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 14:47:31 -192.893255 7.117827 BFGS: 1 14:47:31 -194.543556 7.387377 BFGS: 2 14:47:32 -196.480505 5.359463 BFGS: 3 14:47:32 -197.215859 4.562216 BFGS: 4 14:47:33 -197.560027 4.046440 BFGS: 5 14:47:33 -195.549371 8.400760 BFGS: 6 14:47:34 -197.530210 4.192200 BFGS: 7 14:47:34 -196.344534 10.542515 BFGS: 8 14:47:34 -197.687512 3.223861 BFGS: 9 14:47:35 -197.434785 5.701663 BFGS: 10 14:47:35 -197.769822 2.529015 BFGS: 11 14:47:35 -197.458420 4.915335 BFGS: 12 14:47:35 -197.870351 1.591608 BFGS: 13 14:47:36 -197.881875 1.099246 BFGS: 14 14:47:36 -197.911482 0.529312 BFGS: 15 14:47:36 -197.921262 0.790303 BFGS: 16 14:47:37 -197.927131 0.367247 BFGS: 17 14:47:37 -197.932014 0.350806 BFGS: 18 14:47:37 -197.935165 0.406303 BFGS: 19 14:47:37 -197.939482 0.477363 BFGS: 20 14:47:37 -197.811716 3.859744 BFGS: 21 14:47:38 -197.944403 0.389107 BFGS: 22 14:47:38 -197.947901 0.385859 BFGS: 23 14:47:38 -197.952849 0.759509 BFGS: 24 14:47:39 -197.956986 0.312953 BFGS: 25 14:47:39 -197.956429 0.494213 BFGS: 26 14:47:39 -197.958667 0.084489 BFGS: 27 14:47:39 -197.959022 0.069186 BFGS: 28 14:47:39 -197.959184 0.058510 BFGS: 29 14:47:40 -197.959319 0.082569 BFGS: 30 14:47:40 -197.959535 0.098638 BFGS: 31 14:47:40 -197.960493 0.134509 BFGS: 32 14:47:40 -197.961441 0.149692 BFGS: 33 14:47:40 -197.962040 0.078875 BFGS: 34 14:47:41 -197.962159 0.014717 BFGS: 35 14:47:41 -197.962168 0.006286 BFGS: 36 14:47:41 -197.962168 0.002364 BFGS: 37 14:47:41 -197.962168 0.000446 BFGS: 38 14:47:41 -197.962168 0.000058 BFGS: 39 14:47:42 -197.962168 0.000005 BFGS: 40 14:47:42 -197.962168 0.000000 BFGS: 41 14:47:42 -197.962168 0.000000 BFGS: 42 14:47:42 -197.962168 0.000000 BFGS: 43 14:47:42 -197.962168 0.000000 BFGS: 44 14:47:42 -197.962168 0.000013 BFGS: 45 14:47:43 -197.962168 0.000001 BFGS: 46 14:47:43 -197.962168 0.000013 BFGS: 47 14:47:43 -197.962168 0.000000 BFGS: 48 14:47:43 -197.962168 0.000000 BFGS: 49 14:47:43 -197.962168 0.000000 BFGS: 50 14:47:44 -197.962168 0.000013 BFGS: 51 14:47:44 -197.962168 0.000000 BFGS: 52 14:47:44 -197.962168 0.000000 BFGS: 53 14:47:44 -197.962168 0.000000 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