element(s): ['P'] AFLOW prototype label: A_tI4_139_e Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4848', '4.3092402', '0.10450128'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['P'] representative atom coordinates = [[0. 0. 0.10450128]] spacegroup = 139 cell = [[2.4848, 0, 0], [0, 2.4848, 0], [0, 0, 10.7076]] ========================================= Step Time Energy fmax BFGS: 0 17:23:26 0.785415 2.810738 BFGS: 1 17:23:26 0.369732 3.880151 BFGS: 2 17:23:26 -0.097983 5.239731 BFGS: 3 17:23:27 -0.513704 7.323277 BFGS: 4 17:23:27 -1.079098 4.430445 BFGS: 5 17:23:27 -1.814729 5.455682 BFGS: 6 17:23:27 -4.609088 31.888432 BFGS: 7 17:23:27 -3.953062 5.666143 BFGS: 8 17:23:27 -4.174830 5.463188 BFGS: 9 17:23:27 -5.146247 30.073103 BFGS: 10 17:23:27 -4.494853 5.606098 BFGS: 11 17:23:27 -4.754973 6.890636 BFGS: 12 17:23:27 -3.836090 11.230826 BFGS: 13 17:23:27 -5.855744 7.961515 BFGS: 14 17:23:27 -3.981273 5.726243 BFGS: 15 17:23:27 -4.809687 5.915622 BFGS: 16 17:23:27 -4.061731 8.465151 BFGS: 17 17:23:27 -4.574059 7.159289 BFGS: 18 17:23:27 -5.226477 5.756188 BFGS: 19 17:23:27 -5.719030 4.378013 BFGS: 20 17:23:27 -6.046492 3.063600 BFGS: 21 17:23:27 -6.251975 3.694495 BFGS: 22 17:23:27 -6.396135 3.964208 BFGS: 23 17:23:27 -6.486431 3.922674 BFGS: 24 17:23:27 -6.539610 3.724753 BFGS: 25 17:23:27 -6.567513 3.458571 BFGS: 26 17:23:27 -6.583331 3.149398 BFGS: 27 17:23:27 -6.591882 2.854230 BFGS: 28 17:23:27 -6.597998 2.558569 BFGS: 29 17:23:27 -6.604717 2.227171 BFGS: 30 17:23:27 -6.616047 1.746299 BFGS: 31 17:23:27 -6.631917 1.276207 BFGS: 32 17:23:27 -6.653097 0.871017 BFGS: 33 17:23:27 -6.680035 0.590317 BFGS: 34 17:23:27 -6.710855 0.450577 BFGS: 35 17:23:27 -6.730171 0.254123 BFGS: 36 17:23:27 -6.732576 0.477434 BFGS: 37 17:23:27 -6.732813 0.558103 BFGS: 38 17:23:27 -6.732864 0.568916 BFGS: 39 17:23:27 -6.733253 0.639034 BFGS: 40 17:23:27 -6.733768 0.701338 BFGS: 41 17:23:27 -6.735570 0.852013 BFGS: 42 17:23:27 -6.739695 1.011950 BFGS: 43 17:23:27 -6.745245 1.057269 BFGS: 44 17:23:27 -6.751132 0.997141 BFGS: 45 17:23:27 -6.756611 0.849391 BFGS: 46 17:23:27 -6.760918 0.605299 BFGS: 47 17:23:27 -6.763071 0.279949 BFGS: 48 17:23:27 -6.764496 0.217988 BFGS: 49 17:23:27 -6.766349 0.057663 BFGS: 50 17:23:27 -6.766451 0.012344 BFGS: 51 17:23:27 -6.766457 0.000666 BFGS: 52 17:23:27 -6.766457 0.000057 BFGS: 53 17:23:27 -6.766457 0.000009 BFGS: 54 17:23:27 -6.766457 0.000000 BFGS: 55 17:23:28 -6.766457 0.000000 BFGS: 56 17:23:28 -6.766457 0.000000 Minimization converged after 56 steps. Maximum force component: 1.520945297681551e-09 eV/Angstrom Maximum stress component: 6.447824231428779e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P'] basis = [[6.27394249e-33 8.29996015e-33 9.99401027e-02] [7.97747056e-33 1.60045605e-16 9.00059897e-01] [5.00000000e-01 5.00000000e-01 5.99940103e-01] [5.00000000e-01 5.00000000e-01 4.00059897e-01]] cellpar = Cell([[2.97012308895193, -6.701373076350383e-35, -7.05281226238765e-32], [7.823119762583019e-35, 2.9701230889519294, -1.755091146159308e-16], [-3.7321356170535764e-32, -1.153628237137172e-15, 9.59052579567467]]) forces = [[-1.61082212e-30 1.82950930e-25 -1.52094530e-09] [-2.34301399e-30 -1.82952541e-25 1.52094530e-09] [-1.61082212e-30 1.82950930e-25 -1.52094530e-09] [-2.34301399e-30 -1.82952541e-25 1.52094530e-09]] stress = [ 1.32611500e-11 1.32611500e-11 6.44782423e-11 3.09147260e-26 -2.16358321e-34 -8.85639083e-50] energy per atom = -1.6916143691547068 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0