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: MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_002 ==== 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 16:44:01 -62.460459 0.822743 BFGS: 1 16:44:01 -62.539641 0.759849 BFGS: 2 16:44:01 -62.803955 0.496519 BFGS: 3 16:44:01 -62.934618 0.479271 BFGS: 4 16:44:01 -62.951461 0.486101 BFGS: 5 16:44:01 -62.959430 0.486583 BFGS: 6 16:44:01 -62.992489 0.489884 BFGS: 7 16:44:01 -63.026813 0.497892 BFGS: 8 16:44:01 -63.069394 0.509910 BFGS: 9 16:44:01 -63.127850 0.643439 BFGS: 10 16:44:01 -63.208239 0.819546 BFGS: 11 16:44:01 -63.315297 1.015578 BFGS: 12 16:44:01 -63.453579 1.225227 BFGS: 13 16:44:01 -63.627136 1.442325 BFGS: 14 16:44:01 -63.819868 1.639325 BFGS: 15 16:44:01 -64.026797 1.807596 BFGS: 16 16:44:01 -64.244467 1.945439 BFGS: 17 16:44:01 -64.467352 1.979451 BFGS: 18 16:44:01 -64.688752 1.951374 BFGS: 19 16:44:01 -64.905856 1.885964 BFGS: 20 16:44:01 -65.114685 1.777706 BFGS: 21 16:44:01 -65.311000 1.621929 BFGS: 22 16:44:01 -65.490761 1.415611 BFGS: 23 16:44:01 -65.651022 1.160786 BFGS: 24 16:44:01 -65.791323 0.862641 BFGS: 25 16:44:01 -65.915327 0.735095 BFGS: 26 16:44:01 -66.033081 0.981990 BFGS: 27 16:44:01 -66.160819 1.178011 BFGS: 28 16:44:01 -66.309896 1.396105 BFGS: 29 16:44:01 -66.418466 1.815016 BFGS: 30 16:44:01 -66.526225 1.733907 BFGS: 31 16:44:01 -66.627059 1.426610 BFGS: 32 16:44:01 -66.696879 1.078999 BFGS: 33 16:44:01 -66.741626 0.744428 BFGS: 34 16:44:01 -66.767862 0.445735 BFGS: 35 16:44:01 -66.783819 0.440164 BFGS: 36 16:44:01 -66.797627 0.499508 BFGS: 37 16:44:01 -66.813741 0.464590 BFGS: 38 16:44:01 -66.830267 0.306978 BFGS: 39 16:44:01 -66.837068 0.116670 BFGS: 40 16:44:01 -66.838301 0.083175 BFGS: 41 16:44:01 -66.838872 0.101185 BFGS: 42 16:44:01 -66.839498 0.100789 BFGS: 43 16:44:01 -66.840223 0.080778 BFGS: 44 16:44:01 -66.840664 0.054518 BFGS: 45 16:44:01 -66.840946 0.051657 BFGS: 46 16:44:01 -66.841309 0.058796 BFGS: 47 16:44:01 -66.841910 0.060890 BFGS: 48 16:44:01 -66.842638 0.060803 BFGS: 49 16:44:01 -66.843094 0.031783 BFGS: 50 16:44:01 -66.843198 0.006316 BFGS: 51 16:44:01 -66.843205 0.000404 BFGS: 52 16:44:01 -66.843205 0.000051 BFGS: 53 16:44:01 -66.843205 0.000004 BFGS: 54 16:44:01 -66.843205 0.000000 BFGS: 55 16:44:01 -66.843205 0.000000 BFGS: 56 16:44:01 -66.843205 0.000000 Minimization converged after 56 steps. Maximum force component: 2.986897120642926e-09 eV/Angstrom Maximum stress component: 3.8505018155722407e-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 1.21427717e-34] [9.55190054e-38 7.50000000e-01 1.61903623e-34] [0.00000000e+00 7.50000000e-01 5.00000000e-01] [9.25701801e-38 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 4.85710868e-34] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 1.00000000e+00 0.00000000e+00] [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([[4.967707910551104, 1.5358766433125148e-55, 3.2987527006710223e-37], [-7.2757160871415305e-53, 8.60432249932192, -5.205767881589284e-18], [2.892302166543735e-36, -2.775546465232841e-18, 4.758213344465371]]) forces = [[-2.52568564e-62 2.98689712e-09 -1.80712258e-27] [ 2.52568561e-62 -2.98689712e-09 1.80712212e-27] [-2.52568561e-62 2.98689712e-09 -1.80712212e-27] [ 2.52568561e-62 -2.98689712e-09 1.80712212e-27] [-2.52568561e-62 2.98689712e-09 -1.80712212e-27] [ 2.52568561e-62 -2.98689712e-09 1.80712212e-27] [-2.52568561e-62 2.98689712e-09 -1.80712212e-27] [ 2.52568558e-62 -2.98689712e-09 1.80712167e-27] [-2.47334143e-10 -1.06910161e-51 1.83279711e-33] [ 2.47334143e-10 5.34550805e-52 -9.16398556e-34] [-2.47334143e-10 -1.06910161e-51 1.83279711e-33] [ 2.47334143e-10 5.34550805e-52 -9.16398556e-34] [-2.47334143e-10 -7.64688142e-66 -1.64239562e-47] [ 2.47334143e-10 7.64688142e-66 1.64239562e-47] [-2.47334143e-10 -5.34550805e-52 9.16398556e-34] [ 2.47334143e-10 1.06910161e-51 -1.83279711e-33]] stress = [-3.85050182e-10 -2.41930033e-10 3.34925674e-10 -4.40940064e-87 -5.21459395e-34 2.88125752e-63] 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.