element(s): ['C'] AFLOW prototype label: A_oP16_62_4c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299'] model name: Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.80509054 0.25 0.07436885] [0.18951676 0.25 0.70009446] [0.5207376 0.25 0.90843723] [0.46345886 0.25 0.56850299]] spacegroup = 62 cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]] ========================================= Step Time Energy fmax BFGS: 0 16:58:31 -128.794597 8.9092 BFGS: 1 16:58:31 -130.425998 9.1824 BFGS: 2 16:58:31 -131.850053 9.1255 BFGS: 3 16:58:32 -132.682042 4.7305 BFGS: 4 16:58:32 -133.668580 3.2741 BFGS: 5 16:58:32 -134.650631 2.9735 BFGS: 6 16:58:32 -134.816997 5.5523 BFGS: 7 16:58:32 -134.988645 3.1913 BFGS: 8 16:58:32 -135.384434 1.4951 BFGS: 9 16:58:32 -135.427217 1.2812 BFGS: 10 16:58:32 -135.450365 0.8806 BFGS: 11 16:58:32 -135.457904 1.4982 BFGS: 12 16:58:32 -135.480289 0.6401 BFGS: 13 16:58:32 -135.492467 0.4027 BFGS: 14 16:58:33 -135.498255 0.4407 BFGS: 15 16:58:33 -135.501927 0.3338 BFGS: 16 16:58:33 -135.505846 0.2824 BFGS: 17 16:58:33 -135.511976 0.2591 BFGS: 18 16:58:33 -135.515734 0.2001 BFGS: 19 16:58:33 -135.522162 0.3104 BFGS: 20 16:58:33 -135.528020 0.3370 BFGS: 21 16:58:33 -135.533528 0.3028 BFGS: 22 16:58:33 -135.538100 0.2659 BFGS: 23 16:58:33 -135.541835 0.2147 BFGS: 24 16:58:33 -135.544272 0.2009 BFGS: 25 16:58:34 -135.545542 0.1303 BFGS: 26 16:58:34 -135.546194 0.0701 BFGS: 27 16:58:34 -135.546459 0.0504 BFGS: 28 16:58:34 -135.546611 0.0339 BFGS: 29 16:58:34 -135.546688 0.0455 BFGS: 30 16:58:34 -135.546877 0.0778 BFGS: 31 16:58:34 -135.547151 0.1009 BFGS: 32 16:58:34 -135.547499 0.0925 BFGS: 33 16:58:34 -135.547701 0.0489 BFGS: 34 16:58:34 -135.547747 0.0144 BFGS: 35 16:58:35 -135.547750 0.0018 BFGS: 36 16:58:35 -135.547750 0.0005 BFGS: 37 16:58:35 -135.547750 0.0005 BFGS: 38 16:58:35 -135.547750 0.0002 BFGS: 39 16:58:35 -135.547750 0.0000 BFGS: 40 16:58:35 -135.547750 0.0000 BFGS: 41 16:58:35 -135.547750 0.0000 BFGS: 42 16:58:35 -135.547750 0.0000 BFGS: 43 16:58:35 -135.547750 0.0000 BFGS: 44 16:58:35 -135.547750 0.0000 BFGS: 45 16:58:35 -135.547750 0.0000 BFGS: 46 16:58:35 -135.547750 0.0000 BFGS: 47 16:58:36 -135.547750 0.0000 Minimization converged after 47 steps. Maximum force component: 4.924037362858585e-09 eV/Angstrom Maximum stress component: 1.5482800073786473e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.79521356 0.25 0.08380453] [0.70478644 0.75 0.58380453] [0.20478644 0.75 0.91619547] [0.29521356 0.25 0.41619547] [0.20050267 0.25 0.7100506 ] [0.29949733 0.75 0.2100506 ] [0.79949733 0.75 0.2899494 ] [0.70050267 0.25 0.7899494 ] [0.52315637 0.25 0.9117927 ] [0.97684363 0.75 0.4117927 ] [0.47684363 0.75 0.0882073 ] [0.02315637 0.25 0.5882073 ] [0.46357613 0.25 0.57046537] [0.03642387 0.75 0.07046537] [0.53642387 0.75 0.42953463] [0.96357613 0.25 0.92953463]] cellpar = Cell([[9.399867590995441, 3.287455107627034e-36, 0.0], [-1.243288362184436e-35, 2.542567415799973, 0.0], [0.0, 0.0, 4.234911477810049]]) forces = [[ 4.10788205e-09 1.43666682e-45 -4.92403736e-09] [-4.10788205e-09 -1.00286602e-30 -4.92403736e-09] [-4.10788205e-09 -2.00573203e-30 4.92403736e-09] [ 4.10788205e-09 2.00573203e-30 4.92403736e-09] [ 1.26396691e-09 1.00286602e-30 -2.88681848e-09] [-1.26396691e-09 1.00286602e-30 -2.88681848e-09] [-1.26396691e-09 -3.00859805e-30 2.88681848e-09] [ 1.26396691e-09 -2.00573203e-30 2.88681848e-09] [-1.62283842e-09 6.01719610e-30 9.11099664e-10] [ 1.62283842e-09 4.01146407e-30 9.11099664e-10] [ 1.62283842e-09 -6.01719610e-30 -9.11099664e-10] [-1.62283842e-09 -4.01146407e-30 -9.11099664e-10] [-4.77929165e-09 -1.67148171e-45 1.51360339e-09] [ 4.77929165e-09 1.00286602e-30 1.51360339e-09] [ 4.77929165e-09 2.00573203e-30 -1.51360339e-09] [-4.77929165e-09 -1.00286602e-30 -1.51360339e-09]] stress = [-1.37243113e-09 -1.54828001e-09 -1.26830132e-09 0.00000000e+00 0.00000000e+00 -1.65035064e-32] energy per atom = -8.296988190789305 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0