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: Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_004 ==== 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 16:53:21 -63.411248 1.0305 BFGS: 1 16:53:21 -63.549800 1.0031 BFGS: 2 16:53:21 -63.961789 0.8817 BFGS: 3 16:53:22 -64.246072 0.9375 BFGS: 4 16:53:22 -64.389608 0.9143 BFGS: 5 16:53:22 -64.444775 0.8529 BFGS: 6 16:53:22 -64.521738 0.7731 BFGS: 7 16:53:22 -64.612057 0.6954 BFGS: 8 16:53:22 -64.715642 0.6777 BFGS: 9 16:53:22 -64.818554 0.7797 BFGS: 10 16:53:22 -64.918151 0.8322 BFGS: 11 16:53:22 -65.010017 0.8098 BFGS: 12 16:53:22 -65.090013 0.8746 BFGS: 13 16:53:22 -65.156730 0.9165 BFGS: 14 16:53:22 -65.211469 0.9458 BFGS: 15 16:53:22 -65.251589 0.9558 BFGS: 16 16:53:22 -65.274591 0.9457 BFGS: 17 16:53:22 -65.286750 0.9314 BFGS: 18 16:53:22 -65.314444 0.8718 BFGS: 19 16:53:22 -65.332224 0.8033 BFGS: 20 16:53:22 -65.349701 0.7110 BFGS: 21 16:53:22 -65.360234 0.6535 BFGS: 22 16:53:22 -65.363987 0.6416 BFGS: 23 16:53:22 -65.364975 0.6446 BFGS: 24 16:53:22 -65.365740 0.6491 BFGS: 25 16:53:22 -65.366327 0.6524 BFGS: 26 16:53:22 -65.368400 0.6630 BFGS: 27 16:53:22 -65.370798 0.6748 BFGS: 28 16:53:22 -65.372821 0.6836 BFGS: 29 16:53:22 -65.373390 0.6836 BFGS: 30 16:53:22 -65.373508 0.6821 BFGS: 31 16:53:22 -65.373563 0.6808 BFGS: 32 16:53:22 -65.373584 0.6799 BFGS: 33 16:53:22 -65.373593 0.6793 BFGS: 34 16:53:22 -65.373596 0.6789 BFGS: 35 16:53:22 -65.373597 0.6786 BFGS: 36 16:53:22 -65.373598 0.6785 BFGS: 37 16:53:22 -65.373598 0.6784 BFGS: 38 16:53:22 -65.373598 0.6783 BFGS: 39 16:53:22 -65.373599 0.6782 BFGS: 40 16:53:22 -65.373601 0.6779 BFGS: 41 16:53:22 -65.373605 0.6776 BFGS: 42 16:53:22 -65.373617 0.6770 BFGS: 43 16:53:22 -65.373648 0.6761 BFGS: 44 16:53:22 -65.373731 0.6745 BFGS: 45 16:53:22 -65.373946 0.6717 BFGS: 46 16:53:22 -65.374508 0.6667 BFGS: 47 16:53:22 -65.375972 0.6575 BFGS: 48 16:53:22 -65.379761 0.6397 BFGS: 49 16:53:22 -65.389412 0.6041 BFGS: 50 16:53:22 -65.409822 0.5453 BFGS: 51 16:53:22 -65.436498 0.4995 BFGS: 52 16:53:22 -65.466487 0.5019 BFGS: 53 16:53:22 -65.498760 0.4864 BFGS: 54 16:53:22 -65.531906 0.4546 BFGS: 55 16:53:22 -65.564314 0.4073 BFGS: 56 16:53:22 -65.594237 0.3446 BFGS: 57 16:53:22 -65.619844 0.2663 BFGS: 58 16:53:22 -65.639176 0.1712 BFGS: 59 16:53:22 -65.649833 0.0547 BFGS: 60 16:53:22 -65.650952 0.0156 BFGS: 61 16:53:22 -65.651049 0.0085 BFGS: 62 16:53:22 -65.651091 0.0005 BFGS: 63 16:53:22 -65.651091 0.0001 BFGS: 64 16:53:22 -65.651091 0.0000 BFGS: 65 16:53:22 -65.651091 0.0000 BFGS: 66 16:53:22 -65.651091 0.0000 BFGS: 67 16:53:22 -65.651091 0.0000 Minimization converged after 67 steps. Maximum force component: 7.84402033591959e-11 eV/Angstrom Maximum stress component: 1.0855180605283219e-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 5.38608282e-33] [1.12407449e-37 7.50000000e-01 0.00000000e+00] [0.00000000e+00 7.50000000e-01 5.00000000e-01] [6.97949771e-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 0.00000000e+00] [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 1.19690729e-33] [2.50000000e-01 5.00000000e-01 1.19690729e-33]] cellpar = Cell([[5.226425620102743, -1.044580803666581e-53, -8.458415403847677e-38], [-3.4986764865976286e-54, 9.052434716742011, 6.208240644720042e-17], [-7.242572979217072e-38, 3.5631548212867066e-17, 5.149083692367205]]) forces = [[-3.03163628e-65 7.84402034e-11 5.37949926e-28] [ 3.03163628e-65 -7.84402034e-11 -5.37949926e-28] [-3.03163628e-65 7.84402034e-11 5.37949926e-28] [ 3.03163628e-65 -7.84402034e-11 -5.37949926e-28] [-3.03163628e-65 7.84402034e-11 5.37949926e-28] [ 3.03163628e-65 -7.84402034e-11 -5.37949926e-28] [-3.03163628e-65 7.84402034e-11 5.37949926e-28] [ 3.03163628e-65 -7.84402034e-11 -5.37949926e-28] [-1.00165338e-11 2.00195693e-65 1.62106974e-49] [ 1.00165338e-11 -2.00195693e-65 -1.62106974e-49] [-1.00165338e-11 2.00195693e-65 1.62106974e-49] [ 1.00165338e-11 -2.00195693e-65 -1.62106974e-49] [-1.00165338e-11 2.00195693e-65 1.62106974e-49] [ 1.00165338e-11 -2.00195693e-65 -1.62106974e-49] [-1.00165338e-11 2.00195693e-65 1.62106974e-49] [ 1.00165338e-11 -2.00195693e-65 -1.62106974e-49]] stress = [-1.08551806e-10 1.99705039e-12 4.78908777e-11 2.89841175e-27 -2.18069455e-48 -1.15347243e-64] energy per atom = -4.103193170882498 =============================================== 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.