element(s): ['B', 'C'] AFLOW prototype label: AB5_hP6_156_a_a2b2c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5522', '2.5035656', '0.006569931', '0.25991942', '0.66435996', '0.89980216', '0.33839924', '0.5819493'] model name: Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.00656993] [0. 0. 0.25991942] [0.33333333 0.66666667 0.66435996] [0.33333333 0.66666667 0.89980216] [0.66666667 0.33333333 0.33839924] [0.66666667 0.33333333 0.5819493 ]] spacegroup = 156 cell = [[2.5522, 0, 0], [-1.2761, 2.2102700355386, 0], [0, 0, 6.3896]] ========================================= Step Time Energy fmax BFGS: 0 16:11:10 -47.872847 6.844107 BFGS: 1 16:11:10 -48.397254 3.932287 BFGS: 2 16:11:10 -48.384103 8.790471 BFGS: 3 16:11:10 -48.559718 4.394184 BFGS: 4 16:11:10 -48.620661 2.740264 BFGS: 5 16:11:10 -48.584773 7.772442 BFGS: 6 16:11:10 -48.638926 3.921981 BFGS: 7 16:11:10 -48.461084 3.333395 BFGS: 8 16:11:10 -48.582674 2.651392 BFGS: 9 16:11:10 -48.253125 11.835819 BFGS: 10 16:11:11 -48.626179 2.009574 BFGS: 11 16:11:11 -48.662953 2.500070 BFGS: 12 16:11:11 -48.298810 13.435103 BFGS: 13 16:11:11 -48.692789 1.894145 BFGS: 14 16:11:11 -48.704995 1.326507 BFGS: 15 16:11:11 -48.709761 0.514466 BFGS: 16 16:11:11 -48.709911 0.818767 BFGS: 17 16:11:11 -48.711783 0.324882 BFGS: 18 16:11:11 -48.712478 0.152961 BFGS: 19 16:11:11 -48.713128 0.341584 BFGS: 20 16:11:11 -48.713979 0.372076 BFGS: 21 16:11:11 -48.714990 0.328095 BFGS: 22 16:11:11 -48.715302 0.356058 BFGS: 23 16:11:11 -48.715559 0.091965 BFGS: 24 16:11:12 -48.715599 0.035644 BFGS: 25 16:11:12 -48.715602 0.009772 BFGS: 26 16:11:12 -48.715600 0.009204 BFGS: 27 16:11:12 -48.715594 0.011766 BFGS: 28 16:11:12 -48.715645 0.092111 BFGS: 29 16:11:12 -48.716759 0.324702 BFGS: 30 16:11:12 -48.720862 0.617349 BFGS: 31 16:11:12 -48.733418 0.650091 BFGS: 32 16:11:12 -48.645062 4.586744 BFGS: 33 16:11:12 -48.743268 1.022520 BFGS: 34 16:11:12 -48.741546 1.640074 BFGS: 35 16:11:12 -48.744422 0.204165 BFGS: 36 16:11:12 -48.744796 0.311346 BFGS: 37 16:11:13 -48.746309 1.104765 BFGS: 38 16:11:13 -48.747183 0.414558 BFGS: 39 16:11:13 -48.747639 0.186797 BFGS: 40 16:11:13 -48.747734 0.038659 BFGS: 41 16:11:13 -48.747741 0.014018 BFGS: 42 16:11:13 -48.747742 0.004570 BFGS: 43 16:11:13 -48.747741 0.001734 BFGS: 44 16:11:13 -48.747741 0.000402 BFGS: 45 16:11:13 -48.747741 0.000056 BFGS: 46 16:11:13 -48.747741 0.000003 BFGS: 47 16:11:13 -48.747741 0.000001 BFGS: 48 16:11:13 -48.747741 0.000000 BFGS: 49 16:11:13 -48.747741 0.000000 BFGS: 50 16:11:14 -48.747741 0.000000 BFGS: 51 16:11:14 -48.747741 0.000000 BFGS: 52 16:11:14 -48.747741 0.000000 BFGS: 53 16:11:14 -48.747741 0.000000 BFGS: 54 16:11:14 -48.747741 0.000000 BFGS: 55 16:11:14 -48.747741 0.000000 BFGS: 56 16:11:14 -48.747741 0.000000 BFGS: 57 16:11:14 -48.747741 0.000000 BFGS: 58 16:11:14 -48.747741 0.000000 Minimization converged after 58 steps. Maximum force component: 6.10076814295598e-09 eV/Angstrom Maximum stress component: 4.84421372538824e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 7.13827478e-51 1.21439115e-02] [4.93519548e-34 0.00000000e+00 2.55292288e-01] [3.33333333e-01 6.66666667e-01 6.76710478e-01] [3.33333333e-01 6.66666667e-01 8.86743151e-01] [6.66666667e-01 3.33333333e-01 3.27354328e-01] [6.66666667e-01 3.33333333e-01 5.92755854e-01]] cellpar = Cell([[2.538375401492497, 1.6537951296603337e-19, -3.34948008627531e-39], [-1.2691877007462484, 2.1982975820340243, 8.474831719774458e-38], [-8.71635517962535e-39, -3.4035555224743254e-36, 6.477252749005503]]) forces = [[-1.97397719e-48 -7.70797061e-46 1.46689171e-09] [-3.90671158e-48 -1.52548967e-45 2.90313529e-09] [-8.20972472e-48 -3.20572686e-45 6.10076814e-09] [ 3.46652353e-48 1.35360539e-45 -2.57602503e-09] [ 5.29275920e-48 2.06671245e-45 -3.93312782e-09] [ 1.33495008e-30 -1.15610068e-30 -3.96162945e-09]] stress = [-2.95120298e-10 -2.95120298e-10 -4.84421373e-10 2.31464616e-45 8.48158591e-46 -5.13222441e-26] energy per atom = -7.953790596799403 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0