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 15:59:00 -32.213622 8.240266 BFGS: 1 15:59:00 -35.015082 4.083089 BFGS: 2 15:59:00 -35.855936 0.832159 BFGS: 3 15:59:00 -35.890782 0.338033 BFGS: 4 15:59:00 -35.895888 0.262273 BFGS: 5 15:59:00 -35.906041 0.327846 BFGS: 6 15:59:00 -35.935141 0.787539 BFGS: 7 15:59:00 -35.966028 1.104581 BFGS: 8 15:59:00 -35.999445 1.454036 BFGS: 9 15:59:00 -36.035261 1.706932 BFGS: 10 15:59:00 -36.079877 1.916805 BFGS: 11 15:59:01 -36.192604 1.513215 BFGS: 12 15:59:01 -36.264966 1.518766 BFGS: 13 15:59:01 -36.335774 1.561367 BFGS: 14 15:59:01 -36.406393 1.619141 BFGS: 15 15:59:01 -36.476941 1.685990 BFGS: 16 15:59:01 -36.547349 1.906635 BFGS: 17 15:59:01 -36.617418 2.180904 BFGS: 18 15:59:01 -36.687058 2.513995 BFGS: 19 15:59:01 -36.753729 2.805432 BFGS: 20 15:59:01 -36.819667 3.103893 BFGS: 21 15:59:01 -36.884445 3.408944 BFGS: 22 15:59:01 -36.947616 3.720034 BFGS: 23 15:59:01 -37.008721 4.036488 BFGS: 24 15:59:01 -37.067306 4.357496 BFGS: 25 15:59:01 -37.122953 4.682082 BFGS: 26 15:59:01 -37.175346 5.009047 BFGS: 27 15:59:01 -37.224417 5.336837 BFGS: 28 15:59:02 -37.270738 5.663191 BFGS: 29 15:59:02 -37.316756 5.983990 BFGS: 30 15:59:02 -37.371942 6.287770 BFGS: 31 15:59:02 -37.439126 6.338488 BFGS: 32 15:59:02 -37.593988 6.086021 BFGS: 33 15:59:02 -37.805906 5.583678 BFGS: 34 15:59:02 -38.343033 4.823525 BFGS: 35 15:59:02 -38.887993 4.551590 BFGS: 36 15:59:02 -39.308238 4.596873 BFGS: 37 15:59:02 -39.937577 4.453326 BFGS: 38 15:59:02 -41.033743 3.869451 BFGS: 39 15:59:02 -44.247122 6.635427 BFGS: 40 15:59:02 -47.530546 3.056311 BFGS: 41 15:59:02 -48.305634 1.883559 BFGS: 42 15:59:03 -48.708592 1.846350 BFGS: 43 15:59:03 -48.941662 1.967102 BFGS: 44 15:59:03 -49.167358 2.149862 BFGS: 45 15:59:03 -49.405269 2.372582 BFGS: 46 15:59:03 -49.642471 2.603376 BFGS: 47 15:59:03 -49.881112 2.853669 BFGS: 48 15:59:03 -50.124933 3.130463 BFGS: 49 15:59:03 -50.379450 3.444024 BFGS: 50 15:59:03 -50.653611 3.820436 BFGS: 51 15:59:03 -50.962272 4.280505 BFGS: 52 15:59:03 -51.308976 4.373891 BFGS: 53 15:59:03 -51.544533 2.508224 BFGS: 54 15:59:04 -51.593174 1.796000 BFGS: 55 15:59:04 -51.611506 1.469220 BFGS: 56 15:59:04 -51.618829 1.462793 BFGS: 57 15:59:04 -51.620783 1.537493 BFGS: 58 15:59:04 -51.621169 1.538343 BFGS: 59 15:59:04 -51.630750 1.557666 BFGS: 60 15:59:04 -51.645752 1.545288 BFGS: 61 15:59:04 -51.689883 1.589212 BFGS: 62 15:59:04 -51.764004 2.792450 BFGS: 63 15:59:04 -51.890732 3.382320 BFGS: 64 15:59:04 -52.012897 1.902535 BFGS: 65 15:59:04 -52.054302 0.575041 BFGS: 66 15:59:04 -52.058313 0.048711 BFGS: 67 15:59:05 -52.058423 0.019856 BFGS: 68 15:59:05 -52.058432 0.004662 BFGS: 69 15:59:05 -52.058432 0.000094 BFGS: 70 15:59:05 -52.058432 0.000003 BFGS: 71 15:59:05 -52.058432 0.000000 BFGS: 72 15:59:05 -52.058432 0.000000 BFGS: 73 15:59:05 -52.058432 0.000000 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