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 16:08:49 -128.794597 8.909176 BFGS: 1 16:08:50 -130.425998 9.182361 BFGS: 2 16:08:50 -131.850053 9.125470 BFGS: 3 16:08:50 -132.682042 4.730485 BFGS: 4 16:08:50 -133.668580 3.274062 BFGS: 5 16:08:50 -134.650631 2.973494 BFGS: 6 16:08:50 -134.816997 5.552255 BFGS: 7 16:08:50 -134.988645 3.191327 BFGS: 8 16:08:50 -135.384434 1.495082 BFGS: 9 16:08:50 -135.427217 1.281190 BFGS: 10 16:08:50 -135.450365 0.880588 BFGS: 11 16:08:50 -135.457904 1.498157 BFGS: 12 16:08:50 -135.480289 0.640109 BFGS: 13 16:08:50 -135.492467 0.402670 BFGS: 14 16:08:51 -135.498255 0.440720 BFGS: 15 16:08:51 -135.501927 0.333824 BFGS: 16 16:08:51 -135.505846 0.282369 BFGS: 17 16:08:51 -135.511976 0.259059 BFGS: 18 16:08:51 -135.515734 0.200107 BFGS: 19 16:08:51 -135.522162 0.310430 BFGS: 20 16:08:51 -135.528020 0.337006 BFGS: 21 16:08:51 -135.533528 0.302824 BFGS: 22 16:08:51 -135.538100 0.265866 BFGS: 23 16:08:51 -135.541835 0.214717 BFGS: 24 16:08:51 -135.544272 0.200932 BFGS: 25 16:08:51 -135.545542 0.130250 BFGS: 26 16:08:51 -135.546194 0.070057 BFGS: 27 16:08:51 -135.546459 0.050387 BFGS: 28 16:08:51 -135.546611 0.033852 BFGS: 29 16:08:52 -135.546688 0.045545 BFGS: 30 16:08:52 -135.546877 0.077833 BFGS: 31 16:08:52 -135.547151 0.100886 BFGS: 32 16:08:52 -135.547499 0.092503 BFGS: 33 16:08:52 -135.547701 0.048882 BFGS: 34 16:08:52 -135.547747 0.014378 BFGS: 35 16:08:52 -135.547750 0.001828 BFGS: 36 16:08:52 -135.547750 0.000525 BFGS: 37 16:08:52 -135.547750 0.000499 BFGS: 38 16:08:52 -135.547750 0.000172 BFGS: 39 16:08:52 -135.547750 0.000047 BFGS: 40 16:08:52 -135.547750 0.000028 BFGS: 41 16:08:52 -135.547750 0.000033 BFGS: 42 16:08:52 -135.547750 0.000042 BFGS: 43 16:08:53 -135.547750 0.000026 BFGS: 44 16:08:53 -135.547750 0.000007 BFGS: 45 16:08:53 -135.547750 0.000001 BFGS: 46 16:08:53 -135.547750 0.000000 BFGS: 47 16:08:53 -135.547750 0.000000 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, -3.6160907948676756e-35, 0.0], [-1.6630675645071164e-35, 2.542567415799973, 0.0], [0.0, 0.0, 4.234911477810049]]) forces = [[ 4.10788205e-09 -1.58028550e-44 -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 1.83857404e-44 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