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 15:58:59 -46.853582 8.840751 BFGS: 1 15:59:00 -49.864340 5.854672 BFGS: 2 15:59:00 -51.726222 2.012124 BFGS: 3 15:59:00 -52.128527 2.955250 BFGS: 4 15:59:00 -51.983915 2.431837 BFGS: 5 15:59:00 -52.142547 2.091818 BFGS: 6 15:59:00 -51.049910 3.341760 BFGS: 7 15:59:00 -51.895710 8.505127 BFGS: 8 15:59:00 -52.012744 2.260716 BFGS: 9 15:59:00 -52.133157 2.406574 BFGS: 10 15:59:00 -51.043944 4.132062 BFGS: 11 15:59:00 -52.283809 3.334192 BFGS: 12 15:59:00 -50.122072 6.180789 BFGS: 13 15:59:00 -51.739599 1.717087 BFGS: 14 15:59:00 -52.077077 2.363849 BFGS: 15 15:59:00 -49.346880 5.041082 BFGS: 16 15:59:00 -51.718832 8.011704 BFGS: 17 15:59:00 -50.642067 5.347326 BFGS: 18 15:59:01 -51.634450 1.887203 BFGS: 19 15:59:01 -52.014969 2.115086 BFGS: 20 15:59:01 -49.513659 4.985548 BFGS: 21 15:59:01 -52.131747 5.234301 BFGS: 22 15:59:01 -50.204218 5.655786 BFGS: 23 15:59:01 -51.626510 1.817905 BFGS: 24 15:59:01 -52.109124 2.263485 BFGS: 25 15:59:01 -49.544025 4.497743 BFGS: 26 15:59:01 -51.842783 8.097261 BFGS: 27 15:59:01 -50.645438 4.556968 BFGS: 28 15:59:01 -51.614123 2.352936 BFGS: 29 15:59:01 -52.319908 1.934910 BFGS: 30 15:59:01 -50.225235 3.775383 BFGS: 31 15:59:01 -51.722669 7.899110 BFGS: 32 15:59:01 -51.501497 2.783469 BFGS: 33 15:59:01 -51.766167 1.764093 BFGS: 34 15:59:01 -52.380824 2.043052 BFGS: 35 15:59:01 -52.168783 2.279016 BFGS: 36 15:59:02 -52.386353 2.051025 BFGS: 37 15:59:02 -49.929926 3.784168 BFGS: 38 15:59:02 -51.444670 4.933564 BFGS: 39 15:59:02 -51.344746 2.717000 BFGS: 40 15:59:02 -51.820386 1.753033 BFGS: 41 15:59:02 -50.636996 3.272068 BFGS: 42 15:59:02 -52.324554 2.379012 BFGS: 43 15:59:02 -51.925661 8.628457 BFGS: 44 15:59:02 -52.418272 1.943407 BFGS: 45 15:59:02 -52.462813 1.176249 BFGS: 46 15:59:02 -52.466725 1.426217 BFGS: 47 15:59:02 -52.481062 0.820921 BFGS: 48 15:59:02 -52.483606 0.702577 BFGS: 49 15:59:02 -52.489353 0.500814 BFGS: 50 15:59:02 -52.492062 0.561635 BFGS: 51 15:59:02 -52.493582 0.700603 BFGS: 52 15:59:02 -52.494679 0.784585 BFGS: 53 15:59:03 -52.498727 0.984713 BFGS: 54 15:59:03 -52.507959 1.255421 BFGS: 55 15:59:03 -52.533875 1.686233 BFGS: 56 15:59:03 -52.599938 2.171678 BFGS: 57 15:59:03 -52.674616 2.473361 BFGS: 58 15:59:03 -52.767650 2.540202 BFGS: 59 15:59:03 -52.916609 3.221579 BFGS: 60 15:59:03 -53.030373 3.024383 BFGS: 61 15:59:03 -53.150821 2.912251 BFGS: 62 15:59:03 -53.281876 2.934711 BFGS: 63 15:59:03 -53.424536 3.017050 BFGS: 64 15:59:03 -53.580455 3.109160 BFGS: 65 15:59:03 -53.750125 3.210772 BFGS: 66 15:59:04 -53.884544 3.357230 BFGS: 67 15:59:04 -54.082151 3.481717 BFGS: 68 15:59:04 -54.292977 3.611387 BFGS: 69 15:59:04 -54.526126 3.733015 BFGS: 70 15:59:04 -54.777361 3.847122 BFGS: 71 15:59:04 -55.048351 3.935210 BFGS: 72 15:59:04 -55.337683 3.973392 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