element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 14:23:43 -182.169019 0.289622 BFGS: 1 14:23:44 -182.173413 0.285221 BFGS: 2 14:23:44 -182.205236 0.233918 BFGS: 3 14:23:44 -182.217840 0.223864 BFGS: 4 14:23:44 -182.235554 0.217063 BFGS: 5 14:23:44 -182.252918 0.157130 BFGS: 6 14:23:44 -182.267206 0.121757 BFGS: 7 14:23:44 -182.272967 0.121038 BFGS: 8 14:23:44 -182.280381 0.125692 BFGS: 9 14:23:44 -182.287789 0.107181 BFGS: 10 14:23:44 -182.294812 0.080797 BFGS: 11 14:23:44 -182.298269 0.054629 BFGS: 12 14:23:44 -182.299472 0.034221 BFGS: 13 14:23:44 -182.299862 0.019857 BFGS: 14 14:23:44 -182.300030 0.020606 BFGS: 15 14:23:44 -182.300105 0.020345 BFGS: 16 14:23:44 -182.300154 0.019874 BFGS: 17 14:23:44 -182.300196 0.019485 BFGS: 18 14:23:44 -182.300229 0.019329 BFGS: 19 14:23:44 -182.300256 0.019273 BFGS: 20 14:23:44 -182.300292 0.019060 BFGS: 21 14:23:44 -182.300353 0.018286 BFGS: 22 14:23:44 -182.300463 0.017723 BFGS: 23 14:23:44 -182.300641 0.023677 BFGS: 24 14:23:45 -182.300869 0.032224 BFGS: 25 14:23:45 -182.301056 0.026319 BFGS: 26 14:23:45 -182.301139 0.011314 BFGS: 27 14:23:45 -182.301159 0.003223 BFGS: 28 14:23:45 -182.301163 0.002042 BFGS: 29 14:23:45 -182.301164 0.001269 BFGS: 30 14:23:45 -182.301165 0.001125 BFGS: 31 14:23:45 -182.301166 0.000678 BFGS: 32 14:23:45 -182.301166 0.000280 BFGS: 33 14:23:45 -182.301166 0.000154 BFGS: 34 14:23:45 -182.301166 0.000042 BFGS: 35 14:23:45 -182.301166 0.000008 BFGS: 36 14:23:45 -182.301166 0.000002 BFGS: 37 14:23:46 -182.301166 0.000000 BFGS: 38 14:23:46 -182.301166 0.000000 BFGS: 39 14:23:46 -182.301166 0.000000 Minimization converged after 39 steps. Maximum force component: 1.702497951644455e-09 eV/Angstrom Maximum stress component: 2.327831185824727e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 6.12283426e-01] [6.66666663e-01 3.33333337e-01 6.12283426e-01] [6.66666663e-01 3.33333337e-01 3.87716574e-01] [3.33333330e-01 6.66666670e-01 3.87716574e-01] [7.57509346e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.57509353e-01 0.00000000e+00] [2.42490647e-01 2.42490654e-01 0.00000000e+00] [2.42490647e-01 3.33333361e-09 2.20820415e-36] [9.99999997e-01 2.42490654e-01 3.67262971e-36] [7.57509346e-01 7.57509353e-01 1.18700440e-36] [8.67368395e-01 7.34736800e-01 5.00000000e-01] [2.65263200e-01 1.32631605e-01 5.00000000e-01] [8.67368395e-01 1.32631605e-01 5.00000000e-01] [1.32631598e-01 2.65263207e-01 5.00000000e-01] [7.34736793e-01 8.67368402e-01 5.00000000e-01] [1.32631598e-01 8.67368402e-01 5.00000000e-01] [3.80802943e-01 3.33333361e-09 8.13327839e-01] [9.99999997e-01 3.80802950e-01 8.13327839e-01] [6.19197050e-01 6.19197057e-01 8.13327839e-01] [6.19197050e-01 3.33333361e-09 8.13327839e-01] [9.99999997e-01 6.19197057e-01 8.13327839e-01] [3.80802943e-01 3.80802950e-01 8.13327839e-01] [9.99999997e-01 3.80802950e-01 1.86672161e-01] [3.80802943e-01 3.33333361e-09 1.86672161e-01] [6.19197050e-01 6.19197057e-01 1.86672161e-01] [9.99999997e-01 6.19197057e-01 1.86672161e-01] [6.19197050e-01 3.33333361e-09 