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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== 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 15:44:39 -46.853582 8.840751 BFGS: 1 15:44:39 -49.864340 5.854672 BFGS: 2 15:44:39 -51.726222 2.012124 BFGS: 3 15:44:39 -52.128527 2.955250 BFGS: 4 15:44:39 -51.983915 2.431837 BFGS: 5 15:44:39 -52.142547 2.091818 BFGS: 6 15:44:39 -51.049910 3.341760 BFGS: 7 15:44:39 -51.895710 8.505127 BFGS: 8 15:44:39 -52.012744 2.260716 BFGS: 9 15:44:39 -52.133157 2.406574 BFGS: 10 15:44:39 -51.043944 4.132062 BFGS: 11 15:44:39 -52.283809 3.334192 BFGS: 12 15:44:39 -50.122072 6.180789 BFGS: 13 15:44:39 -51.739599 1.717087 BFGS: 14 15:44:39 -52.077077 2.363849 BFGS: 15 15:44:39 -49.346880 5.041082 BFGS: 16 15:44:40 -51.718832 8.011704 BFGS: 17 15:44:40 -50.642067 5.347326 BFGS: 18 15:44:40 -51.634450 1.887203 BFGS: 19 15:44:40 -52.014969 2.115086 BFGS: 20 15:44:40 -49.513659 4.985548 BFGS: 21 15:44:40 -52.131747 5.234301 BFGS: 22 15:44:40 -50.204218 5.655786 BFGS: 23 15:44:40 -51.626510 1.817905 BFGS: 24 15:44:40 -52.109124 2.263485 BFGS: 25 15:44:40 -49.544025 4.497743 BFGS: 26 15:44:40 -51.842783 8.097261 BFGS: 27 15:44:40 -50.645438 4.556968 BFGS: 28 15:44:40 -51.614123 2.352936 BFGS: 29 15:44:40 -52.319908 1.934910 BFGS: 30 15:44:40 -50.225235 3.775383 BFGS: 31 15:44:40 -51.722670 7.899110 BFGS: 32 15:44:40 -51.501497 2.783469 BFGS: 33 15:44:40 -51.766167 1.764093 BFGS: 34 15:44:40 -52.380824 2.043053 BFGS: 35 15:44:40 -52.168783 2.279016 BFGS: 36 15:44:41 -52.386353 2.051026 BFGS: 37 15:44:41 -49.929923 3.784173 BFGS: 38 15:44:41 -51.444669 4.933553 BFGS: 39 15:44:41 -51.344747 2.716997 BFGS: 40 15:44:41 -51.820387 1.753034 BFGS: 41 15:44:41 -50.636985 3.272060 BFGS: 42 15:44:41 -52.324558 2.379007 BFGS: 43 15:44:41 -51.925641 8.628424 BFGS: 44 15:44:41 -52.418276 1.943359 BFGS: 45 15:44:41 -52.462814 1.176202 BFGS: 46 15:44:41 -52.466728 1.425942 BFGS: 47 15:44:41 -52.481062 0.820889 BFGS: 48 15:44:41 -52.483605 0.702589 BFGS: 49 15:44:41 -52.489353 0.500877 BFGS: 50 15:44:41 -52.492061 0.561764 BFGS: 51 15:44:41 -52.493580 0.700690 BFGS: 52 15:44:41 -52.494677 0.784654 BFGS: 53 15:44:41 -52.498722 0.984729 BFGS: 54 15:44:41 -52.507950 1.255372 BFGS: 55 15:44:42 -52.533851 1.686080 BFGS: 56 15:44:42 -52.599906 2.171494 BFGS: 57 15:44:42 -52.674577 2.473173 BFGS: 58 15:44:42 -52.767603 2.539980 BFGS: 59 15:44:42 -52.916565 3.221274 BFGS: 60 15:44:42 -53.030322 3.024040 BFGS: 61 15:44:42 -53.150759 2.911920 BFGS: 62 15:44:42 -53.281804 2.934606 BFGS: 63 15:44:42 -53.424454 3.016947 BFGS: 64 15:44:42 -53.580363 3.109060 BFGS: 65 15:44:42 -53.750023 3.210675 BFGS: 66 15:44:42 -53.884430 3.357137 BFGS: 67 15:44:42 -54.082026 3.481632 BFGS: 