element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 10:39:02 -71.536787 0.643061 BFGS: 1 10:39:02 -71.575799 0.497059 BFGS: 2 10:39:02 -71.621152 0.224505 BFGS: 3 10:39:02 -71.627557 0.192348 BFGS: 4 10:39:02 -71.637402 0.161577 BFGS: 5 10:39:02 -71.639067 0.155506 BFGS: 6 10:39:03 -71.643487 0.125401 BFGS: 7 10:39:03 -71.646405 0.101723 BFGS: 8 10:39:03 -71.648296 0.070128 BFGS: 9 10:39:03 -71.649069 0.062399 BFGS: 10 10:39:03 -71.649881 0.061999 BFGS: 11 10:39:03 -71.650980 0.070056 BFGS: 12 10:39:03 -71.652268 0.067525 BFGS: 13 10:39:03 -71.653209 0.054477 BFGS: 14 10:39:04 -71.653655 0.048430 BFGS: 15 10:39:04 -71.653882 0.043637 BFGS: 16 10:39:04 -71.654085 0.039956 BFGS: 17 10:39:04 -71.654303 0.035316 BFGS: 18 10:39:04 -71.654538 0.030102 BFGS: 19 10:39:04 -71.654780 0.026817 BFGS: 20 10:39:04 -71.655015 0.030570 BFGS: 21 10:39:04 -71.655226 0.028478 BFGS: 22 10:39:04 -71.655390 0.025072 BFGS: 23 10:39:05 -71.655498 0.017861 BFGS: 24 10:39:05 -71.655554 0.010909 BFGS: 25 10:39:05 -71.655573 0.005896 BFGS: 26 10:39:05 -71.655578 0.005886 BFGS: 27 10:39:05 -71.655580 0.005805 BFGS: 28 10:39:05 -71.655583 0.005569 BFGS: 29 10:39:05 -71.655588 0.005987 BFGS: 30 10:39:05 -71.655599 0.007939 BFGS: 31 10:39:06 -71.655612 0.007283 BFGS: 32 10:39:06 -71.655621 0.003609 BFGS: 33 10:39:06 -71.655623 0.000845 BFGS: 34 10:39:06 -71.655623 0.000138 BFGS: 35 10:39:06 -71.655623 0.000100 BFGS: 36 10:39:06 -71.655623 0.000103 BFGS: 37 10:39:06 -71.655623 0.000108 BFGS: 38 10:39:06 -71.655623 0.000111 BFGS: 39 10:39:06 -71.655623 0.000109 BFGS: 40 10:39:07 -71.655623 0.000125 BFGS: 41 10:39:07 -71.655623 0.000120 BFGS: 42 10:39:07 -71.655623 0.000061 BFGS: 43 10:39:07 -71.655623 0.000013 BFGS: 44 10:39:07 -71.655623 0.000002 BFGS: 45 10:39:07 -71.655623 0.000001 BFGS: 46 10:39:07 -71.655623 0.000000 BFGS: 47 10:39:07 -71.655623 0.000000 BFGS: 48 10:39:07 -71.655623 0.000000 BFGS: 49 10:39:07 -71.655623 0.000000 BFGS: 50 10:39:07 -71.655623 0.000000 Minimization converged after 50 steps. Maximum force component: 3.6340250600397357e-09 eV/Angstrom Maximum stress component: 5.9815796008078015e-12 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 = [[9.43593019e-01 6.03085907e-34 8.72767452e-01] [5.64069808e-02 0.00000000e+00 1.27232548e-01] [4.43593019e-01 5.00000000e-01 8.72767452e-01] [5.56406981e-01 5.00000000e-01 1.27232548e-01] [4.41409330e-01 0.00000000e+00 6.53605519e-01] [5.58590670e-01 1.00514318e-34 3.46394481e-01] [9.41409330e-01 5.00000000e-01 6.53605519e-01] [5.85906704e-02 5.00000000e-01 3.46394481e-01] [7.87593194e-01 0.00000000e+00 6.19908768e-02] [2.12406806e-01 5.02571589e-35 9.38009123e-01] [2.87593194e-01 5.00000000e-01 6.19908768e-02] [7.12406806e-01 5.00000000e-01 9.38009123e-01] [2.76452733e-01 0.00000000e+00 5.81676767e-01] [7.23547267e-01 3.26671533e-34 4.18323233e-01] [7.76452733e-01 5.00000000e-01 5.81676767e-01] [2.23547267e-01 5.00000000e-01 4.18323233e-01]] cellpar = Cell([[13.882988093486606, 4.314900140376085e-19, -0.09136527854691584], [1.2221354180854514e-19, 3.832150458238141, -9.16291345542106e-19], [0.7156267242351372, -1.4710121945937248e-18, 6.307906489566437]]) forces = [[-1.89939841e-09 -3.37280202e-28 1.18876335e-09] [ 1.89939841e-09 3.37280202e-28 -1.18876335e-09] [-1.89939841e-09 -3.37280202e-28 1.18876335e-09] [ 1.89939841e-09 3.37280202e-28 -1.18876335e-09] [-2.35714358e-10 2.71965216e-29 -1.44390510e-10] [ 2.35714358e-10 -2.71965216e-29 1.44390510e-10] [-2.35714358e-10 2.71965216e-29 -1.44390510e-10] [ 2.35714358e-10 -2.71965216e-29 1.44390510e-10] [ 3.63402506e-09 9.03736341e-28 -3.36691519e-09] [-3.63402506e-09 -9.03736341e-28 3.36691519e-09] [ 3.63402506e-09 9.03736341e-28 -3.36691519e-09] [-3.63402506e-09 -9.03736341e-28 3.36691519e-09] [ 4.10422593e-10 6.36909486e-28 -2.64126079e-09] [-4.10422593e-10 -6.36909486e-28 2.64126079e-09] [ 4.10422593e-10 6.36909486e-28 -2.64126079e-09] [-4.10422593e-10 -6.36909486e-28 2.64126079e-09]] stress = [-5.98157960e-12 4.62262873e-12 -9.91791412e-13 1.29883336e-31 -4.08752420e-12 2.02642753e-31] energy per atom = -4.478476443830404 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0