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 19:27:45 -24.319804 2.690516 BFGS: 1 19:27:45 -25.307310 1.605595 BFGS: 2 19:27:45 -23.507784 9.635496 BFGS: 3 19:27:46 -25.374361 0.516915 BFGS: 4 19:27:46 -25.388115 0.203737 BFGS: 5 19:27:46 -25.397088 0.177865 BFGS: 6 19:27:46 -25.398130 0.177962 BFGS: 7 19:27:46 -25.404821 0.296956 BFGS: 8 19:27:46 -25.414900 0.562988 BFGS: 9 19:27:47 -25.425661 0.717938 BFGS: 10 19:27:47 -25.437277 0.823130 BFGS: 11 19:27:47 -25.449538 0.901098 BFGS: 12 19:27:47 -25.462274 0.961954 BFGS: 13 19:27:47 -25.475372 1.010966 BFGS: 14 19:27:48 -25.488749 1.051186 BFGS: 15 19:27:48 -25.502344 1.084532 BFGS: 16 19:27:48 -25.516109 1.112277 BFGS: 17 19:27:48 -25.530004 1.135301 BFGS: 18 19:27:48 -25.543996 1.154232 BFGS: 19 19:27:49 -25.558056 1.169526 BFGS: 20 19:27:49 -25.572158 1.181513 BFGS: 21 19:27:49 -25.586278 1.190432 BFGS: 22 19:27:49 -25.600393 1.196453 BFGS: 23 19:27:49 -25.614481 1.199689 BFGS: 24 19:27:50 -25.628523 1.200207 BFGS: 25 19:27:50 -25.642498 1.198034 BFGS: 26 19:27:50 -25.656386 1.193168 BFGS: 27 19:27:50 -25.670166 1.185571 BFGS: 28 19:27:51 -25.683816 1.175180 BFGS: 29 19:27:51 -25.697316 1.161905 BFGS: 30 19:27:51 -25.710642 1.145631 BFGS: 31 19:27:51 -25.723769 1.126213 BFGS: 32 19:27:51 -25.736671 1.103481 BFGS: 33 19:27:52 -25.749318 1.077238 BFGS: 34 19:27:52 -25.761679 1.047254 BFGS: 35 19:27:52 -25.773717 1.013267 BFGS: 36 19:27:52 -25.785393 0.974976 BFGS: 37 19:27:52 -25.796661 0.932039 BFGS: 38 19:27:52 -25.807471 0.884068 BFGS: 39 19:27:53 -25.817763 0.830615 BFGS: 40 19:27:53 -25.827473 0.771166 BFGS: 41 19:27:53 -25.836522 0.705116 BFGS: 42 19:27:53 -25.844823 0.631745 BFGS: 43 19:27:53 -25.852273 0.550168 BFGS: 44 19:27:54 -25.858756 0.459237 BFGS: 45 19:27:54 -25.864133 0.357346 BFGS: 46 19:27:54 -25.868240 0.241948 BFGS: 47 19:27:54 -25.870878 0.143674 BFGS: 48 19:27:54 -25.871795 0.052315 BFGS: 49 19:27:54 -25.872037 0.051879 BFGS: 50 19:27:55 -25.873262 0.177715 BFGS: 51 19:27:55 -25.874391 0.241465 BFGS: 52 19:27:55 -25.877346 0.317182 BFGS: 53 19:27:55 -25.881282 0.340570 BFGS: 54 19:27:56 -25.886484 0.325751 BFGS: 55 19:27:56 -25.891814 0.288368 BFGS: 56 19:27:56 -25.895808 0.250440 BFGS: 57 19:27:56 -25.899030 0.212084 BFGS: 58 19:27:57 -25.901650 0.171937 BFGS: 59 19:27:57 -25.903722 0.129277 BFGS: 60 19:27:57 -25.905266 0.093526 BFGS: 61 19:27:57 -25.906310 0.057475 BFGS: 62 19:27:57 -25.906981 0.070612 BFGS: 63 19:27:58 -25.907514 0.100438 BFGS: 64 19:27:58 -25.909432 0.169219 BFGS: 65 19:27:58 -25.912169 0.235109 BFGS: 66 19:27:58 -25.915708 0.296159 BFGS: 67 19:27:59 -25.919865 0.352243 BFGS: 68 19:27:59 -25.924451 0.404395 BFGS: 69 19:27:59 -25.929328 0.453738 BFGS: 70 19:27:59 -25.934428 0.501102 BFGS: 71 19:28:00 -25.939734 0.547098 BFGS: 72 19:28:00 -25.945258 0.592228 BFGS: 73 19:28:00 -25.951040 0.636974 BFGS: 74 19:28:00 -25.957145 0.681895 BFGS: 75 19:28:01 -25.963691 0.727784 BFGS: 76 19:28:01 -25.970898 0.775996 BFGS: 77 19:28:01 -25.979240 0.829919 BFGS: 78 19:28:01 -25.990035 0.912796 BFGS: 79 19:28:02 -26.000462 0.984289 BFGS: 80 19:28:02 -26.010357 1.003261 BFGS: 81 19:28:02 -26.022416 0.968263 BFGS: 82 19:28:02 -26.036270 0.884634 BFGS: 83 19:28:03 -26.050737 0.759074 BFGS: 84 19:28:03 -26.064237 0.599885 BFGS: 85 19:28:03 -26.075275 0.418454 BFGS: 86 19:28:03 -26.082852 0.227597 BFGS: 87 19:28:04 -26.086508 0.052621 BFGS: 88 19:28:04 -26.086899 0.034560 BFGS: 89 19:28:04 -26.087008 0.033247 BFGS: 90 19:28:04 -26.087123 0.035491 BFGS: 91 19:28:04 -26.087207 0.036474 BFGS: 92 19:28:05 -26.087354 0.037696 BFGS: 93 19:28:05 -26.087667 0.038997 BFGS: 94 19:28:05 -26.088432 0.039297 BFGS: 95 19:28:05 -26.090093 0.033417 BFGS: 96 19:28:06 -26.091965 0.024569 BFGS: 97 19:28:06 -26.093805 0.022729 BFGS: 98 19:28:06 -26.095354 0.017398 BFGS: 99 19:28:06 -26.096386 0.009796 BFGS: 100 19:28:06 -26.096734 0.003539 BFGS: 101 19:28:07 -26.096737 0.000818 BFGS: 102 19:28:07 -26.096738 0.000773 BFGS: 103 19:28:07 -26.096738 0.000223 BFGS: 104 19:28:07 -26.096738 0.000025 BFGS: 105 19:28:08 -26.096738 0.000001 BFGS: 106 19:28:08 -26.096738 0.000000 BFGS: 107 19:28:08 -26.096738 0.000000 BFGS: 108 19:28:08 -26.096738 0.000000 BFGS: 109 19:28:08 -26.096738 0.000000 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 ===============================================