element(s): ['C', 'N'] AFLOW prototype label: A3B4_hP14_187_jk_adjk Parameter names: ['a', 'c/a', 'x3', 'x4', 'x5', 'x6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.7841', '1.5753642', '0.17633586', '0.49655183', '0.50994763', '0.82982853'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.17633586 0.82366414 0. ] [0.50994763 0.49005237 0.5 ] [0. 0. 0. ] [0.33333333 0.66666667 0.5 ] [0.49655183 0.50344817 0. ] [0.82982853 0.17017147 0.5 ]] spacegroup = 187 cell = [[4.7841, 0, 0], [-2.39205, 4.1431521342451, 0], [0, 0, 7.5367]] ========================================= Step Time Energy fmax BFGS: 0 12:15:02 -86.199692 9.568152 BFGS: 1 12:15:02 -85.636410 7.337056 BFGS: 2 12:15:03 -86.313503 7.970004 BFGS: 3 12:15:03 -86.164195 18.936278 BFGS: 4 12:15:03 -85.482518 19.214426 BFGS: 5 12:15:04 -85.170161 8.369641 BFGS: 6 12:15:04 -86.461517 4.159859 BFGS: 7 12:15:04 -86.641314 12.260950 BFGS: 8 12:15:05 -86.828300 3.575676 BFGS: 9 12:15:05 -86.962104 2.741048 BFGS: 10 12:15:05 -86.726624 11.190096 BFGS: 11 12:15:06 -87.014243 1.738942 BFGS: 12 12:15:06 -87.030595 0.954621 BFGS: 13 12:15:06 -87.037396 0.665798 BFGS: 14 12:15:07 -87.039143 0.295648 BFGS: 15 12:15:07 -87.040811 0.158633 BFGS: 16 12:15:07 -87.042110 0.237152 BFGS: 17 12:15:08 -87.042921 0.159240 BFGS: 18 12:15:08 -87.044923 0.165485 BFGS: 19 12:15:08 -87.049364 0.472870 BFGS: 20 12:15:09 -87.054355 0.696222 BFGS: 21 12:15:09 -87.059938 0.848058 BFGS: 22 12:15:09 -87.065946 0.962473 BFGS: 23 12:15:10 -87.072254 1.054746 BFGS: 24 12:15:10 -87.078784 1.132721 BFGS: 25 12:15:10 -87.085482 1.200655 BFGS: 26 12:15:11 -87.092312 1.261148 BFGS: 27 12:15:11 -87.099249 1.315833 BFGS: 28 12:15:11 -87.106274 1.365786 BFGS: 29 12:15:12 -87.113373 1.411730 BFGS: 30 12:15:12 -87.120534 1.454168 BFGS: 31 12:15:12 -87.127748 1.493457 BFGS: 32 12:15:13 -87.135006 1.529854 BFGS: 33 12:15:13 -87.142299 1.563547 BFGS: 34 12:15:14 -87.149620 1.594672 BFGS: 35 12:15:14 -87.156961 1.623331 BFGS: 36 12:15:14 -87.164314 1.649593 BFGS: 37 12:15:15 -87.171672 1.673507 BFGS: 38 12:15:15 -87.179026 1.695102 BFGS: 39 12:15:15 -87.186369 1.714388 BFGS: 40 12:15:16 -87.193692 1.731357 BFGS: 41 12:15:16 -87.200986 1.745987 BFGS: 42 12:15:16 -87.208243 1.758236 BFGS: 43 12:15:17 -87.215453 1.768045 BFGS: 44 12:15:17 -87.222607 1.775338 BFGS: 45 12:15:17 -87.229694 1.780023 BFGS: 46 12:15:18 -87.236705 1.781983 BFGS: 47 12:15:18 -87.243628 1.781080 BFGS: 48 12:15:19 -87.250453 1.777151 BFGS: 49 12:15:19 -87.257168 1.770007 BFGS: 50 12:15:19 -87.263761 1.759432 BFGS: 51 12:15:20 -87.270219 1.745176 BFGS: 52 12:15:20 -87.276531 1.726955 BFGS: 53 12:15:20 -87.282683 1.704456 BFGS: 54 12:15:21 -87.288660 1.677337 BFGS: 55 12:15:21 -87.294446 1.645185 BFGS: 56 12:15:22 -87.300026 1.607482 