element(s): ['Ce', 'Si'] AFLOW prototype label: A3B2_tP10_127_ah_g Parameter names: ['a', 'c/a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['7.8772', '0.54948459', '0.60954378', '0.1776152'] Parameter values for parameter set 1: ['7.643', '0.52450608', '0.61370809', '0.18027753'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Ce', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.1776152 0.6776152 0.5 ] [0.60954378 0.10954378 0. ]] spacegroup = 127 cell = [[7.8772, 0, 0], [0, 7.8772, 0], [0, 0, 4.3284]] ========================================= Step Time Energy fmax BFGS: 0 16:12:08 -192.687543 20.2070 BFGS: 1 16:12:08 -196.922979 15.4483 BFGS: 2 16:12:08 -199.658369 11.3871 BFGS: 3 16:12:08 -201.606552 7.6483 BFGS: 4 16:12:08 -202.773038 4.5872 BFGS: 5 16:12:08 -203.359602 2.2592 BFGS: 6 16:12:08 -203.533555 0.4306 BFGS: 7 16:12:08 -203.542121 0.5906 BFGS: 8 16:12:09 -203.559983 0.8950 BFGS: 9 16:12:09 -203.587413 1.0758 BFGS: 10 16:12:09 -203.616263 1.2144 BFGS: 11 16:12:09 -203.646049 1.3165 BFGS: 12 16:12:09 -203.676613 1.3978 BFGS: 13 16:12:09 -203.707680 1.4682 BFGS: 14 16:12:09 -203.739367 1.5307 BFGS: 15 16:12:09 -203.771032 1.7492 BFGS: 16 16:12:09 -203.802558 1.9648 BFGS: 17 16:12:09 -203.833684 2.1765 BFGS: 18 16:12:09 -203.864271 2.3833 BFGS: 19 16:12:09 -203.894432 2.5837 BFGS: 20 16:12:09 -203.924754 2.7760 BFGS: 21 16:12:09 -203.956600 2.9578 BFGS: 22 16:12:09 -203.992683 3.1259 BFGS: 23 16:12:09 -204.035961 3.2784 BFGS: 24 16:12:09 -204.092054 3.4035 BFGS: 25 16:12:09 -204.167223 3.4968 BFGS: 26 16:12:09 -204.268174 3.5466 BFGS: 27 16:12:09 -204.400390 3.5330 BFGS: 28 16:12:09 -204.583418 3.4050 BFGS: 29 16:12:09 -204.835875 3.0943 BFGS: 30 16:12:09 -205.215352 3.3908 BFGS: 31 16:12:09 -205.550918 3.7256 BFGS: 32 16:12:09 -205.720059 2.6867 BFGS: 33 16:12:09 -205.809432 1.3759 BFGS: 34 16:12:09 -205.841697 0.1283 BFGS: 35 16:12:09 -205.842126 0.0158 BFGS: 36 16:12:09 -205.842134 0.0144 BFGS: 37 16:12:09 -205.842137 0.0009 BFGS: 38 16:12:09 -205.842137 0.0000 BFGS: 39 16:12:09 -205.842137 0.0000 BFGS: 40 16:12:09 -205.842137 0.0000 Minimization converged after 40 steps. Maximum force component: 2.465624672144576e-09 eV/Angstrom Maximum stress component: 1.0141890882502937e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.55898475e-01 6.55898475e-01 5.00000000e-01] [8.44101525e-01 3.44101525e-01 5.00000000e-01] [3.44101525e-01 1.55898475e-01 5.00000000e-01] [6.55898475e-01 8.44101525e-01 5.00000000e-01] [6.37284813e-01 1.37284813e-01 0.00000000e+00] [3.62715187e-01 8.62715187e-01 0.00000000e+00] [8.62715187e-01 6.37284813e-01 0.00000000e+00] [1.37284813e-01 3.62715187e-01 3.83986856e-34]] cellpar = Cell([[8.508218853252426, -5.210985796472798e-35, -6.807443909431559e-32], [-7.18230635716501e-35, 8.508218853252428, 2.3405607092143344e-17], [9.463816086829809e-32, 1.6795810653344887e-17, 4.012491394316158]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.46562467e-09 -2.46562467e-09 -6.78278771e-27] [ 2.46562467e-09 2.46562467e-09 6.78278771e-27] [ 2.46562467e-09 -2.46562467e-09 -6.78278771e-27] [-2.46562467e-09 2.46562467e-09 6.78278771e-27] [-6.97361895e-10 -6.97361895e-10 -1.91840135e-27] [ 6.97361895e-10 6.97361895e-10 1.91840135e-27] [ 6.97361895e-10 -6.97361895e-10 -1.91840135e-27] [-6.97361895e-10 6.97361895e-10 1.91840135e-27]] stress = [-7.24661380e-11 -7.24661380e-11 -1.01418909e-10 4.60160861e-26 -2.88840229e-33 6.23140846e-49] energy per atom = -20.584213720850578 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Ce', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.18027753 0.68027753 0.5 ] [0.61370809 0.11370809 0. ]] spacegroup = 127 cell = [[7.643, 0, 0], [0, 7.643, 0], [0, 0, 4.0088]] ========================================= Step Time Energy fmax BFGS: 0 16:12:12 -128.011414 77.9181 BFGS: 1 16:12:12 -141.676932 67.9104 BFGS: 2 16:12:12 -151.034876 59.9763 BFGS: 3 16:12:12 -162.067083 51.3172 BFGS: 4 16:12:12 -169.507592 44.6873 BFGS: 5 16:12:12 -176.241326 38.5983 BFGS: 6 16:12:12 -181.544707 33.7467 BFGS: 7 16:12:12 -185.995034 29.6700 BFGS: 8 16:12:12 -189.662154 26.0723 BFGS: 9 16:12:12 -192.725179 22.8586 BFGS: 10 16:12:12 -195.280213 19.9848 BFGS: 11 16:12:13 -197.417475 17.3923 BFGS: 12 16:12:13 -199.203020 15.0537 BFGS: 13 16:12:13 -200.689838 12.9276 BFGS: 14 16:12:13 -201.921909 11.0000 BFGS: 15 16:12:13 -202.933375 9.2159 BFGS: 16 16:12:13 -203.755922 7.5794 BFGS: 17 16:12:13 -204.411938 6.0718 BFGS: 18 16:12:13 -204.922518 4.6817 BFGS: 19 16:12:13 -205.305107 3.4058 BFGS: 20 16:12:13 -205.573321 2.2190 BFGS: 21 16:12:13 -205.739692 1.1283 BFGS: 22 16:12:13 -205.816216 0.6014 BFGS: 23 16:12:13 -205.826707 0.7455 BFGS: 24 16:12:13 -205.830406 0.6785 BFGS: 25 16:12:13 -205.839151 0.2939 BFGS: 26 16:12:13 -205.841447 0.1101 BFGS: 27 16:12:13 -205.842036 0.0393 BFGS: 28 16:12:13 -205.842115 0.0161 BFGS: 29 16:12:14 -205.842136 0.0050 BFGS: 30 16:12:14 -205.842137 0.0008 BFGS: 31 16:12:14 -205.842137 0.0004 BFGS: 32 16:12:14 -205.842137 0.0001 BFGS: 33 16:12:14 -205.842137 0.0000 BFGS: 34 16:12:14 -205.842137 0.0000 BFGS: 35 16:12:14 -205.842137 0.0000 Minimization converged after 35 steps. Maximum force component: 2.716509425779379e-10 eV/Angstrom Maximum stress component: 5.472699046929431e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.55898475e-01 6.55898475e-01 5.00000000e-01] [8.44101525e-01 3.44101525e-01 5.00000000e-01] [3.44101525e-01 1.55898475e-01 5.00000000e-01] [6.55898475e-01 8.44101525e-01 5.00000000e-01] [6.37284813e-01 1.37284813e-01 1.91993428e-34] [3.62715187e-01 8.62715187e-01 0.00000000e+00] [8.62715187e-01 6.37284813e-01 0.00000000e+00] [1.37284813e-01 3.62715187e-01 0.00000000e+00]] cellpar = Cell([[8.508218853266785, -2.7355230967333116e-34, 4.747000735438912e-32], [-1.4449466547637693e-34, 8.508218853266783, -4.6158780996739705e-17], [4.629001710844723e-32, -2.359595184207973e-17, 4.0124913943793805]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.89528687e-11 -6.89528687e-11 3.74083039e-28] [ 6.89528687e-11 6.89528687e-11 -3.74083039e-28] [ 6.89528687e-11 -6.89528687e-11 3.74083039e-28] [-6.89528687e-11 6.89528687e-11 -3.74083039e-28] [-2.71650943e-10 -2.71650943e-10 1.47376044e-27] [ 2.71650943e-10 2.71650943e-10 -1.47376044e-27] [ 2.71650943e-10 -2.71650943e-10 1.47376044e-27] [-2.71650943e-10 2.71650943e-10 -1.47376044e-27]] stress = [ 1.19429611e-11 1.19429611e-11 5.47269905e-11 -2.51456069e-29 2.88840229e-33 -9.65919927e-50] energy per atom = -20.58421372085049 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0