1.86672161e-01] [3.80802943e-01 3.80802950e-01 1.86672161e-01] [7.90882745e-01 5.81765499e-01 6.87634450e-01] [4.18234501e-01 2.09117255e-01 6.87634450e-01] [7.90882745e-01 2.09117255e-01 6.87634450e-01] [2.09117249e-01 4.18234507e-01 6.87634450e-01] [5.81765493e-01 7.90882751e-01 6.87634450e-01] [2.09117249e-01 7.90882751e-01 6.87634450e-01] [5.81765493e-01 7.90882751e-01 3.12365550e-01] [2.09117249e-01 4.18234507e-01 3.12365550e-01] [2.09117249e-01 7.90882751e-01 3.12365550e-01] [4.18234501e-01 2.09117255e-01 3.12365550e-01] [7.90882745e-01 5.81765499e-01 3.12365550e-01] [7.90882745e-01 2.09117255e-01 3.12365550e-01]] cellpar = Cell([[10.119808123815796, -1.446952826785693e-18, -9.70339656230744e-38], [-5.059904061907898, 8.76401091664861, 1.0189546282388692e-36], [4.01631808778059e-39, -4.79182029521967e-37, 10.33737744586795]]) forces = [[-4.98945062e-31 -2.88066066e-31 1.70249795e-09] [ 6.61461125e-49 -7.89181229e-47 1.70249795e-09] [-6.61461125e-49 7.89181229e-47 -1.70249795e-09] [ 4.98945062e-31 2.88066066e-31 -1.70249795e-09] [ 9.55958850e-10 -1.35595887e-28 1.69890686e-31] [-4.77979425e-10 8.27884649e-10 9.62546604e-47] [-4.77979425e-10 -8.27884649e-10 -8.70884315e-47] [-9.55958850e-10 1.36469087e-28 9.16622895e-48] [ 4.77979425e-10 -8.27884649e-10 -1.69890686e-31] [ 4.77979425e-10 8.27884649e-10 8.70884315e-47] [-2.39706932e-25 1.68995878e-09 -8.49453430e-32] [-1.46354724e-09 -8.44979392e-10 9.42362399e-32] [ 1.46354724e-09 -8.44979392e-10 -8.49453430e-32] [ 3.70502387e-25 -1.68995878e-09 8.49453430e-32] [ 1.46354724e-09 8.44979392e-10 -8.49453430e-32] [-1.46354724e-09 8.44979392e-10 1.07597694e-46] [-1.06659820e-09 1.52504599e-28 -7.54426219e-10] [ 5.33299099e-10 -9.23701135e-10 -7.54426219e-10] [ 5.33299099e-10 9.23701135e-10 -7.54426219e-10] [ 1.06659820e-09 -1.51640401e-28 -7.54426219e-10] [-5.33299099e-10 9.23701135e-10 -7.54426219e-10] [-5.33299099e-10 -9.23701135e-10 -7.54426219e-10] [ 5.33299099e-10 -9.23701135e-10 7.54426219e-10] [-1.06659820e-09 1.51496368e-28 7.54426219e-10] [ 5.33299099e-10 9.23701135e-10 7.54426219e-10] [-5.33299099e-10 9.23701135e-10 7.54426219e-10] [ 1.06659820e-09 -1.52216533e-28 7.54426219e-10] [-5.33299099e-10 -9.23701135e-10 7.54426219e-10] [-3.07470290e-25 -1.54413590e-09 8.51606696e-10] [ 1.33726092e-09 7.72067950e-10 8.51606696e-10] [-1.33726092e-09 7.72067950e-10 8.51606696e-10] [-2.64313349e-25 1.54413590e-09 8.51606696e-10] [-1.33726092e-09 -7.72067950e-10 8.51606696e-10] [ 1.33726092e-09 -7.72067950e-10 8.51606696e-10] [-1.33726092e-09 -7.72067950e-10 -8.51606696e-10] [ 3.07470290e-25 1.54413590e-09 -8.51606696e-10] [ 1.33726092e-09 -7.72067950e-10 -8.51606696e-10] [ 1.33726092e-09 7.72067950e-10 -8.51606696e-10] [ 3.67710926e-25 -1.54413590e-09 -8.51606696e-10] [-1.33726092e-09 7.72067950e-10 -8.51606696e-10]] stress = [ 1.02190523e-11 1.02190523e-11 -2.32783119e-11 -1.81403605e-34 -3.14200260e-34 -1.56558031e-27] energy per atom = -4.557529141860797 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0