element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 17:00:29 -62.460459 0.822743 BFGS: 1 17:00:30 -62.539641 0.759849 BFGS: 2 17:00:30 -62.803955 0.496519 BFGS: 3 17:00:30 -62.934618 0.479271 BFGS: 4 17:00:30 -62.951461 0.486101 BFGS: 5 17:00:30 -62.959430 0.486583 BFGS: 6 17:00:30 -62.992489 0.489884 BFGS: 7 17:00:30 -63.026813 0.497892 BFGS: 8 17:00:30 -63.069394 0.509909 BFGS: 9 17:00:30 -63.127851 0.643440 BFGS: 10 17:00:30 -63.208240 0.819547 BFGS: 11 17:00:30 -63.315298 1.015580 BFGS: 12 17:00:30 -63.453580 1.225229 BFGS: 13 17:00:30 -63.627138 1.442327 BFGS: 14 17:00:30 -63.819870 1.639327 BFGS: 15 17:00:30 -64.026799 1.807598 BFGS: 16 17:00:30 -64.244469 1.945441 BFGS: 17 17:00:30 -64.467354 1.979452 BFGS: 18 17:00:31 -64.688754 1.951375 BFGS: 19 17:00:31 -64.905858 1.885964 BFGS: 20 17:00:31 -65.114687 1.777707 BFGS: 21 17:00:31 -65.311002 1.621930 BFGS: 22 17:00:31 -65.490763 1.415611 BFGS: 23 17:00:31 -65.651025 1.160787 BFGS: 24 17:00:31 -65.791326 0.862642 BFGS: 25 17:00:31 -65.915330 0.735093 BFGS: 26 17:00:31 -66.033084 0.981987 BFGS: 27 17:00:31 -66.160822 1.178007 BFGS: 28 17:00:31 -66.309900 1.396104 BFGS: 29 17:00:31 -66.418469 1.815012 BFGS: 30 17:00:31 -66.526228 1.733900 BFGS: 31 17:00:31 -66.627061 1.426602 BFGS: 32 17:00:31 -66.696881 1.078990 BFGS: 33 17:00:31 -66.741627 0.744419 BFGS: 34 17:00:31 -66.767863 0.445727 BFGS: 35 17:00:31 -66.783819 0.440168 BFGS: 36 17:00:31 -66.797627 0.499510 BFGS: 37 17:00:31 -66.813742 0.464588 BFGS: 38 17:00:31 -66.830268 0.306972 BFGS: 39 17:00:31 -66.837068 0.116667 BFGS: 40 17:00:31 -66.838301 0.083176 BFGS: 41 17:00:31 -66.838872 0.101184 BFGS: 42 17:00:31 -66.839498 0.100789 BFGS: 43 17:00:31 -66.840223 0.080777 BFGS: 44 17:00:31 -66.840664 0.054517 BFGS: 45 17:00:31 -66.840946 0.051657 BFGS: 46 17:00:31 -66.841309 0.058796 BFGS: 47 17:00:31 -66.841910 0.060890 BFGS: 48 17:00:31 -66.842638 0.060802 BFGS: 49 17:00:31 -66.843094 0.031782 BFGS: 50 17:00:31 -66.843198 0.006316 BFGS: 51 17:00:31 -66.843205 0.000404 BFGS: 52 17:00:31 -66.843205 0.000051 BFGS: 53 17:00:31 -66.843205 0.000004 BFGS: 54 17:00:31 -66.843205 0.000000 BFGS: 55 17:00:31 -66.843205 0.000000 BFGS: 56 17:00:31 -66.843205 0.000000 Minimization converged after 56 steps. Maximum force component: 2.986758482274562e-09 eV/Angstrom Maximum stress component: 3.850326041226983e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.50000000e-01 0.00000000e+00] [1.56340679e-36 7.50000000e-01 0.00000000e+00] [0.00000000e+00 7.50000000e-01 5.00000000e-01] [2.58489927e-53 2.50000000e-01 5.00000000e-01] [5.00000000e-01 2.50000000e-01 5.00000000e-01] [5.00000000e-01 7.50000000e-01 5.00000000e-01] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 1.00000000e+00 5.13691031e-36] [7.50000000e-01 1.00000000e+00 0.00000000e+00] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 1.00000000e+00 5.00000000e-01] [2.50000000e-01 1.00000000e+00 5.00000000e-01] [7.50000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[4.967707910551187, -4.1307370154256493e-54, 1.138913212094083e-37], [-1.24975988875748e-53, 8.604322499321865, 1.9377666578129612e-16], [-2.848739766093441e-37, 9.331667305289132e-17, 4.758213344465302]]) forces = [[-4.33820437e-63 2.98675848e-09 6.72643430e-26] [ 4.33820437e-63 -2.98675848e-09 -6.72643430e-26] [-4.33820437e-63 2.98675848e-09 6.72643430e-26] [ 4.33820437e-63 -2.98675848e-09 -6.72643430e-26] [-4.33820437e-63 2.98675848e-09 6.72643430e-26] [ 4.33820437e-63 -2.98675848e-09 -6.72643430e-26] [-4.33820437e-63 2.98675848e-09 6.72643430e-26] [ 4.33820437e-63 -2.98675848e-09 -6.72643430e-26] [-2.47503016e-10 2.05803137e-64 -5.67433633e-48] [ 2.47503016e-10 -2.05803137e-64 5.67433633e-48] [-2.47503016e-10 2.05803137e-64 -5.67433633e-48] [ 2.47503016e-10 -2.05803137e-64 5.67433633e-48] [-2.47503016e-10 2.05803137e-64 -5.67433633e-48] [ 2.47503016e-10 -2.05803137e-64 5.67433633e-48] [-2.47503016e-10 2.05803137e-64 -5.67433633e-48] [ 2.47503016e-10 -2.05803137e-64 5.67433633e-48]] stress = [-3.85032604e-10 -2.41939052e-10 3.34879263e-10 -1.27890312e-25 1.04291879e-33 3.94825221e-50] energy per atom = -4.177700327991131 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oF16_69_gh, while relaxed is A_hP1_191_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.