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_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== 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 17:00:30 -62.667394 4.960293 BFGS: 1 17:00:31 -63.643238 3.185355 BFGS: 2 17:00:31 -63.832067 2.460011 BFGS: 3 17:00:31 -64.021394 1.819011 BFGS: 4 17:00:31 -64.185268 1.328004 BFGS: 5 17:00:31 -64.322821 0.968342 BFGS: 6 17:00:31 -64.433937 0.723873 BFGS: 7 17:00:31 -64.521211 0.576944 BFGS: 8 17:00:31 -64.590006 0.507392 BFGS: 9 17:00:31 -64.646785 0.543875 BFGS: 10 17:00:31 -64.696925 0.823430 BFGS: 11 17:00:32 -64.743560 1.061005 BFGS: 12 17:00:32 -64.787857 1.240399 BFGS: 13 17:00:32 -64.829992 1.347034 BFGS: 14 17:00:32 -64.870294 1.367772 BFGS: 15 17:00:32 -64.910532 1.289030 BFGS: 16 17:00:32 -64.956138 1.142805 BFGS: 17 17:00:32 -65.023353 1.057095 BFGS: 18 17:00:32 -65.087944 0.964425 BFGS: 19 17:00:32 -65.146598 0.874128 BFGS: 20 17:00:32 -65.201463 0.785038 BFGS: 21 17:00:32 -65.252918 0.697012 BFGS: 22 17:00:32 -65.300686 0.610323 BFGS: 23 17:00:32 -65.344228 0.525378 BFGS: 24 17:00:33 -65.382923 0.442593 BFGS: 25 17:00:33 -65.416149 0.362373 BFGS: 26 17:00:33 -65.443321 0.285134 BFGS: 27 17:00:33 -65.463911 0.211379 BFGS: 28 17:00:33 -65.477446 0.141919 BFGS: 29 17:00:33 -65.483528 0.133982 BFGS: 30 17:00:33 -65.484331 0.148230 BFGS: 31 17:00:34 -65.485990 0.162543 BFGS: 32 17:00:34 -65.487670 0.160170 BFGS: 33 17:00:34 -65.490415 0.141363 BFGS: 34 17:00:35 -65.494852 0.165497 BFGS: 35 17:00:35 -65.500277 0.181631 BFGS: 36 17:00:35 -65.506698 0.181792 BFGS: 37 17:00:35 -65.513710 0.167078 BFGS: 38 17:00:36 -65.519809 0.142028 BFGS: 39 17:00:36 -65.524659 0.110248 BFGS: 40 17:00:36 -65.528159 0.073189 BFGS: 41 17:00:37 -65.530144 0.031665 BFGS: 42 17:00:37 -65.530520 0.021228 BFGS: 43 17:00:37 -65.530546 0.013481 BFGS: 44 17:00:37 -65.530559 0.002795 BFGS: 45 17:00:37 -65.530560 0.001270 BFGS: 46 17:00:38 -65.530560 0.000166 BFGS: 47 17:00:38 -65.530560 0.000048 BFGS: 48 17:00:38 -65.530560 0.000006 BFGS: 49 17:00:38 -65.530560 0.000001 BFGS: 50 17:00:38 -65.530560 0.000000 BFGS: 51 17:00:38 -65.530560 0.000000 BFGS: 52 17:00:39 -65.530560 0.000000 Minimization converged after 52 steps. Maximum force component: 2.6586875901801064e-09 eV/Angstrom Maximum stress component: 2.1502438085001723e-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 3.02410642e-01 0.00000000e+00] [1.88816471e-37 6.97589358e-01 3.34676738e-34] [0.00000000e+00 8.02410642e-01 5.00000000e-01] [0.00000000e+00 1.97589358e-01 5.00000000e-01] [5.00000000e-01 3.02410642e-01 5.00000000e-01] [5.00000000e-01 6.97589358e-01 5.00000000e-01] [5.00000000e-01 8.02410642e-01 0.00000000e+00] [5.00000000e-01 1.97589358e-01 0.00000000e+00] [2.08986413e-01 1.00000000e+00 0.00000000e+00] [7.91013587e-01 1.00000000e+00 0.00000000e+00] [2.08986413e-01 5.00000000e-01 5.00000000e-01] [7.91013587e-01 5.00000000e-01 5.00000000e-01] [7.08986413e-01 1.00000000e+00 5.00000000e-01] [2.91013587e-01 1.00000000e+00 5.00000000e-01] [7.08986413e-01 5.00000000e-01 3.34676738e-34] [2.91013587e-01 5.00000000e-01 3.34676738e-34]] cellpar = Cell([[5.653314720959444, -5.991521552403912e-55, -9.967031520460385e-39], [2.091065361541209e-56, 9.377684699355981, 1.0603159288560514e-17], [4.799218285058585e-37, 5.014698666717156e-18, 4.603678060061772]]) forces = [[ 5.92842445e-66 2.65868759e-09 3.00612453e-27] [-5.92842445e-66 -2.65868759e-09 -3.00612453e-27] [ 5.92842445e-66 2.65868759e-09 3.00612453e-27] [-5.92842445e-66 -2.65868759e-09 -3.00612453e-27] [ 5.92842445e-66 2.65868759e-09 3.00612453e-27] [-8.71031048e-33 -2.65868759e-09 -3.00612453e-27] [ 5.92842445e-66 2.65868759e-09 3.00612453e-27] [-2.17757762e-33 -2.65868759e-09 -3.00612453e-27] [-3.44541480e-10 -3.61215275e-33 6.03356925e-49] [ 3.44541480e-10 -3.65153508e-65 -6.07441113e-49] [-3.44541480e-10 -1.23621867e-49 -1.13489426e-31] [ 3.44541480e-10 1.23621867e-49 1.13489426e-31] [-3.44541480e-10 -1.23621867e-49 -1.13489426e-31] [ 3.44541480e-10 1.23621867e-49 1.13489426e-31] [-3.44541480e-10 -1.23621867e-49 -1.13489426e-31] [ 3.44541480e-10 1.23621867e-49 1.13489426e-31]] stress = [ 7.02371859e-11 -1.67875557e-12 -2.15024381e-10 2.64012410e-91 -1.18400179e-34 -1.66917236e-67] energy per atom = -4.095659999662076 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0