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 17:11:24 0.785415 2.8107 BFGS: 1 17:11:24 0.369732 3.8802 BFGS: 2 17:11:24 -0.097983 5.2397 BFGS: 3 17:11:24 -0.513704 7.3233 BFGS: 4 17:11:24 -1.079098 4.4304 BFGS: 5 17:11:24 -1.814729 5.4557 BFGS: 6 17:11:24 -4.609088 31.8884 BFGS: 7 17:11:24 -3.953062 5.6661 BFGS: 8 17:11:24 -4.174830 5.4632 BFGS: 9 17:11:24 -5.146247 30.0731 BFGS: 10 17:11:24 -4.494853 5.6061 BFGS: 11 17:11:24 -4.754973 6.8906 BFGS: 12 17:11:25 -3.836090 11.2308 BFGS: 13 17:11:25 -5.855744 7.9615 BFGS: 14 17:11:25 -3.981273 5.7262 BFGS: 15 17:11:25 -4.809687 5.9156 BFGS: 16 17:11:25 -4.061731 8.4652 BFGS: 17 17:11:25 -4.574059 7.1593 BFGS: 18 17:11:25 -5.226477 5.7562 BFGS: 19 17:11:25 -5.719030 4.3780 BFGS: 20 17:11:25 -6.046492 3.0636 BFGS: 21 17:11:25 -6.251975 3.6945 BFGS: 22 17:11:25 -6.396135 3.9642 BFGS: 23 17:11:25 -6.486431 3.9227 BFGS: 24 17:11:25 -6.539610 3.7248 BFGS: 25 17:11:25 -6.567513 3.4586 BFGS: 26 17:11:25 -6.583331 3.1494 BFGS: 27 17:11:25 -6.591882 2.8542 BFGS: 28 17:11:25 -6.597998 2.5586 BFGS: 29 17:11:25 -6.604717 2.2272 BFGS: 30 17:11:25 -6.616047 1.7463 BFGS: 31 17:11:25 -6.631917 1.2762 BFGS: 32 17:11:25 -6.653097 0.8710 BFGS: 33 17:11:25 -6.680035 0.5903 BFGS: 34 17:11:25 -6.710855 0.4506 BFGS: 35 17:11:25 -6.730171 0.2541 BFGS: 36 17:11:25 -6.732576 0.4774 BFGS: 37 17:11:25 -6.732813 0.5581 BFGS: 38 17:11:25 -6.732864 0.5689 BFGS: 39 17:11:25 -6.733253 0.6390 BFGS: 40 17:11:25 -6.733768 0.7013 BFGS: 41 17:11:25 -6.735570 0.8520 BFGS: 42 17:11:25 -6.739695 1.0120 BFGS: 43 17:11:25 -6.745245 1.0573 BFGS: 44 17:11:25 -6.751132 0.9971 BFGS: 45 17:11:25 -6.756611 0.8494 BFGS: 46 17:11:25 -6.760918 0.6053 BFGS: 47 17:11:25 -6.763071 0.2799 BFGS: 48 17:11:25 -6.764496 0.2180 BFGS: 49 17:11:25 -6.766349 0.0577 BFGS: 50 17:11:25 -6.766451 0.0123 BFGS: 51 17:11:25 -6.766457 0.0007 BFGS: 52 17:11:25 -6.766457 0.0001 BFGS: 53 17:11:25 -6.766457 0.0000 BFGS: 54 17:11:25 -6.766457 0.0000 BFGS: 55 17:11:25 -6.766457 0.0000 BFGS: 56 17:11:25 -6.766457 0.0000 Minimization converged after 56 steps. Maximum force component: 1.5210423893366407e-09 eV/Angstrom Maximum stress component: 6.448229400581561e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P'] basis = [[0.00000000e+00 0.00000000e+00 9.99401027e-02] [0.00000000e+00 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([[2.9701230889518904, 4.045731856291733e-34, 1.0876754670511233e-32], [6.233653240445018e-34, 2.9701230889518886, 3.7097938728427664e-17], [-8.91051933055725e-33, -3.6127459903739856e-16, 9.590525795674692]]) forces = [[ 7.32191871e-32 5.72978288e-26 -1.52104239e-09] [-4.34738924e-32 -5.72977259e-26 1.52104239e-09] [ 8.00834859e-32 5.72978323e-26 -1.52104239e-09] [-5.26262908e-32 -5.72977316e-26 1.52104239e-09]] stress = [1.32504329e-11 1.32504329e-11 6.44822940e-11 3.11864683e-26 4.32716637e-34 2.03166197e-49] energy per atom = -1.6916143691547134 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0