BFGS: 57 12:15:22 -87.305381 1.563574 BFGS: 58 12:15:22 -87.310495 1.512629 BFGS: 59 12:15:23 -87.315347 1.453578 BFGS: 60 12:15:23 -87.319919 1.385055 BFGS: 61 12:15:23 -87.324187 1.305654 BFGS: 62 12:15:24 -87.328125 1.212960 BFGS: 63 12:15:24 -87.331706 1.103756 BFGS: 64 12:15:24 -87.334894 0.972496 BFGS: 65 12:15:25 -87.337652 0.808476 BFGS: 66 12:15:25 -87.339928 0.583424 BFGS: 67 12:15:26 -87.341234 0.353983 BFGS: 68 12:15:26 -87.342096 0.178893 BFGS: 69 12:15:26 -87.342865 0.011203 BFGS: 70 12:15:27 -87.342976 0.031315 BFGS: 71 12:15:27 -87.342971 0.009777 BFGS: 72 12:15:28 -87.342970 0.001213 BFGS: 73 12:15:28 -87.342970 0.000068 BFGS: 74 12:15:28 -87.342970 0.000004 BFGS: 75 12:15:29 -87.342970 0.000000 BFGS: 76 12:15:29 -87.342970 0.000000 BFGS: 77 12:15:30 -87.342970 0.000000 Minimization converged after 77 steps. Maximum force component: 9.459559362621768e-09 eV/Angstrom Maximum stress component: 7.442131231799129e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[1.71407744e-01 8.28592256e-01 0.00000000e+00] [1.71407744e-01 3.42815489e-01 0.00000000e+00] [6.57184511e-01 8.28592256e-01 0.00000000e+00] [5.04796871e-01 4.95203129e-01 5.00000000e-01] [5.04796871e-01 9.59374255e-03 5.00000000e-01] [9.90406257e-01 4.95203129e-01 5.00000000e-01] [1.00000000e+00 1.00000000e+00 9.50801074e-68] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [4.92528349e-01 5.07471651e-01 0.00000000e+00] [4.92528349e-01 9.85056697e-01 0.00000000e+00] [1.49433028e-02 5.07471651e-01 4.76319920e-38] [8.25895368e-01 1.74104632e-01 5.00000000e-01] [8.25895368e-01 6.51790736e-01 5.00000000e-01] [3.48209264e-01 1.74104632e-01 5.00000000e-01]] cellpar = Cell([[4.799754463047779, -6.008236616816037e-18, 8.44831929175957e-36], [-2.3998772315238894, 4.156709296927116, 2.0248058883918443e-35], [4.7580403786397927e-35, 5.379001178199403e-35, 6.2418207164727715]]) forces = [[-1.25678107e-09 7.25602889e-10 1.28227301e-32] [-1.56061156e-26 -1.45120578e-09 -1.28227301e-32] [ 1.25678107e-09 7.25602889e-10 1.28227301e-32] [ 1.37387738e-09 -7.93208474e-10 -2.25169786e-45] [-9.34565994e-26 1.58641695e-09 -2.56454601e-32] [-1.37387738e-09 -7.93208474e-10 1.28227301e-32] [ 2.52422577e-30 -4.37208728e-30 -2.12972027e-65] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.30936444e-10 5.37476406e-10 1.52574577e-45] [-1.33990139e-25 -1.07495281e-09 -6.32867932e-45] [ 9.30936444e-10 5.37476406e-10 4.80293354e-45] [ 8.19221872e-09 -4.72977968e-09 -4.00710314e-33] [ 3.84622841e-25 9.45955936e-09 -1.60284126e-32] [-8.19221872e-09 -4.72977968e-09 1.28227301e-32]] stress = [ 7.44213123e-11 7.44213123e-11 7.59760898e-12 3.16714726e-34 5.48565998e-34 -1.26533567e-26] energy per atom = -6.134931328460866 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0