element(s): ['N'] AFLOW prototype label: A_cI20_217_ce Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.878', '0.63332537', '0.28144238'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0.13332537 0.13332537 0.13332537] [0.28144238 0. 0. ]] spacegroup = 217 cell = [[5.878, 0, 0], [0, 5.878, 0], [0, 0, 5.878]] ========================================= Step Time Energy fmax BFGS: 0 17:45:34 -46.853582 8.8408 BFGS: 1 17:45:34 -49.864340 5.8547 BFGS: 2 17:45:34 -51.726222 2.0121 BFGS: 3 17:45:34 -52.128527 2.9553 BFGS: 4 17:45:34 -51.983915 2.4318 BFGS: 5 17:45:34 -52.142547 2.0918 BFGS: 6 17:45:34 -51.049910 3.3418 BFGS: 7 17:45:34 -51.895710 8.5051 BFGS: 8 17:45:34 -52.012744 2.2607 BFGS: 9 17:45:34 -52.133157 2.4066 BFGS: 10 17:45:34 -51.043944 4.1321 BFGS: 11 17:45:35 -52.283809 3.3342 BFGS: 12 17:45:35 -50.122072 6.1808 BFGS: 13 17:45:35 -51.739599 1.7171 BFGS: 14 17:45:35 -52.077077 2.3638 BFGS: 15 17:45:35 -49.346880 5.0411 BFGS: 16 17:45:35 -51.718832 8.0117 BFGS: 17 17:45:35 -50.642067 5.3473 BFGS: 18 17:45:35 -51.634450 1.8872 BFGS: 19 17:45:35 -52.014969 2.1151 BFGS: 20 17:45:35 -49.513659 4.9855 BFGS: 21 17:45:35 -52.131747 5.2343 BFGS: 22 17:45:35 -50.204218 5.6558 BFGS: 23 17:45:35 -51.626510 1.8179 BFGS: 24 17:45:35 -52.109124 2.2635 BFGS: 25 17:45:35 -49.544025 4.4977 BFGS: 26 17:45:35 -51.842783 8.0973 BFGS: 27 17:45:35 -50.645438 4.5570 BFGS: 28 17:45:35 -51.614123 2.3529 BFGS: 29 17:45:35 -52.319908 1.9349 BFGS: 30 17:45:36 -50.225235 3.7754 BFGS: 31 17:45:36 -51.722669 7.8991 BFGS: 32 17:45:36 -51.501497 2.7835 BFGS: 33 17:45:36 -51.766167 1.7641 BFGS: 34 17:45:36 -52.380824 2.0431 BFGS: 35 17:45:36 -52.168783 2.2790 BFGS: 36 17:45:36 -52.386353 2.0510 BFGS: 37 17:45:36 -49.929926 3.7842 BFGS: 38 17:45:36 -51.444670 4.9336 BFGS: 39 17:45:36 -51.344746 2.7170 BFGS: 40 17:45:36 -51.820386 1.7530 BFGS: 41 17:45:36 -50.636996 3.2721 BFGS: 42 17:45:36 -52.324554 2.3790 BFGS: 43 17:45:36 -51.925661 8.6285 BFGS: 44 17:45:36 -52.418272 1.9434 BFGS: 45 17:45:36 -52.462813 1.1762 BFGS: 46 17:45:36 -52.466725 1.4262 BFGS: 47 17:45:36 -52.481062 0.8209 BFGS: 48 17:45:36 -52.483606 0.7026 BFGS: 49 17:45:37 -52.489353 0.5008 BFGS: 50 17:45:37 -52.492062 0.5616 BFGS: 51 17:45:37 -52.493582 0.7006 BFGS: 52 17:45:37 -52.494679 0.7846 BFGS: 53 17:45:37 -52.498727 0.9847 BFGS: 54 17:45:37 -52.507959 1.2554 BFGS: 55 17:45:37 -52.533875 1.6862 BFGS: 56 17:45:37 -52.599938 2.1717 BFGS: 57 17:45:37 -52.674616 2.4734 BFGS: 58 17:45:37 -52.767650 2.5402 BFGS: 59 17:45:37 -52.916609 3.2216 BFGS: 60 17:45:37 -53.030373 3.0244 BFGS: 61 17:45:37 -53.150821 2.9123 BFGS: 62 17:45:37 -53.281876 2.9347 BFGS: 63 17:45:37 -53.424536 3.0170 BFGS: 64 17:45:37 -53.580455 3.1092 BFGS: 65 17:45:37 -53.750125 3.2108 BFGS: 66 17:45:37 -53.884544 