element(s): ['B', 'N'] AFLOW prototype label: AB_hP4_187_ad_be Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5122', '3.2395112'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'N', 'N'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.5 ] [0. 0. 0.5 ] [0.66666667 0.33333333 0. ]] spacegroup = 187 cell = [[2.5122, 0, 0], [-1.2561, 2.1756290193873, 0], [0, 0, 8.1383]] ========================================= Step Time Energy fmax BFGS: 0 12:05:55 -26.904947 4.010326 BFGS: 1 12:05:55 -27.366502 9.774062 BFGS: 2 12:05:55 -26.929725 10.478549 BFGS: 3 12:05:55 -27.495320 10.139493 BFGS: 4 12:05:55 -27.089246 3.817796 BFGS: 5 12:05:55 -27.201009 4.807439 BFGS: 6 12:05:55 -27.193380 11.053907 BFGS: 7 12:05:55 -27.429012 11.186118 BFGS: 8 12:05:55 -27.562918 7.944830 BFGS: 9 12:05:55 -27.611920 2.541918 BFGS: 10 12:05:55 -27.615223 0.612529 BFGS: 11 12:05:55 -27.615528 0.074273 BFGS: 12 12:05:55 -27.615641 0.102708 BFGS: 13 12:05:55 -27.616460 0.744730 BFGS: 14 12:05:55 -27.618107 1.547563 BFGS: 15 12:05:55 -27.620554 2.218622 BFGS: 16 12:05:55 -27.623173 2.653576 BFGS: 17 12:05:55 -27.625948 2.950661 BFGS: 18 12:05:55 -27.628839 3.153468 BFGS: 19 12:05:55 -27.631823 3.286095 BFGS: 20 12:05:55 -27.634898 3.370159 BFGS: 21 12:05:55 -27.638075 3.432167 BFGS: 22 12:05:55 -27.641501 3.464175 BFGS: 23 12:05:55 -27.645309 3.455199 BFGS: 24 12:05:55 -27.649537 3.407447 BFGS: 25 12:05:55 -27.654159 3.329622 BFGS: 26 12:05:55 -27.659112 3.232365 BFGS: 27 12:05:55 -27.664301 3.126322 BFGS: 28 12:05:55 -27.669615 3.021540 BFGS: 29 12:05:56 -27.674901 2.926997 BFGS: 30 12:05:56 -27.679985 2.836426 BFGS: 31 12:05:56 -27.684734 2.734668 BFGS: 32 12:05:56 -27.689015 2.599862 BFGS: 33 12:05:56 -27.692682 2.408083 BFGS: 34 12:05:56 -27.695525 2.119560 BFGS: 35 12:05:56 -27.697216 1.597865 BFGS: 36 12:05:56 -27.697849 1.132850 BFGS: 37 12:05:56 -27.698590 0.059318 BFGS: 38 12:05:56 -27.698590 0.003987 BFGS: 39 12:05:56 -27.698588 0.001019 BFGS: 40 12:05:56 -27.698588 0.000049 BFGS: 41 12:05:56 -27.698588 0.000001 BFGS: 42 12:05:56 -27.698588 0.000000 Minimization converged after 42 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.0205436426130935e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'N', 'N'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [1.26091361e-35 1.77106285e-35 5.00000000e-01] [6.66666667e-01 3.33333333e-01 0.00000000e+00]] cellpar = Cell([[2.552773557243536, -5.585486922490453e-18, 1.23049989681273e-28], [-1.276386778621768, 2.2107667506820716, 2.460999330245162e-28], [3.090931109020432e-28, 8.922729977426009e-28, 5.902078429626102]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.02054364e-10 -1.02054364e-10 3.87738768e-11 -2.59792159e-33 -1.36392068e-34 3.58712774e-27] energy per atom = -6.868967480028908 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0