 15:19:46 -25.836522 0.7051 BFGS: 42 15:19:46 -25.844823 0.6317 BFGS: 43 15:19:46 -25.852273 0.5502 BFGS: 44 15:19:46 -25.858756 0.4592 BFGS: 45 15:19:47 -25.864133 0.3573 BFGS: 46 15:19:47 -25.868240 0.2419 BFGS: 47 15:19:47 -25.870878 0.1437 BFGS: 48 15:19:47 -25.871795 0.0523 BFGS: 49 15:19:47 -25.872037 0.0519 BFGS: 50 15:19:48 -25.873262 0.1777 BFGS: 51 15:19:48 -25.874391 0.2415 BFGS: 52 15:19:48 -25.877346 0.3172 BFGS: 53 15:19:48 -25.881282 0.3406 BFGS: 54 15:19:49 -25.886484 0.3258 BFGS: 55 15:19:49 -25.891814 0.2884 BFGS: 56 15:19:49 -25.895808 0.2504 BFGS: 57 15:19:49 -25.899030 0.2121 BFGS: 58 15:19:49 -25.901650 0.1719 BFGS: 59 15:19:50 -25.903722 0.1293 BFGS: 60 15:19:50 -25.905266 0.0935 BFGS: 61 15:19:50 -25.906310 0.0575 BFGS: 62 15:19:50 -25.906981 0.0706 BFGS: 63 15:19:50 -25.907514 0.1004 BFGS: 64 15:19:50 -25.909432 0.1692 BFGS: 65 15:19:51 -25.912169 0.2351 BFGS: 66 15:19:51 -25.915708 0.2962 BFGS: 67 15:19:51 -25.919865 0.3522 BFGS: 68 15:19:51 -25.924451 0.4044 BFGS: 69 15:19:51 -25.929328 0.4537 BFGS: 70 15:19:51 -25.934428 0.5011 BFGS: 71 15:19:51 -25.939734 0.5471 BFGS: 72 15:19:52 -25.945258 0.5922 BFGS: 73 15:19:52 -25.951040 0.6370 BFGS: 74 15:19:52 -25.957145 0.6819 BFGS: 75 15:19:52 -25.963691 0.7278 BFGS: 76 15:19:52 -25.970898 0.7760 BFGS: 77 15:19:52 -25.979240 0.8299 BFGS: 78 15:19:53 -25.990035 0.9128 BFGS: 79 15:19:53 -26.000462 0.9843 BFGS: 80 15:19:53 -26.010357 1.0033 BFGS: 81 15:19:53 -26.022416 0.9683 BFGS: 82 15:19:53 -26.036270 0.8846 BFGS: 83 15:19:53 -26.050737 0.7591 BFGS: 84 15:19:54 -26.064237 0.5999 BFGS: 85 15:19:54 -26.075275 0.4185 BFGS: 86 15:19:54 -26.082852 0.2276 BFGS: 87 15:19:54 -26.086508 0.0526 BFGS: 88 15:19:54 -26.086899 0.0346 BFGS: 89 15:19:54 -26.087008 0.0332 BFGS: 90 15:19:55 -26.087123 0.0355 BFGS: 91 15:19:55 -26.087207 0.0365 BFGS: 92 15:19:55 -26.087354 0.0377 BFGS: 93 15:19:55 -26.087667 0.0390 BFGS: 94 15:19:55 -26.088432 0.0393 BFGS: 95 15:19:55 -26.090093 0.0334 BFGS: 96 15:19:56 -26.091965 0.0246 BFGS: 97 15:19:56 -26.093805 0.0227 BFGS: 98 15:19:56 -26.095354 0.0174 BFGS: 99 15:19:56 -26.096386 0.0098 BFGS: 100 15:19:56 -26.096734 0.0035 BFGS: 101 15:19:57 -26.096737 0.0008 BFGS: 102 15:19:57 -26.096738 0.0008 BFGS: 103 15:19:57 -26.096738 0.0002 BFGS: 104 15:19:57 -26.096738 0.0000 BFGS: 105 15:19:57 -26.096738 0.0000 BFGS: 106 15:19:58 -26.096738 0.0000 BFGS: 107 15:19:58 -26.096738 0.0000 BFGS: 108 15:19:58 -26.096738 0.0000 BFGS: 109 15:19:58 -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