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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== 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 16:06:29 -86.199692 9.5682 BFGS: 1 16:06:29 -85.636410 7.3371 BFGS: 2 16:06:29 -86.313503 7.9700 BFGS: 3 16:06:30 -86.164195 18.9363 BFGS: 4 16:06:30 -85.482518 19.2144 BFGS: 5 16:06:31 -85.170161 8.3696 BFGS: 6 16:06:31 -86.461517 4.1599 BFGS: 7 16:06:31 -86.641314 12.2610 BFGS: 8 16:06:32 -86.828300 3.5757 BFGS: 9 16:06:32 -86.962104 2.7410 BFGS: 10 16:06:33 -86.726624 11.1901 BFGS: 11 16:06:33 -87.014243 1.7389 BFGS: 12 16:06:33 -87.030595 0.9546 BFGS: 13 16:06:34 -87.037396 0.6658 BFGS: 14 16:06:35 -87.039143 0.2956 BFGS: 15 16:06:35 -87.040811 0.1586 BFGS: 16 16:06:35 -87.042110 0.2372 BFGS: 17 16:06:36 -87.042921 0.1592 BFGS: 18 16:06:36 -87.044923 0.1655 BFGS: 19 16:06:36 -87.049364 0.4729 BFGS: 20 16:06:36 -87.054355 0.6962 BFGS: 21 16:06:36 -87.059938 0.8481 BFGS: 22 16:06:36 -87.065946 0.9625 BFGS: 23 16:06:37 -87.072254 1.0547 BFGS: 24 16:06:37 -87.078784 1.1327 BFGS: 25 16:06:37 -87.085482 1.2007 BFGS: 26 16:06:37 -87.092312 1.2611 BFGS: 27 16:06:37 -87.099249 1.3158 BFGS: 28 16:06:37 -87.106274 1.3658 BFGS: 29 16:06:37 -87.113373 1.4117 BFGS: 30 16:06:37 -87.120534 1.4542 BFGS: 31 16:06:37 -87.127748 1.4935 BFGS: 32 16:06:37 -87.135006 1.5299 BFGS: 33 16:06:37 -87.142299 1.5635 BFGS: 34 16:06:37 -87.149620 1.5947 BFGS: 35 16:06:37 -87.156961 1.6233 BFGS: 36 16:06:37 -87.164314 1.6496 BFGS: 37 16:06:38 -87.171672 1.6735 BFGS: 38 16:06:38 -87.179026 1.6951 BFGS: 39 16:06:38 -87.186369 1.7144 BFGS: 40 16:06:38 -87.193692 1.7314 BFGS: 41 16:06:38 -87.200986 1.7460 BFGS: 42 16:06:38 -87.208243 1.7582 BFGS: 43 16:06:38 -87.215453 1.7680 BFGS: 44 16:06:38 -87.222607 1.7753 BFGS: 45 16:06:38 -87.229694 1.7800 BFGS: 46 16:06:38 -87.236705 1.7820 BFGS: 47 16:06:38 -87.243628 1.7811 BFGS: 48 16:06:38 -87.250453 1.7772 BFGS: 49 16:06:38 -87.257168 1.7700 BFGS: 50 16:06:38 -87.263761 1.7594 BFGS: 51 16:06:38 -87.270219 1.7452 BFGS: 52 16:06:39 -87.276531 1.7270 BFGS: 53 16:06:39 -87.282683 1.7045 BFGS: 54 16:06:39 -87.288660 1.6773 BFGS: 55 16:06:39 -87.294446 1.6452 BFGS: 56 16:06:39 -87.300026 1.6075 BFGS: 57 16:06:39 -87.305381 1.5636 BFGS: 58 16:06:39 -87.310495 1.5126 BFGS: 59 16:06:39 -87.315347 1.4536 BFGS: 60 16:06:39 -87.319919 1.3851 BFGS: 61 16:06:39 -87.324187 1.3057 BFGS: 62 16:06:39 -87.328125 1.2130 BFGS: 63 16:06:39 -87.331706 1.1038 BFGS: 64 16:06:39 -87.334894 0.9725 BFGS: 65 16:06:40 -87.337652 0.8085 BFGS: 66 16:06:40 -87.339928 0.5834 BFGS: 67 16:06:40 -87.341234 0.3540 BFGS: 68 16:06:41 -87.342096 0.1789 BFGS: 69 16:06:41 -87.342865 0.0112 BFGS: 70 16:06:41 -87.342976 0.0313 BFGS: 71 16:06:41 -87.342971 0.0098 BFGS: 72 16:06:41 -87.342970 0.0012 BFGS: 73 16:06:42 -87.342970 0.0001 BFGS: 74 16:06:42 -87.342970 0.0000 BFGS: 75 16:06:42 -87.342970 0.0000 BFGS: 76 16:06:42 -87.342970 0.0000 BFGS: 77 16:06:42 -87.342970 0.0000 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