68 15:44:42 -54.292842 3.611313 BFGS: 69 15:44:42 -54.525979 3.732959 BFGS: 70 15:44:42 -54.777205 3.847099 BFGS: 71 15:44:42 -55.048187 3.935251 BFGS: 72 15:44:42 -55.337513 3.973556 Minimization stalled after 73 steps. Maximum force component: 2.6504394157697395 eV/Angstrom Maximum stress component: 0.42745927843710535 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 = [[1.52574614e-01 1.52574614e-01 1.52574614e-01] [8.47425386e-01 8.47425386e-01 1.52574614e-01] [8.47425386e-01 1.52574614e-01 8.47425386e-01] [1.52574614e-01 8.47425386e-01 8.47425386e-01] [6.52574614e-01 6.52574614e-01 6.52574614e-01] [3.47425386e-01 3.47425386e-01 6.52574614e-01] [3.47425386e-01 6.52574614e-01 3.47425386e-01] [6.52574614e-01 3.47425386e-01 3.47425386e-01] [3.07448210e-01 4.89624650e-33 0.00000000e+00] [6.92551790e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 3.07448210e-01 4.67407447e-33] [0.00000000e+00 6.92551790e-01 0.00000000e+00] [4.88301827e-33 0.00000000e+00 3.07448210e-01] [0.00000000e+00 0.00000000e+00 6.92551790e-01] [8.07448210e-01 5.00000000e-01 5.00000000e-01] [1.92551790e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.07448210e-01 5.00000000e-01] [5.00000000e-01 1.92551790e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.07448210e-01] [5.00000000e-01 5.00000000e-01 1.92551790e-01]] cellpar = Cell([[5.562610180388422, -5.000526070011391e-33, -8.485811747215065e-34], [-1.0563277798135471e-32, 5.562610180388422, 4.003623447903273e-18], [-6.5025647983985545e-34, 4.003623447903274e-18, 5.562610180388422]]) forces = [[-1.56224199e+00 -1.56224199e+00 -1.56224199e+00] [ 1.56224199e+00 1.56224199e+00 -1.56224199e+00] [ 1.56224199e+00 -1.56224199e+00 1.56224199e+00] [-1.56224199e+00 1.56224199e+00 1.56224199e+00] [-1.56224199e+00 -1.56224199e+00 -1.56224199e+00] [ 1.56224199e+00 1.56224199e+00 -1.56224199e+00] [ 1.56224199e+00 -1.56224199e+00 1.56224199e+00] [-1.56224199e+00 1.56224199e+00 1.56224199e+00] [-2.65043942e+00 -3.63294521e-31 7.31758611e-31] [ 2.65043942e+00 9.11810234e-31 -7.31758611e-31] [-7.26321156e-31 -2.65043942e+00 -1.90762269e-18] [-7.36387411e-31 2.65043942e+00 1.90762269e-18] [-6.82546338e-32 -1.90762269e-18 -2.65043942e+00] [ 3.65367312e-31 1.90762269e-18 2.65043942e+00] [-2.65043942e+00 -1.80455950e-31 9.14597182e-31] [ 2.65043942e+00 7.28971663e-31 -7.31758611e-31] [-7.26321156e-31 -2.65043942e+00 -1.90762269e-18] [-9.19225982e-31 2.65043942e+00 1.90762269e-18] [ 3.09830340e-34 -1.90762269e-18 -2.65043942e+00] [-3.09830340e-34 1.90762269e-18 2.65043942e+00]] stress = [ 4.27459278e-01 4.27459278e-01 4.27459278e-01 -8.77131559e-18 -8.49810174e-33 -5.59950704e-50] energy per atom = -2.677611185307532 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0