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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== 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 17:10:19 -125.133571 15.444990 BFGS: 1 17:10:20 -127.835873 9.535339 BFGS: 2 17:10:20 -129.437089 6.358049 BFGS: 3 17:10:20 -131.199070 5.951868 BFGS: 4 17:10:20 -131.957058 9.082509 BFGS: 5 17:10:20 -133.019179 5.886546 BFGS: 6 17:10:20 -132.427676 6.611235 BFGS: 7 17:10:21 -133.097334 6.212328 BFGS: 8 17:10:21 -132.764420 7.162523 BFGS: 9 17:10:21 -133.256194 1.583536 BFGS: 10 17:10:22 -133.222195 2.783651 BFGS: 11 17:10:22 -133.277727 0.943939 BFGS: 12 17:10:23 -133.280692 0.630999 BFGS: 13 17:10:23 -133.283359 0.234245 BFGS: 14 17:10:23 -133.287458 0.311126 BFGS: 15 17:10:23 -133.291017 0.432949 BFGS: 16 17:10:23 -133.296208 0.320165 BFGS: 17 17:10:23 -133.299444 0.149810 BFGS: 18 17:10:24 -133.301372 0.146717 BFGS: 19 17:10:24 -133.302635 0.174076 BFGS: 20 17:10:25 -133.303640 0.140200 BFGS: 21 17:10:25 -133.304328 0.070400 BFGS: 22 17:10:26 -133.304635 0.056505 BFGS: 23 17:10:26 -133.304726 0.036971 BFGS: 24 17:10:26 -133.304755 0.016143 BFGS: 25 17:10:26 -133.304762 0.003537 BFGS: 26 17:10:27 -133.304763 0.002039 BFGS: 27 17:10:27 -133.304763 0.001683 BFGS: 28 17:10:27 -133.304764 0.001362 BFGS: 29 17:10:27 -133.304764 0.002689 BFGS: 30 17:10:28 -133.304764 0.003894 BFGS: 31 17:10:28 -133.304765 0.003529 BFGS: 32 17:10:28 -133.304765 0.001742 BFGS: 33 17:10:29 -133.304765 0.000551 BFGS: 34 17:10:29 -133.304765 0.000122 BFGS: 35 17:10:30 -133.304765 0.000043 BFGS: 36 17:10:30 -133.304765 0.000009 BFGS: 37 17:10:30 -133.304765 0.000001 BFGS: 38 17:10:31 -133.304765 0.000000 BFGS: 39 17:10:31 -133.304765 0.000000 BFGS: 40 17:10:31 -133.304765 0.000000 BFGS: 41 17:10:32 -133.304765 0.000000 Minimization converged after 41 steps. Maximum force component: 5.500319054246833e-09 eV/Angstrom Maximum stress component: 3.6570246936877644e-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 = [[0.79850506 0.25 0.08277359] [0.70149494 0.75 0.58277359] [0.20149494 0.75 0.91722641] [0.29850506 0.25 0.41722641] [0.19684924 0.25 0.70393046] [0.30315076 0.75 0.20393046] [0.80315076 0.75 0.29606954] [0.69684924 0.25 0.79606954] [0.52448392 0.25 0.91332466] [0.97551608 0.75 0.41332466] [0.47551608 0.75 0.08667534] [0.02448392 0.25 0.58667534] [0.4611522 0.25 0.56767622] [0.0388478 0.75 0.06767622] [0.5388478 0.75 0.43232378] [0.9611522 0.25 0.93232378]] cellpar = Cell([[9.110278077209744, 3.353469070425587e-35, 0.0], [-1.5131550159904065e-35, 2.55812420923067, 0.0], [0.0, 0.0, 4.243731135127001]]) forces = [[-2.30697254e-09 -8.49190440e-45 1.44707514e-09] [ 2.30697254e-09 -1.73422234e-31 1.44707514e-09] [ 2.30697254e-09 8.49190440e-45 -1.44707514e-09] [-2.30697254e-09 1.57656577e-31 -1.44707514e-09] [ 5.34097697e-10 1.96599938e-45 -7.22823890e-11] [-5.34097697e-10 6.30626306e-32 -7.22823890e-11] [-5.34097697e-10 -1.96599938e-45 7.22823890e-11] [ 5.34097697e-10 -6.30626306e-32 7.22823890e-11] [-1.64583765e-09 2.52250522e-31 4.14739593e-09] [ 1.64583765e-09 2.52250522e-31 4.14739593e-09] [ 1.64583765e-09 -2.52250522e-31 -4.14739593e-09] [-1.64583765e-09 -5.04501045e-31 -4.14739593e-09] [-3.72220066e-09 1.26125261e-31 5.50031905e-09] [ 3.72220066e-09 -1.26125261e-31 5.50031905e-09] [ 3.72220066e-09 -2.52250522e-31 -5.50031905e-09] [-3.72220066e-09 -1.26125261e-31 -5.50031905e-09]] stress = [2.04689455e-10 1.55250798e-10 3.65702469e-10 0.00000000e+00 0.00000000e+00 3.38491036e-32] energy per atom = -8.22331177954692 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0