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 18:00:09 -192.893255 7.117827 BFGS: 1 18:00:10 -194.543556 7.387377 BFGS: 2 18:00:10 -196.480505 5.359463 BFGS: 3 18:00:11 -197.215859 4.562216 BFGS: 4 18:00:12 -197.560027 4.046440 BFGS: 5 18:00:12 -195.549371 8.400759 BFGS: 6 18:00:13 -197.530210 4.192200 BFGS: 7 18:00:13 -196.344535 10.542515 BFGS: 8 18:00:14 -197.687513 3.223860 BFGS: 9 18:00:15 -197.434785 5.701662 BFGS: 10 18:00:17 -197.769822 2.529015 BFGS: 11 18:00:18 -197.458420 4.915335 BFGS: 12 18:00:19 -197.870351 1.591607 BFGS: 13 18:00:19 -197.881875 1.099245 BFGS: 14 18:00:20 -197.911482 0.529312 BFGS: 15 18:00:20 -197.921262 0.790303 BFGS: 16 18:00:21 -197.927131 0.367248 BFGS: 17 18:00:22 -197.932014 0.350807 BFGS: 18 18:00:23 -197.935165 0.406302 BFGS: 19 18:00:24 -197.939482 0.477365 BFGS: 20 18:00:25 -197.811721 3.859661 BFGS: 21 18:00:26 -197.944403 0.389111 BFGS: 22 18:00:27 -197.947901 0.385860 BFGS: 23 18:00:28 -197.952849 0.759502 BFGS: 24 18:00:28 -197.956986 0.312952 BFGS: 25 18:00:29 -197.956429 0.494212 BFGS: 26 18:00:30 -197.958667 0.084489 BFGS: 27 18:00:31 -197.959022 0.069185 BFGS: 28 18:00:31 -197.959184 0.058509 BFGS: 29 18:00:32 -197.959319 0.082569 BFGS: 30 18:00:33 -197.959535 0.098637 BFGS: 31 18:00:33 -197.960493 0.134507 BFGS: 32 18:00:34 -197.961441 0.149691 BFGS: 33 18:00:35 -197.962040 0.078872 BFGS: 34 18:00:36 -197.962159 0.014715 BFGS: 35 18:00:37 -197.962168 0.006285 BFGS: 36 18:00:38 -197.962168 0.002364 BFGS: 37 18:00:39 -197.962168 0.000446 BFGS: 38 18:00:40 -197.962168 0.000058 BFGS: 39 18:00:41 -197.962168 0.000005 BFGS: 40 18:00:42 -197.962168 0.000014 BFGS: 41 18:00:43 -197.962168 0.000002 BFGS: 42 18:00:44 -197.962168 0.000002 BFGS: 43 18:00:44 -197.962168 0.000001 BFGS: 44 18:00:45 -197.962168 0.000001 BFGS: 45 18:00:46 -197.962168 0.000012 BFGS: 46 18:00:47 -197.962168 0.000003 BFGS: 47 18:00:48 -197.962168 0.000011 BFGS: 48 18:00:48 -197.962168 0.000004 BFGS: 49 18:00:49 -197.962168 0.000010 BFGS: 50 18:00:50 -197.962168 0.000009 BFGS: 51 18:00:51 -197.962168 0.000013 BFGS: 52 18:00:53 -197.962168 0.000005 BFGS: 53 18:00:54 -197.962168 0.000010 BFGS: 54 18:00:54 -197.962168 0.000005 BFGS: 55 18:00:55 -197.962168 0.000005 BFGS: 56 18:00:56 -197.962168 0.000009 BFGS: 57 18:00:56 -197.962168 0.000009 BFGS: 58 18:00:57 -197.962168 0.000015 BFGS: 59 18:00:59 -197.962168 0.000008 BFGS: 60 18:01:00 -197.962168 0.000001 BFGS: 61 18:01:01 -197.962168 0.000000 BFGS: 62 18:01:03 -197.962168 0.000000 BFGS: 63 18:01:04 -197.962168 0.000013 BFGS: 64 18:01:05 -197.962168 0.000014 BFGS: 65 18:01:06 -197.962168 0.000007 BFGS: 66 18:01:07 -197.962168 0.000000 BFGS: 67 18:01:08 -197.962168 0.000000 BFGS: 68 18:01:08 -197.962168 0.000000 BFGS: 69 18:01:09 -197.962168 0.000000 BFGS: 70 18:01:10 -197.962168 0.000000 Minimization converged after 70 steps. Maximum force component: 8.917416279326101e-09 eV/Angstrom Maximum stress component: 1.5869556223513515e-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([[2.555536007518305, 1.1500271511030679e-18, 1.9135306215596117e-17], [-1.2777680037591526, 2.2131591027967126, 5.20763663561701e-17], [1.9368560799487934e-16, 7.194953778194552e-16, 25.581392149915512]]) forces = [[-2.59658898e-26 -9.64570259e-26 -3.42949390e-09] [-2.59658898e-26 -9.64570259e-26 -3.42949390e-09] [-2.59658898e-26 -9.64570259e-26 -3.42949390e-09] [-3.35722543e-27 -1.24712838e-26 -4.43411884e-10] [-3.35722543e-27 -1.24712838e-26 -4.43411884e-10] [-3.35722543e-27 -1.24712838e-26 -4.43411884e-10] [-5.73719062e-26 -2.13122811e-25 -7.57750276e-09] [-5.73719062e-26 -2.13122811e-25 -7.57750276e-09] [-5.73719062e-26 -2.13122811e-25 -7.57750276e-09] [-2.27641723e-27 -8.45621338e-27 -3.00658402e-10] [-2.27638923e-27 -8.45623763e-27 -3.00658402e-10] [-2.27638923e-27 -8.45623763e-27 -3.00658402e-10] [ 6.75169689e-26 2.50808763e-25 8.91741628e-09] [ 6.75169479e-26 2.50808763e-25 8.91741628e-09] [ 6.75170249e-26 2.50808763e-25 8.91741628e-09] [ 1.78984950e-26 6.64885974e-26 2.36397750e-09] [ 1.78984950e-26 6.64885974e-26 2.36397750e-09] [ 1.78984950e-26 6.64885974e-26 2.36397750e-09] [ 8.03647087e-27 2.98535534e-26 1.06143205e-09] [ 8.03647087e-27 2.98535534e-26 1.06143205e-09] [ 8.03647087e-27 2.98535534e-26 1.06143205e-09] [-4.48089177e-27 -1.66429934e-26 -5.91763067e-10] [-4.48089177e-27 -1.66429934e-26 -5.91763067e-10] [-4.48133977e-27 -1.66429934e-26 -5.91763067e-10]] stress = [-4.75208911e-12 -4.75208911e-12 -1.58695562e-10 4.98623112e-26 -7.72522660e-26 2.26627762e-27] energy per atom = -8.076612459091425 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0