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_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_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 -32.213622 8.2403 BFGS: 1 17:45:34 -35.015082 4.0831 BFGS: 2 17:45:34 -35.855936 0.8322 BFGS: 3 17:45:34 -35.890782 0.3380 BFGS: 4 17:45:34 -35.895888 0.2623 BFGS: 5 17:45:34 -35.906041 0.3278 BFGS: 6 17:45:34 -35.935141 0.7875 BFGS: 7 17:45:34 -35.966028 1.1046 BFGS: 8 17:45:35 -35.999445 1.4540 BFGS: 9 17:45:35 -36.035261 1.7069 BFGS: 10 17:45:35 -36.079877 1.9168 BFGS: 11 17:45:35 -36.192604 1.5132 BFGS: 12 17:45:35 -36.264966 1.5188 BFGS: 13 17:45:35 -36.335774 1.5614 BFGS: 14 17:45:35 -36.406393 1.6191 BFGS: 15 17:45:35 -36.476941 1.6860 BFGS: 16 17:45:35 -36.547349 1.9066 BFGS: 17 17:45:35 -36.617418 2.1809 BFGS: 18 17:45:35 -36.687058 2.5140 BFGS: 19 17:45:35 -36.753729 2.8054 BFGS: 20 17:45:35 -36.819667 3.1039 BFGS: 21 17:45:35 -36.884445 3.4089 BFGS: 22 17:45:35 -36.947616 3.7200 BFGS: 23 17:45:35 -37.008721 4.0365 BFGS: 24 17:45:35 -37.067306 4.3575 BFGS: 25 17:45:35 -37.122953 4.6821 BFGS: 26 17:45:35 -37.175346 5.0090 BFGS: 27 17:45:36 -37.224417 5.3368 BFGS: 28 17:45:36 -37.270738 5.6632 BFGS: 29 17:45:36 -37.316756 5.9840 BFGS: 30 17:45:36 -37.371942 6.2878 BFGS: 31 17:45:36 -37.439126 6.3385 BFGS: 32 17:45:36 -37.593988 6.0860 BFGS: 33 17:45:36 -37.805906 5.5837 BFGS: 34 17:45:36 -38.343033 4.8235 BFGS: 35 17:45:36 -38.887993 4.5516 BFGS: 36 17:45:36 -39.308238 4.5969 BFGS: 37 17:45:36 -39.937577 4.4533 BFGS: 38 17:45:36 -41.033743 3.8695 BFGS: 39 17:45:36 -44.247122 6.6354 BFGS: 40 17:45:36 -47.530546 3.0563 BFGS: 41 17:45:37 -48.305634 1.8836 BFGS: 42 17:45:37 -48.708592 1.8463 BFGS: 43 17:45:37 -48.941662 1.9671 BFGS: 44 17:45:37 -49.167358 2.1499 BFGS: 45 17:45:37 -49.405269 2.3726 BFGS: 46 17:45:37 -49.642471 2.6034 BFGS: 47 17:45:37 -49.881112 2.8537 BFGS: 48 17:45:37 -50.124933 3.1305 BFGS: 49 17:45:37 -50.379450 3.4440 BFGS: 50 17:45:37 -50.653611 3.8204 BFGS: 51 17:45:37 -50.962272 4.2805 BFGS: 52 17:45:37 -51.308976 4.3739 BFGS: 53 17:45:37 -51.544533 2.5082 BFGS: 54 17:45:38 -51.593174 1.7960 BFGS: 55 17:45:38 -51.611506 1.4692 BFGS: 56 17:45:38 -51.618829 1.4628 BFGS: 57 17:45:38 -51.620783 1.5375 BFGS: 58 17:45:38 -51.621169 1.5383 BFGS: 59 17:45:38 -51.630750 1.5577 BFGS: 60 17:45:38 -51.645752 1.5453 BFGS: 61 17:45:38 -51.689883 1.5892 BFGS: 62 17:45:38 -51.764004 2.7925 BFGS: 63 17:45:38 -51.890732 3.3823 BFGS: 64 17:45:38 -52.012897 1.9025 BFGS: 65 17:45:38 -52.054302 0.5750 BFGS: 66 17:45:38 -52.058313 0.0487 BFGS: 67 17:45:39 -52.058423 0.0199 BFGS: 68 17:45:39 -52.058432 0.0047 BFGS: 69 17:45:39 -52.058432 0.0001 BFGS: 70 17:45:39 -52.058432 0.0000 BFGS: 71 17:45:39 -52.058432 0.0000 BFGS: 72 17:45:39 -52.058432 0.0000 BFGS: 73 17:45:39 -52.058432 0.0000 Minimization converged after 73 steps. Maximum force component: 1.0079140473285598e-09 eV/Angstrom Maximum stress component: 1.0270085895691321e-10 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 = [[1.71704690e-01 1.71704690e-01 1.71704690e-01] [8.28295310e-01 8.28295310e-01 1.71704690e-01] [8.28295310e-01 1.71704690e-01 8.28295310e-01] [1.71704690e-01 8.28295310e-01 8.28295310e-01] [6.71704690e-01 6.71704690e-01 6.71704690e-01] [3.28295310e-01 3.28295310e-01 6.71704690e-01] [3.28295310e-01 6.71704690e-01 3.28295310e-01] [6.71704690e-01 3.28295310e-01 3.28295310e-01] [3.38503335e-01 0.00000000e+00 5.08474411e-32] [6.61496665e-01 6.15925716e-33 5.59801220e-32] [5.08483541e-32 3.38503335e-01 0.00000000e+00] [5.54642249e-32 6.61496665e-01 3.79663047e-33] [0.00000000e+00 5.08164386e-32 3.38503335e-01] [6.16032294e-33 5.66574085e-32 6.61496665e-01] [8.38503335e-01 5.00000000e-01 5.00000000e-01] [1.61496665e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.38503335e-01 5.00000000e-01] [5.00000000e-01 1.61496665e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.38503335e-01] [5.00000000e-01 5.00000000e-01 1.61496665e-01]] cellpar = Cell([[5.2756441751315055, 9.493025725160127e-33, 2.188396264930099e-33], [5.6490183011588945e-33, 5.2756441751315055, -1.456238058950321e-17], [-2.622103454470323e-33, -1.4562380589503194e-17, 5.2756441751315055]]) forces = [[-1.00791405e-09 -1.00791405e-09 -1.00791405e-09] [ 1.00791405e-09 1.00791405e-09 -1.00791405e-09] [ 1.00791405e-09 -1.00791405e-09 1.00791405e-09] [-1.00791405e-09 1.00791405e-09 1.00791405e-09] [-1.00791405e-09 -1.00791405e-09 -1.00791405e-09] [ 1.00791405e-09 1.00791405e-09 -1.00791405e-09] [ 1.00791405e-09 -1.00791405e-09 1.00791405e-09] [-1.00791405e-09 1.00791405e-09 1.00791405e-09] [ 6.68353609e-12 1.20251982e-44 4.33515567e-31] [-6.68353609e-12 -1.20263949e-44 -2.77240559e-45] [ 3.46812453e-31 6.68353609e-12 -1.86219962e-29] [-7.15655120e-45 -6.68353609e-12 1.84485900e-29] [-1.73406227e-31 -1.81017775e-29 6.68353609e-12] [ 3.32185464e-45 1.84485900e-29 -6.68353609e-12] [ 6.68353609e-12 1.20244802e-44 6.93624907e-31] [-6.68353609e-12 -1.30054670e-31 2.27595672e-31] [ 3.84745065e-31 6.68353609e-12 -1.86707667e-29] [-7.15655120e-45 -6.68353609e-12 1.82751837e-29] [-1.73406227e-31 -1.79283713e-29 6.68353609e-12] [-1.35473615e-31 1.86653477e-29 -6.68353609e-12]] stress = [ 1.02700859e-10 1.02700859e-10 1.02700859e-10 1.37209090e-28 -9.44774552e-33 5.96566311e-50] energy per atom = -2.514823330513914 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0