3.3572 BFGS: 67 17:45:38 -54.082151 3.4817 BFGS: 68 17:45:38 -54.292977 3.6114 BFGS: 69 17:45:38 -54.526126 3.7330 BFGS: 70 17:45:38 -54.777361 3.8471 BFGS: 71 17:45:38 -55.048351 3.9352 BFGS: 72 17:45:38 -55.337683 3.9734 Minimization stalled after 73 steps. Maximum force component: 2.649804324922346 eV/Angstrom Maximum stress component: 0.42741749158328907 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[1.52574869e-01 1.52574869e-01 1.52574869e-01] [8.47425131e-01 8.47425131e-01 1.52574869e-01] [8.47425131e-01 1.52574869e-01 8.47425131e-01] [1.52574869e-01 8.47425131e-01 8.47425131e-01] [6.52574869e-01 6.52574869e-01 6.52574869e-01] [3.47425131e-01 3.47425131e-01 6.52574869e-01] [3.47425131e-01 6.52574869e-01 3.47425131e-01] [6.52574869e-01 3.47425131e-01 3.47425131e-01] [3.07448087e-01 4.11962096e-33 0.00000000e+00] [6.92551913e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 3.07448087e-01 3.94699978e-33] [0.00000000e+00 6.92551913e-01 0.00000000e+00] [4.10858699e-33 0.00000000e+00 3.07448087e-01] [0.00000000e+00 0.00000000e+00 6.92551913e-01] [8.07448087e-01 5.00000000e-01 5.00000000e-01] [1.92551913e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.07448087e-01 5.00000000e-01] [5.00000000e-01 1.92551913e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.07448087e-01] [5.00000000e-01 5.00000000e-01 1.92551913e-01]] cellpar = Cell([[5.562605172712639, -1.3168043014906748e-32, 4.262800015449635e-32], [1.0930586794251012e-32, 5.562605172712639, -8.815379625136543e-19], [2.637256524485448e-33, -8.81537962513629e-19, 5.562605172712639]]) forces = [[-1.56211981e+00 -1.56211981e+00 -1.56211981e+00] [ 1.56211981e+00 1.56211981e+00 -1.56211981e+00] [ 1.56211981e+00 -1.56211981e+00 1.56211981e+00] [-1.56211981e+00 1.56211981e+00 1.56211981e+00] [-1.56211981e+00 -1.56211981e+00 -1.56211981e+00] [ 1.56211981e+00 1.56211981e+00 -1.56211981e+00] [ 1.56211981e+00 -1.56211981e+00 1.56211981e+00] [-1.56211981e+00 1.56211981e+00 1.56211981e+00] [-2.64980432e+00 -3.59404080e-31 -3.85983100e-31] [ 2.64980432e+00 -6.27273305e-33 2.03062874e-32] [-5.20689771e-33 -2.64980432e+00 4.19929697e-19] [ 1.88045304e-31 2.64980432e+00 -4.19929697e-19] [ 3.64420528e-31 4.19929697e-19 -2.64980432e+00] [-1.46145097e-30 -4.19929697e-19 2.64980432e+00] [-2.64980432e+00 3.71949546e-31 -5.68821506e-31] [ 2.64980432e+00 -6.27273305e-33 2.03062874e-32] [-5.20689771e-33 -2.64980432e+00 4.19929697e-19] [ 5.20689771e-33 2.64980432e+00 -4.19929697e-19] [-7.32609910e-31 4.19929697e-19 -2.64980432e+00] [-1.46145097e-30 -4.19929697e-19 2.64980432e+00]] stress = [ 4.27417492e-01 4.27417492e-01 4.27417492e-01 -2.88541821e-16 1.02730880e-49 9.22484192e-50] energy per atom = -2.677619547205682 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0