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 17:10:19 -119.315195 6.001376 BFGS: 1 17:10:19 -121.843291 12.604985 BFGS: 2 17:10:19 -122.075366 9.715378 BFGS: 3 17:10:20 -123.042727 5.148600 BFGS: 4 17:10:20 -122.474942 7.891942 BFGS: 5 17:10:20 -123.340146 3.313217 BFGS: 6 17:10:21 -123.263912 3.648650 BFGS: 7 17:10:21 -123.509307 1.153447 BFGS: 8 17:10:21 -123.467947 2.425307 BFGS: 9 17:10:22 -123.536050 0.436480 BFGS: 10 17:10:22 -123.540088 0.203948 BFGS: 11 17:10:22 -123.543105 0.229773 BFGS: 12 17:10:23 -123.544867 0.196686 BFGS: 13 17:10:23 -123.547742 0.224721 BFGS: 14 17:10:23 -123.550176 0.276895 BFGS: 15 17:10:24 -123.554834 0.319013 BFGS: 16 17:10:24 -123.559224 0.287484 BFGS: 17 17:10:25 -123.561953 0.199635 BFGS: 18 17:10:26 -123.563381 0.060024 BFGS: 19 17:10:26 -123.563534 0.019848 BFGS: 20 17:10:26 -123.563584 0.022525 BFGS: 21 17:10:26 -123.563613 0.014893 BFGS: 22 17:10:27 -123.563620 0.010407 BFGS: 23 17:10:27 -123.563622 0.006883 BFGS: 24 17:10:27 -123.563626 0.006813 BFGS: 25 17:10:28 -123.563635 0.013847 BFGS: 26 17:10:28 -123.563648 0.017950 BFGS: 27 17:10:28 -123.563660 0.013800 BFGS: 28 17:10:29 -123.563666 0.004928 BFGS: 29 17:10:29 -123.563667 0.001836 BFGS: 30 17:10:29 -123.563667 0.002550 BFGS: 31 17:10:30 -123.563668 0.002911 BFGS: 32 17:10:30 -123.563669 0.002131 BFGS: 33 17:10:30 -123.563669 0.000641 BFGS: 34 17:10:31 -123.563669 0.000060 BFGS: 35 17:10:31 -123.563669 0.000003 BFGS: 36 17:10:31 -123.563669 0.000000 BFGS: 37 17:10:31 -123.563669 0.000000 BFGS: 38 17:10:32 -123.563669 0.000000 Minimization converged after 38 steps. Maximum force component: 8.306060179386919e-10 eV/Angstrom Maximum stress component: 2.2248774477518227e-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, 1.1253125649060414e-34, 0.0], [1.2568723833279063e-35, 2.5706465998858716, 0.0], [0.0, 0.0, 4.203320968729962]]) forces = [[ 4.08911678e-11 5.08267815e-46 5.23977924e-10] [-4.08911678e-11 -5.08267815e-46 5.23977924e-10] [-4.08911678e-11 -5.08267815e-46 -5.23977924e-10] [ 4.08911678e-11 5.08267815e-46 -5.23977924e-10] [-8.30606018e-10 3.16856657e-32 7.14305739e-10] [ 8.30606018e-10 1.03242418e-44 7.14305739e-10] [ 8.30606018e-10 -1.98035411e-32 -7.14305739e-10] [-8.30606018e-10 -1.03242418e-44 -7.14305739e-10] [-2.25911978e-10 -2.80803396e-45 -8.12312108e-11] [ 2.25911978e-10 2.80803396e-45 -8.12312108e-11] [ 2.25911978e-10 2.80803396e-45 8.12312108e-11] [-2.25911978e-10 -2.80803396e-45 8.12312108e-11] [ 5.56640035e-10 -6.33713314e-32 -5.73339262e-12] [-5.56640035e-10 -6.91890766e-45 -5.73339262e-12] [-5.56640035e-10 6.33713314e-32 5.73339262e-12] [ 5.56640035e-10 6.91890766e-45 5.73339262e-12]] stress = [5.07853832e-11 2.22487745e-10 1.34219790e-10 0.00000000e+00 0.00000000e+00 1.69479818e-32] energy per atom = -7.625053047427057 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0