element(s): ['B', 'C'] AFLOW prototype label: AB7_hR8_160_a_7a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5374031', '10.061618', '0.80236635', '0.91079565', '0.73917695', '0.55622539', '0.49729438', '0.38542177', '0.32475889', '0.97114062'] 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', 'C', 'C'] representative atom coordinates = [[0. 0. 0.80236635] [0. 0. 0.91079565] [0. 0. 0.73917695] [0. 0. 0.55622539] [0. 0. 0.49729438] [0. 0. 0.38542177] [0. 0. 0.32475889] [0. 0. 0.97114062]] spacegroup = 160 cell = [[2.5374, 0, 0], [-1.2687, 2.1974528595626, 0], [0, 0, 25.5304]] ========================================= Step Time Energy fmax BFGS: 0 09:31:39 -192.893255 7.1178 BFGS: 1 09:31:39 -194.543556 7.3874 BFGS: 2 09:31:39 -196.480505 5.3595 BFGS: 3 09:31:39 -197.215859 4.5622 BFGS: 4 09:31:40 -197.560027 4.0464 BFGS: 5 09:31:40 -195.549371 8.4008 BFGS: 6 09:31:40 -197.530210 4.1922 BFGS: 7 09:31:40 -196.344534 10.5425 BFGS: 8 09:31:41 -197.687512 3.2239 BFGS: 9 09:31:41 -197.434785 5.7017 BFGS: 10 09:31:41 -197.769822 2.5290 BFGS: 11 09:31:41 -197.458420 4.9153 BFGS: 12 09:31:41 -197.870351 1.5916 BFGS: 13 09:31:41 -197.881875 1.0992 BFGS: 14 09:31:42 -197.911482 0.5293 BFGS: 15 09:31:42 -197.921262 0.7903 BFGS: 16 09:31:42 -197.927131 0.3672 BFGS: 17 09:31:42 -197.932014 0.3508 BFGS: 18 09:31:42 -197.935165 0.4063 BFGS: 19 09:31:42 -197.939482 0.4774 BFGS: 20 09:31:43 -197.811716 3.8597 BFGS: 21 09:31:43 -197.944403 0.3891 BFGS: 22 09:31:43 -197.947901 0.3859 BFGS: 23 09:31:43 -197.952849 0.7595 BFGS: 24 09:31:43 -197.956986 0.3130 BFGS: 25 09:31:43 -197.956429 0.4942 BFGS: 26 09:31:43 -197.958667 0.0845 BFGS: 27 09:31:44 -197.959022 0.0692 BFGS: 28 09:31:44 -197.959184 0.0585 BFGS: 29 09:31:44 -197.959319 0.0826 BFGS: 30 09:31:44 -197.959535 0.0986 BFGS: 31 09:31:44 -197.960493 0.1345 BFGS: 32 09:31:44 -197.961441 0.1497 BFGS: 33 09:31:45 -197.962040 0.0789 BFGS: 34 09:31:45 -197.962159 0.0147 BFGS: 35 09:31:45 -197.962168 0.0063 BFGS: 36 09:31:45 -197.962168 0.0024 BFGS: 37 09:31:45 -197.962168 0.0004 BFGS: 38 09:31:45 -197.962168 0.0001 BFGS: 39 09:31:45 -197.962168 0.0000 BFGS: 40 09:31:46 -197.962168 0.0000 BFGS: 41 09:31:46 -197.962168 0.0000 BFGS: 42 09:31:46 -197.962168 0.0000 BFGS: 43 09:31:46 -197.962168 0.0000 BFGS: 44 09:31:46 -197.962168 0.0000 BFGS: 45 09:31:46 -197.962168 0.0000 BFGS: 46 09:31:47 -197.962168 0.0000 BFGS: 47 09:31:47 -197.962168 0.0000 BFGS: 48 09:31:47 -197.962168 0.0000 BFGS: 49 09:31:47 -197.962168 0.0000 BFGS: 50 09:31:47 -197.962168 0.0000 BFGS: 51 09:31:47 -197.962168 0.0000 BFGS: 52 09:31:47 -197.962168 0.0000 BFGS: 53 09:31:48 -197.962168 0.0000 Minimization converged after 53 steps. Maximum force component: 8.520021773539883e-09 eV/Angstrom Maximum stress component: 5.754336145693382e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0. 0. 0.80280332] [0.66666667 0.33333333 0.13613665] [0.33333333 0.66666667 0.46946999] [0. 0. 0.90868771] [0.66666667 0.33333333 0.24202104] [0.33333333 0.66666667 0.57535438] [0. 0. 0.74003577] [0.66666667 0.33333333 0.0733691 ] [0.33333333 0.66666667 0.40670243] [0. 0. 0.55257393] [0.66666667 0.33333333 0.88590726] [0.33333333 0.66666667 0.21924059] [0. 0. 0.49953418] [0.66666667 0.33333333 0.83286752] [0.33333333 0.66666667 0.16620085] [0. 0. 0.38772643] [0.66666667 0.33333333 0.72105977] [0.33333333 0.66666667 0.0543931 ] [0. 0. 0.32463666] [0.66666667 0.33333333 0.65796999] [0.33333333 0.66666667 0.99130332] [0. 0. 0.971182 ] [0.66666667 0.33333333 0.30451534] [0.33333333 0.66666667 0.63784867]] cellpar = Cell([[2.555536007445277, 3.7402063964690715e-18, 1.9135095769723506e-17], [-1.2777680037226384, 2.21315910273347, 5.2075803399326834e-17], [1.936834780579732e-16, 7.194875792454439e-16, 25.581392151468233]]) forces = [[-6.23138738e-26 -2.31481067e-25 -8.23031297e-09] [-6.23138668e-26 -2.31481067e-25 -8.23031297e-09] [-6.23138738e-26 -2.31481067e-25 -8.23031297e-09] [ 1.35111100e-26 5.01915532e-26 1.78455456e-09] [ 1.35109981e-26 5.01915532e-26 1.78455456e-09] [ 1.35109981e-26 5.01915532e-26 1.78455456e-09] [-6.45073357e-26 -2.39629251e-25 -8.52002177e-09] [-6.45073357e-26 -2.39629251e-25 -8.52002177e-09] [-6.45073357e-26 -2.39629251e-25 -8.52002177e-09] [ 1.37415451e-26 5.10459281e-26 1.81494567e-09] [ 1.37416571e-26 5.10459281e-26 1.81494567e-09] [ 1.37415451e-26 5.10459281e-26 1.81494567e-09] [ 6.27262303e-26 2.33013386e-25 8.28479113e-09] [ 6.27262863e-26 2.33013386e-25 8.28479113e-09] [ 6.27262303e-26 2.33013386e-25 8.28479113e-09] [ 2.19118844e-26 8.13973852e-26 2.89408531e-09] [ 2.19118844e-26 8.13973852e-26 2.89408531e-09] [ 2.19118844e-26 8.13973852e-26 2.89408531e-09] [ 2.16762936e-26 8.05222218e-26 2.86296886e-09] [ 2.16762936e-26 8.05222218e-26 2.86296886e-09] [ 2.16762936e-26 8.05222218e-26 2.86296886e-09] [-6.74613804e-27 -2.50602817e-26 -8.91018709e-10] [-6.74613804e-27 -2.50602817e-26 -8.91018709e-10] [-6.74613804e-27 -2.50602817e-26 -8.91018709e-10]] stress = [ 5.75433615e-10 5.75433615e-10 2.86260194e-10 -1.05885487e-25 1.35056747e-25 -8.99277016e-26] energy per atom = -8.076612459084549 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0