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 17:00:33 -63.411248 1.030459 BFGS: 1 17:00:33 -63.549800 1.003129 BFGS: 2 17:00:33 -63.961789 0.881678 BFGS: 3 17:00:33 -64.246072 0.937462 BFGS: 4 17:00:33 -64.389608 0.914335 BFGS: 5 17:00:34 -64.444775 0.852886 BFGS: 6 17:00:34 -64.521738 0.773103 BFGS: 7 17:00:34 -64.612057 0.695389 BFGS: 8 17:00:34 -64.715642 0.677737 BFGS: 9 17:00:34 -64.818554 0.779745 BFGS: 10 17:00:35 -64.918151 0.832226 BFGS: 11 17:00:35 -65.010017 0.809818 BFGS: 12 17:00:36 -65.090013 0.874606 BFGS: 13 17:00:36 -65.156730 0.916454 BFGS: 14 17:00:36 -65.211469 0.945776 BFGS: 15 17:00:37 -65.251589 0.955827 BFGS: 16 17:00:37 -65.274591 0.945716 BFGS: 17 17:00:37 -65.286750 0.931416 BFGS: 18 17:00:37 -65.314444 0.871760 BFGS: 19 17:00:38 -65.332224 0.803324 BFGS: 20 17:00:38 -65.349701 0.711042 BFGS: 21 17:00:38 -65.360234 0.653477 BFGS: 22 17:00:38 -65.363987 0.641552 BFGS: 23 17:00:38 -65.364975 0.644592 BFGS: 24 17:00:39 -65.365740 0.649142 BFGS: 25 17:00:39 -65.366327 0.652361 BFGS: 26 17:00:39 -65.368400 0.663045 BFGS: 27 17:00:39 -65.370798 0.674822 BFGS: 28 17:00:39 -65.372821 0.683591 BFGS: 29 17:00:40 -65.373390 0.683603 BFGS: 30 17:00:40 -65.373508 0.682123 BFGS: 31 17:00:40 -65.373563 0.680791 BFGS: 32 17:00:40 -65.373584 0.679855 BFGS: 33 17:00:40 -65.373593 0.679254 BFGS: 34 17:00:40 -65.373596 0.678857 BFGS: 35 17:00:40 -65.373597 0.678635 BFGS: 36 17:00:40 -65.373598 0.678455 BFGS: 37 17:00:40 -65.373598 0.678411 BFGS: 38 17:00:40 -65.373598 0.678274 BFGS: 39 17:00:40 -65.373599 0.678180 BFGS: 40 17:00:41 -65.373601 0.677948 BFGS: 41 17:00:41 -65.373605 0.677617 BFGS: 42 17:00:41 -65.373617 0.677041 BFGS: 43 17:00:41 -65.373648 0.676100 BFGS: 44 17:00:41 -65.373731 0.674493 BFGS: 45 17:00:41 -65.373946 0.671715 BFGS: 46 17:00:41 -65.374508 0.666742 BFGS: 47 17:00:41 -65.375972 0.657505 BFGS: 48 17:00:41 -65.379761 0.639651 BFGS: 49 17:00:41 -65.389412 0.604056 BFGS: 50 17:00:42 -65.409822 0.545293 BFGS: 51 17:00:42 -65.436498 0.499500 BFGS: 52 17:00:42 -65.466487 0.501861 BFGS: 53 17:00:42 -65.498760 0.486381 BFGS: 54 17:00:42 -65.531906 0.454627 BFGS: 55 17:00:42 -65.564314 0.407275 BFGS: 56 17:00:42 -65.594237 0.344578 BFGS: 57 17:00:42 -65.619844 0.266299 BFGS: 58 17:00:42 -65.639176 0.171174 BFGS: 59 17:00:42 -65.649833 0.054693 BFGS: 60 17:00:42 -65.650952 0.015649 BFGS: 61 17:00:42 -65.651049 0.008483 BFGS: 62 17:00:42 -65.651091 0.000478 BFGS: 63 17:00:42 -65.651091 0.000082 BFGS: 64 17:00:42 -65.651091 0.000002 BFGS: 65 17:00:42 -65.651091 0.000000 BFGS: 66 17:00:42 -65.651091 0.000000 BFGS: 67 17:00:42 -65.651091 0.000000 Minimization converged after 67 steps. Maximum force component: 7.84490500526763e-11 eV/Angstrom Maximum stress component: 1.085520184204333e-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 = [[3.64037402e-34 2.50000000e-01 0.00000000e+00] [0.00000000e+00 7.50000000e-01 0.00000000e+00] [3.64108291e-34 7.50000000e-01 5.00000000e-01] [0.00000000e+00 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 4.78762917e-33] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 1.00000000e+00 0.00000000e+00] [7.50000000e-01 1.00000000e+00 1.05353681e-35] [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([[5.226425620102743, -2.778461421644593e-55, 3.399287672070092e-37], [6.129783528734838e-53, 9.05243471674201, 1.8131533635162141e-16], [-9.74054134518792e-38, 1.0393119591053506e-16, 5.149083692367204]]) forces = [[ 3.77464860e-34 7.84490501e-11 1.57129174e-27] [-5.31211447e-64 -7.84490501e-11 -1.57129174e-27] [ 6.54272424e-33 7.84490501e-11 1.57129174e-27] [-5.31211447e-64 -7.84490501e-11 -1.57129174e-27] [ 5.31211447e-64 7.84490501e-11 1.57129174e-27] [-5.31211447e-64 -7.84490501e-11 -1.57129174e-27] [ 5.31211447e-64 7.84490501e-11 1.57129174e-27] [-4.02629184e-33 -7.84490501e-11 -1.57129174e-27] [-1.00068739e-11 5.31983332e-67 -6.50850996e-49] [ 1.00068739e-11 -5.31983332e-67 6.50850996e-49] [-1.00068739e-11 5.31983332e-67 -6.50850996e-49] [ 1.00068739e-11 -5.31983332e-67 6.50850996e-49] [-1.00068739e-11 5.31983332e-67 -6.50850996e-49] [ 1.00068739e-11 -5.31983332e-67 6.50850996e-49] [-1.00068739e-11 5.31983332e-67 -6.50850996e-49] [ 1.00068739e-11 -5.31983332e-67 6.50850996e-49]] stress = [-1.08552018e-10 1.99651873e-12 4.78902038e-11 4.79502968e-27 -1.14505341e-34 -7.46437040e-51] energy per atom = -4.103193170882496 =============================================== 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.