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_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_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 16:58:32 -119.315195 6.0014 BFGS: 1 16:58:32 -121.843291 12.6050 BFGS: 2 16:58:32 -122.075366 9.7154 BFGS: 3 16:58:32 -123.042727 5.1486 BFGS: 4 16:58:32 -122.474942 7.8919 BFGS: 5 16:58:33 -123.340146 3.3132 BFGS: 6 16:58:33 -123.263912 3.6487 BFGS: 7 16:58:33 -123.509307 1.1534 BFGS: 8 16:58:33 -123.467947 2.4253 BFGS: 9 16:58:33 -123.536050 0.4365 BFGS: 10 16:58:33 -123.540088 0.2039 BFGS: 11 16:58:33 -123.543105 0.2298 BFGS: 12 16:58:34 -123.544867 0.1967 BFGS: 13 16:58:34 -123.547742 0.2247 BFGS: 14 16:58:34 -123.550176 0.2769 BFGS: 15 16:58:34 -123.554834 0.3190 BFGS: 16 16:58:34 -123.559224 0.2875 BFGS: 17 16:58:34 -123.561953 0.1996 BFGS: 18 16:58:34 -123.563381 0.0600 BFGS: 19 16:58:34 -123.563534 0.0198 BFGS: 20 16:58:35 -123.563584 0.0225 BFGS: 21 16:58:35 -123.563613 0.0149 BFGS: 22 16:58:35 -123.563620 0.0104 BFGS: 23 16:58:35 -123.563622 0.0069 BFGS: 24 16:58:35 -123.563626 0.0068 BFGS: 25 16:58:35 -123.563635 0.0138 BFGS: 26 16:58:35 -123.563648 0.0179 BFGS: 27 16:58:35 -123.563660 0.0138 BFGS: 28 16:58:35 -123.563666 0.0049 BFGS: 29 16:58:36 -123.563667 0.0018 BFGS: 30 16:58:36 -123.563667 0.0025 BFGS: 31 16:58:36 -123.563668 0.0029 BFGS: 32 16:58:36 -123.563669 0.0021 BFGS: 33 16:58:36 -123.563669 0.0006 BFGS: 34 16:58:36 -123.563669 0.0001 BFGS: 35 16:58:36 -123.563669 0.0000 BFGS: 36 16:58:36 -123.563669 0.0000 BFGS: 37 16:58:36 -123.563669 0.0000 BFGS: 38 16:58:36 -123.563669 0.0000 Minimization converged after 38 steps. Maximum force component: 8.30433962916867e-10 eV/Angstrom Maximum stress component: 2.224765127269949e-10 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 = [[0.80134972 0.25 0.08535704] [0.69865028 0.75 0.58535704] [0.19865028 0.75 0.91464296] [0.30134972 0.25 0.41464296] [0.19243403 0.25 0.69988683] [0.30756597 0.75 0.19988683] [0.80756597 0.75 0.30011317] [0.69243403 0.25 0.80011317] [0.52530869 0.25 0.9112341 ] [0.97469131 0.75 0.4112341 ] [0.47469131 0.75 0.0887659 ] [0.02530869 0.25 0.5887659 ] [0.46065263 0.25 0.56635859] [0.03934737 0.75 0.06635859] [0.53934737 0.75 0.43364141] [0.96065263 0.25 0.93364141]] cellpar = Cell([[9.053365878787842, -2.925506897124412e-35, 0.0], [1.1194180421629799e-35, 2.570646599885871, 0.0], [0.0, 0.0, 4.203320968729962]]) forces = [[ 4.10091891e-11 -5.06970651e-31 5.23923698e-10] [-4.10091891e-11 -5.06970651e-31 5.23923698e-10] [-4.10091891e-11 1.32517195e-46 -5.23923698e-10] [ 4.10091891e-11 -1.32517195e-46 -5.23923698e-10] [-8.30433963e-10 -5.06970651e-31 7.14357987e-10] [ 8.30433963e-10 6.33713314e-31 7.14357987e-10] [ 8.30433963e-10 -2.68346637e-45 -7.14357987e-10] [-8.30433963e-10 2.53485325e-31 -7.14357987e-10] [-2.25847121e-10 2.53485325e-31 -8.13842819e-11] [ 2.25847121e-10 -7.29802947e-46 -8.13842819e-11] [ 2.25847121e-10 -7.29802947e-46 8.13842819e-11] [-2.25847121e-10 7.29802947e-46 8.13842819e-11] [ 5.56565792e-10 -1.26742663e-31 -5.92702726e-12] [-5.56565792e-10 -2.53485325e-31 -5.92702726e-12] [-5.56565792e-10 -1.26742663e-31 5.92702726e-12] [ 5.56565792e-10 2.53485325e-31 5.92702726e-12]] stress = [ 5.07819433e-11 2.22476513e-10 1.34209783e-10 0.00000000e+00 0.00000000e+00 -1.43027322e-46] energy per atom = -7.625053047427063 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0