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 15:44:39 -32.213622 8.240266 BFGS: 1 15:44:40 -35.015082 4.083089 BFGS: 2 15:44:40 -35.855936 0.832159 BFGS: 3 15:44:40 -35.890782 0.338033 BFGS: 4 15:44:40 -35.895888 0.262273 BFGS: 5 15:44:40 -35.906041 0.327846 BFGS: 6 15:44:40 -35.935141 0.787539 BFGS: 7 15:44:40 -35.966028 1.104581 BFGS: 8 15:44:40 -35.999445 1.454036 BFGS: 9 15:44:40 -36.035261 1.706932 BFGS: 10 15:44:40 -36.079877 1.916805 BFGS: 11 15:44:40 -36.192604 1.513215 BFGS: 12 15:44:40 -36.264966 1.518766 BFGS: 13 15:44:40 -36.335774 1.561367 BFGS: 14 15:44:40 -36.406393 1.619141 BFGS: 15 15:44:40 -36.476941 1.685990 BFGS: 16 15:44:40 -36.547349 1.906635 BFGS: 17 15:44:41 -36.617418 2.180904 BFGS: 18 15:44:41 -36.687058 2.513995 BFGS: 19 15:44:41 -36.753729 2.805432 BFGS: 20 15:44:41 -36.819667 3.103893 BFGS: 21 15:44:41 -36.884445 3.408944 BFGS: 22 15:44:41 -36.947616 3.720034 BFGS: 23 15:44:41 -37.008721 4.036488 BFGS: 24 15:44:41 -37.067306 4.357496 BFGS: 25 15:44:41 -37.122953 4.682082 BFGS: 26 15:44:41 -37.175346 5.009047 BFGS: 27 15:44:41 -37.224417 5.336837 BFGS: 28 15:44:41 -37.270738 5.663191 BFGS: 29 15:44:41 -37.316756 5.983990 BFGS: 30 15:44:41 -37.371942 6.287770 BFGS: 31 15:44:41 -37.439126 6.338488 BFGS: 32 15:44:41 -37.593988 6.086021 BFGS: 33 15:44:41 -37.805906 5.583678 BFGS: 34 15:44:41 -38.343033 4.823525 BFGS: 35 15:44:42 -38.887993 4.551590 BFGS: 36 15:44:42 -39.308238 4.596873 BFGS: 37 15:44:42 -39.937577 4.453326 BFGS: 38 15:44:42 -41.033743 3.869451 BFGS: 39 15:44:42 -44.247123 6.635427 BFGS: 40 15:44:42 -47.530546 3.056311 BFGS: 41 15:44:42 -48.305634 1.883559 BFGS: 42 15:44:42 -48.708592 1.846350 BFGS: 43 15:44:42 -48.941662 1.967102 BFGS: 44 15:44:42 -49.167358 2.149862 BFGS: 45 15:44:42 -49.405269 2.372582 BFGS: 46 15:44:42 -49.642471 2.603376 BFGS: 47 15:44:42 -49.881112 2.853669 BFGS: 48 15:44:42 -50.124933 3.130463 BFGS: 49 15:44:43 -50.379450 3.444024 BFGS: 50 15:44:43 -50.653611 3.820436 BFGS: 51 15:44:43 -50.962272 4.280505 BFGS: 52 15:44:43 -51.308976 4.373891 BFGS: 53 15:44:43 -51.544533 2.508224 BFGS: 54 15:44:43 -51.593174 1.795999 BFGS: 55 15:44:43 -51.611506 1.469220 BFGS: 56 15:44:43 -51.618829 1.462793 BFGS: 57 15:44:43 -51.620783 1.537493 BFGS: 58 15:44:43 -51.621169 1.538343 BFGS: 59 15:44:43 -51.630750 1.557668 BFGS: 60 15:44:43 -51.645751 1.545293 BFGS: 61 15:44:43 -51.689881 1.589172 BFGS: 62 15:44:44 -51.764001 2.792411 BFGS: 63 15:44:44 -51.890728 3.382324 BFGS: 64 15:44:44 -52.012895 1.902586 BFGS: 65 15:44:44 -52.054301 0.575050 BFGS: 66 15:44:44 -52.058313 0.048726 BFGS: 67 15:44:44 -52.058423 0.019854 BFGS: 68 15:44:44 -52.058432 0.004664 BFGS: 69 15:44:44 -52.058432 0.000094 BFGS: 70 15:44:44 -52.058432 0.000003 BFGS: 71 15:44:44 -52.058432 0.000000 BFGS: 72 15:44:44 -52.058432 0.000000 BFGS: 73 15:44:44 -52.058432 0.000000 Minimization converged after 73 steps. Maximum force component: 1.0079630682441496e-09 eV/Angstrom Maximum stress component: 1.0276105733154009e-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 = [[0.17170469 0.17170469 0.17170469] [0.82829531 0.82829531 0.17170469] [0.82829531 0.17170469 0.82829531] [0.17170469 0.82829531 0.82829531] [0.67170469 0.67170469 0.67170469] [0.32829531 0.32829531 0.67170469] [0.32829531 0.67170469 0.32829531] [0.67170469 0.32829531 0.32829531] [0.33850334 0. 0. ] [0.66149666 0. 0. ] [0. 0.33850334 0. ] [0. 0.66149666 0. ] [0. 0. 0.33850334] [0. 0. 0.66149666] [0.83850334 0.5 0.5 ] [0.16149666 0.5 0.5 ] [0.5 0.83850334 0.5 ] [0.5 0.16149666 0.5 ] [0.5 0.5 0.83850334] [0.5 0.5 0.16149666]] cellpar = Cell([[5.275644175131508, 3.6260130542318604e-32, 1.375295113052932e-32], [4.0617366555082395e-32, 5.275644175131508, -2.852891807148826e-17], [1.5952823726535324e-32, -2.8528918071488245e-17, 5.275644175131508]]) forces = [[-1.00796307e-09 -1.00796307e-09 -1.00796307e-09] [ 1.00796307e-09 1.00796307e-09 -1.00796307e-09] [ 1.00796307e-09 -1.00796307e-09 1.00796307e-09] [-1.00796307e-09 1.00796307e-09 1.00796307e-09] [-1.00796307e-09 -1.00796307e-09 -1.00796307e-09] [ 1.00796307e-09 1.00796307e-09 -1.00796307e-09] [ 1.00796307e-09 -1.00796307e-09 1.00796307e-09] [-1.00796307e-09 1.00796307e-09 1.00796307e-09] [ 6.44061487e-12 -1.38724981e-30 8.67031133e-31] [-6.44061487e-12 -5.20218680e-31 -4.33515567e-32] [ 8.67031133e-31 6.44061487e-12 -3.62159395e-29] [-1.73406227e-31 -6.44061487e-12 3.44818773e-29] [-1.32222248e-30 -3.41350648e-29 6.44061487e-12] [-5.20218680e-31 3.49045549e-29 -6.44061487e-12] [ 6.44061487e-12 -1.38724981e-30 6.93624907e-31] [-6.44061487e-12 -6.93624907e-31 -1.67861346e-44] [ 6.93624907e-31 6.44061487e-12 -3.62159395e-29] [-4.95865162e-44 -6.44061487e-12 3.69095644e-29] [-1.38724981e-30 -3.41350648e-29 6.44061487e-12] [-6.93624907e-31 3.48286897e-29 -6.44061487e-12]] stress = [1.02761057e-10 1.02761057e-10 1.02761057e-10 9.73469815e-27 9.44774552e-33 2.88136944e-49] energy per atom = -2.5148233305139316 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0