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_SiC__MO_171585019474_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: 1.9587323082936878e-09 eV/Angstrom Maximum stress component: 1.0824197343338461e-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] [9.40395256e-38 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 0.00000000e+00] [2.83482677e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.246611772864692, -2.2921083198838553e-55, 1.2843397682720578e-37], [6.93985652771297e-55, 9.758942888995586, 1.937482927250958e-18], [-1.175235135032326e-36, 9.971912046963355e-19, 4.877882672484564]]) forces = [[ 1.12072766e-64 1.57618978e-09 3.12987540e-28] [-1.12078198e-64 -1.57618978e-09 -3.12964994e-28] [ 1.12076388e-64 1.57618978e-09 3.12972509e-28] [-1.12072766e-64 -1.57618978e-09 -3.12987540e-28] [ 1.12058280e-64 1.57618978e-09 3.13047665e-28] [-1.12051037e-64 -1.57618978e-09 -3.13077727e-28] [ 3.23347415e-32 1.57618978e-09 3.13062696e-28] [-1.12043794e-64 -1.57618978e-09 -3.13107790e-28] [-1.95873231e-09 8.55719236e-65 -4.79486173e-47] [ 1.95873231e-09 -8.55719236e-65 4.79486173e-47] [-1.95873231e-09 -6.14566528e-51 -3.00622730e-32] [ 1.95873231e-09 -8.55719236e-65 4.79486173e-47] [-1.95873231e-09 8.55719236e-65 -4.79486173e-47] [ 1.95873231e-09 -8.55719236e-65 4.79486173e-47] [-1.95873231e-09 1.22913306e-50 6.01245459e-32] [ 1.95873231e-09 -1.87950403e-33 -6.01245459e-32]] stress = [ 3.30019521e-11 4.71092401e-11 -1.08241973e-10 -2.14061179e-90 3.01016428e-35 9.24362143e-66] energy per atom = -4.196185053768887 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0