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_1989_SiGe__MO_350526375143_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 17:00:32 -64.217433 1.815033 BFGS: 1 17:00:32 -64.469405 1.245587 BFGS: 2 17:00:33 -64.519023 1.127413 BFGS: 3 17:00:33 -64.645428 1.306422 BFGS: 4 17:00:33 -64.837319 1.849827 BFGS: 5 17:00:33 -65.168819 2.619542 BFGS: 6 17:00:33 -65.600141 2.971596 BFGS: 7 17:00:33 -65.902423 2.442759 BFGS: 8 17:00:33 -66.075374 2.289104 BFGS: 9 17:00:33 -66.211363 2.639335 BFGS: 10 17:00:33 -66.352298 2.745563 BFGS: 11 17:00:33 -66.499926 2.681836 BFGS: 12 17:00:33 -66.647079 2.466478 BFGS: 13 17:00:33 -66.782989 2.113747 BFGS: 14 17:00:34 -66.895048 1.643721 BFGS: 15 17:00:34 -66.977243 1.061427 BFGS: 16 17:00:34 -67.024392 0.671873 BFGS: 17 17:00:34 -67.036297 0.641294 BFGS: 18 17:00:35 -67.040605 0.623882 BFGS: 19 17:00:35 -67.065077 0.510727 BFGS: 20 17:00:35 -67.083531 0.398058 BFGS: 21 17:00:36 -67.097033 0.286541 BFGS: 22 17:00:36 -67.106044 0.241663 BFGS: 23 17:00:36 -67.111088 0.203610 BFGS: 24 17:00:37 -67.116539 0.318044 BFGS: 25 17:00:37 -67.122057 0.354915 BFGS: 26 17:00:37 -67.124897 0.260214 BFGS: 27 17:00:38 -67.125722 0.150675 BFGS: 28 17:00:38 -67.125871 0.149154 BFGS: 29 17:00:38 -67.125939 0.148705 BFGS: 30 17:00:38 -67.125975 0.148404 BFGS: 31 17:00:38 -67.125991 0.148357 BFGS: 32 17:00:38 -67.126012 0.148173 BFGS: 33 17:00:38 -67.126025 0.148080 BFGS: 34 17:00:38 -67.126103 0.147436 BFGS: 35 17:00:38 -67.126261 0.145959 BFGS: 36 17:00:38 -67.126706 0.164205 BFGS: 37 17:00:38 -67.127742 0.208998 BFGS: 38 17:00:39 -67.130012 0.253484 BFGS: 39 17:00:39 -67.133743 0.252424 BFGS: 40 17:00:39 -67.137279 0.159582 BFGS: 41 17:00:39 -67.138755 0.050255 BFGS: 42 17:00:39 -67.138952 0.005960 BFGS: 43 17:00:39 -67.138961 0.000390 BFGS: 44 17:00:39 -67.138961 0.000029 BFGS: 45 17:00:39 -67.138961 0.000004 BFGS: 46 17:00:39 -67.138961 0.000001 BFGS: 47 17:00:39 -67.138961 0.000000 BFGS: 48 17:00:40 -67.138961 0.000000 Minimization converged after 48 steps. Maximum force component: 1.958786364011922e-09 eV/Angstrom Maximum stress component: 1.0824296765619249e-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 2.87200047e-01 0.00000000e+00] [0.00000000e+00 7.12799953e-01 0.00000000e+00] [0.00000000e+00 7.87200047e-01 5.00000000e-01] [0.00000000e+00 2.12799953e-01 5.00000000e-01] [5.00000000e-01 2.87200047e-01 5.00000000e-01] [5.00000000e-01 7.12799953e-01 5.00000000e-01] [5.00000000e-01 7.87200047e-01 0.00000000e+00] [5.00000000e-01 2.12799953e-01 0.00000000e+00] [2.16517323e-01 1.00000000e+00 0.00000000e+00] [7.83482677e-01 1.00000000e+00 0.00000000e+00] [2.16517323e-01 5.00000000e-01 5.00000000e-01] [7.83482677e-01 5.00000000e-01 5.00000000e-01] [7.16517323e-01 1.00000000e+00 5.00000000e-01] [2.83482677e-01 1.00000000e+00 5.00000000e-01] [7.16517323e-01 5.00000000e-01 2.07285269e-34] [2.83482677e-01 5.00000000e-01 2.17155996e-34]] cellpar = Cell([[5.246611772864692, 6.660752950127428e-54, 8.173879502760738e-37], [1.1028006505858426e-54, 9.758942888995584, 8.295175755473065e-19], [-1.7689505351177007e-36, 4.683262036796409e-19, 4.877882672484563]]) forces = [[ 1.78116337e-64 1.57619646e-09 1.33978839e-28] [-1.78118040e-64 -1.57619646e-09 -1.33974141e-28] [ 1.78116677e-64 1.57619646e-09 1.33977899e-28] [-1.78118040e-64 -1.57619646e-09 -1.33974141e-28] [ 1.78116677e-64 1.57619646e-09 1.33977899e-28] [ 1.21255281e-32 -1.57619646e-09 -1.33974141e-28] [ 1.78116677e-64 1.57619646e-09 1.33977899e-28] [-1.78118381e-64 -1.57619646e-09 -1.33973202e-28] [-1.95878636e-09 -5.41178076e-52 -5.63667618e-33] [ 1.95878636e-09 1.08235615e-51 1.12733524e-32] [-1.95878636e-09 -7.21570768e-52 -7.51556824e-33] [ 1.95878636e-09 -3.60785384e-52 -3.75778412e-33] [-1.95878636e-09 -6.31374422e-52 -6.57612221e-33] [ 1.95878636e-09 1.17255250e-51 1.22127984e-32] [-1.95878636e-09 -6.31374422e-52 -6.57612221e-33] [ 1.95878636e-09 1.17255250e-51 1.22127984e-32]] stress = [ 3.29997473e-11 4.71088694e-11 -1.08242968e-10 1.20134706e-26 -1.20406571e-34 1.33634621e-50] energy per atom = -4.196185053768888 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0