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 16:53:22 -64.217433 1.8150 BFGS: 1 16:53:22 -64.469405 1.2456 BFGS: 2 16:53:22 -64.519023 1.1274 BFGS: 3 16:53:22 -64.645428 1.3064 BFGS: 4 16:53:22 -64.837319 1.8498 BFGS: 5 16:53:22 -65.168819 2.6195 BFGS: 6 16:53:22 -65.600141 2.9716 BFGS: 7 16:53:22 -65.902423 2.4428 BFGS: 8 16:53:22 -66.075374 2.2891 BFGS: 9 16:53:22 -66.211363 2.6393 BFGS: 10 16:53:22 -66.352298 2.7456 BFGS: 11 16:53:22 -66.499926 2.6818 BFGS: 12 16:53:22 -66.647079 2.4665 BFGS: 13 16:53:22 -66.782989 2.1137 BFGS: 14 16:53:22 -66.895048 1.6437 BFGS: 15 16:53:22 -66.977243 1.0614 BFGS: 16 16:53:22 -67.024392 0.6719 BFGS: 17 16:53:22 -67.036297 0.6413 BFGS: 18 16:53:22 -67.040605 0.6239 BFGS: 19 16:53:22 -67.065077 0.5107 BFGS: 20 16:53:22 -67.083531 0.3981 BFGS: 21 16:53:22 -67.097033 0.2865 BFGS: 22 16:53:22 -67.106044 0.2417 BFGS: 23 16:53:22 -67.111088 0.2036 BFGS: 24 16:53:22 -67.116539 0.3180 BFGS: 25 16:53:22 -67.122057 0.3549 BFGS: 26 16:53:22 -67.124897 0.2602 BFGS: 27 16:53:22 -67.125722 0.1507 BFGS: 28 16:53:22 -67.125871 0.1492 BFGS: 29 16:53:22 -67.125939 0.1487 BFGS: 30 16:53:22 -67.125975 0.1484 BFGS: 31 16:53:22 -67.125991 0.1484 BFGS: 32 16:53:22 -67.126012 0.1482 BFGS: 33 16:53:22 -67.126025 0.1481 BFGS: 34 16:53:22 -67.126103 0.1474 BFGS: 35 16:53:22 -67.126261 0.1460 BFGS: 36 16:53:22 -67.126706 0.1642 BFGS: 37 16:53:22 -67.127742 0.2090 BFGS: 38 16:53:22 -67.130012 0.2535 BFGS: 39 16:53:22 -67.133743 0.2524 BFGS: 40 16:53:22 -67.137279 0.1596 BFGS: 41 16:53:22 -67.138755 0.0503 BFGS: 42 16:53:22 -67.138952 0.0060 BFGS: 43 16:53:22 -67.138961 0.0004 BFGS: 44 16:53:22 -67.138961 0.0000 BFGS: 45 16:53:22 -67.138961 0.0000 BFGS: 46 16:53:22 -67.138961 0.0000 BFGS: 47 16:53:22 -67.138961 0.0000 BFGS: 48 16:53:22 -67.138961 0.0000 Minimization converged after 48 steps. Maximum force component: 1.9587431052126027e-09 eV/Angstrom Maximum stress component: 1.0824206724162413e-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 2.36897450e-34] [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 7.89658167e-35] [2.83482677e-01 5.00000000e-01 7.89658167e-35]] cellpar = Cell([[5.246611772864692, -6.222230250844218e-57, -9.589871808669486e-39], [9.163237732289358e-56, 9.758942888995586, -6.649062195814764e-18], [-8.011082901793212e-37, -3.482977029390133e-18, 4.877882672484564]]) forces = [[-1.61673708e-32 1.57618954e-09 -1.07390548e-27] [-1.48003753e-65 -1.57618954e-09 1.07390924e-27] [-1.61673708e-32 1.57618954e-09 -1.07390548e-27] [-1.47979067e-65 -1.57618954e-09 1.07389421e-27] [ 1.47985239e-65 1.57618954e-09 -1.07389797e-27] [-1.47979067e-65 -1.57618954e-09 1.07389421e-27] [ 1.47985239e-65 1.57618954e-09 -1.07389797e-27] [-1.47997582e-65 -1.57618954e-09 1.07390548e-27] [-1.95874311e-09 2.16142964e-32 -1.12733524e-32] [ 1.95874311e-09 5.36637581e-51 -7.51556824e-33] [-1.95874311e-09 2.44335524e-32 -1.12733524e-32] [ 1.95874311e-09 5.36637581e-51 -7.51556824e-33] [-1.95874311e-09 -3.35398488e-52 4.69723015e-34] [ 1.95874311e-09 8.04956371e-51 -1.12733524e-32] [-1.95874311e-09 7.51801613e-33 3.57511126e-48] [ 1.95874311e-09 8.72036068e-51 -1.22127984e-32]] stress = [ 3.30004941e-11 4.71092348e-11 -1.08242067e-10 -4.52226864e-90 4.81626284e-34 1.22052147e-66] 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