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: Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000 ==== 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 14:23:39 -181.632502 0.324401 BFGS: 1 14:23:39 -181.648815 0.315862 BFGS: 2 14:23:39 -181.690016 0.272039 BFGS: 3 14:23:39 -181.695376 0.266299 BFGS: 4 14:23:39 -181.727583 0.233574 BFGS: 5 14:23:39 -181.749275 0.203351 BFGS: 6 14:23:39 -181.763947 0.172723 BFGS: 7 14:23:39 -181.776447 0.170324 BFGS: 8 14:23:39 -181.790778 0.151980 BFGS: 9 14:23:39 -181.806278 0.125633 BFGS: 10 14:23:39 -181.817587 0.137353 BFGS: 11 14:23:39 -181.823767 0.107536 BFGS: 12 14:23:39 -181.827944 0.070608 BFGS: 13 14:23:39 -181.829846 0.050976 BFGS: 14 14:23:39 -181.830600 0.057526 BFGS: 15 14:23:39 -181.830964 0.059730 BFGS: 16 14:23:39 -181.831329 0.059036 BFGS: 17 14:23:39 -181.831673 0.055095 BFGS: 18 14:23:39 -181.831950 0.049552 BFGS: 19 14:23:39 -181.832184 0.044585 BFGS: 20 14:23:40 -181.832469 0.040175 BFGS: 21 14:23:41 -181.832880 0.036495 BFGS: 22 14:23:42 -181.833441 0.034334 BFGS: 23 14:23:42 -181.834153 0.052819 BFGS: 24 14:23:42 -181.835036 0.070938 BFGS: 25 14:23:42 -181.836047 0.062633 BFGS: 26 14:23:43 -181.836987 0.047137 BFGS: 27 14:23:43 -181.837704 0.040926 BFGS: 28 14:23:43 -181.838229 0.035087 BFGS: 29 14:23:44 -181.838625 0.037553 BFGS: 30 14:23:44 -181.838880 0.021712 BFGS: 31 14:23:44 -181.838975 0.006071 BFGS: 32 14:23:45 -181.838993 0.002925 BFGS: 33 14:23:45 -181.838997 0.001583 BFGS: 34 14:23:45 -181.838998 0.000591 BFGS: 35 14:23:45 -181.838998 0.000162 BFGS: 36 14:23:45 -181.838998 0.000048 BFGS: 37 14:23:46 -181.838998 0.000011 BFGS: 38 14:23:46 -181.838998 0.000001 BFGS: 39 14:23:46 -181.838998 0.000000 BFGS: 40 14:23:46 -181.838998 0.000000 BFGS: 41 14:23:46 -181.838998 0.000000 Minimization converged after 41 steps. Maximum force component: 5.143016418746342e-09 eV/Angstrom Maximum stress component: 4.589575865265996e-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 6.12565340e-01] [6.66666663e-01 3.33333337e-01 6.12565340e-01] [6.66666663e-01 3.33333337e-01 3.87434660e-01] [3.33333330e-01 6.66666670e-01 3.87434660e-01] [7.56509168e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.56509174e-01 4.15536994e-36] [2.43490826e-01 2.43490832e-01 0.00000000e+00] [2.43490826e-01 3.33333361e-09 2.15732564e-36] [9.99999997e-01 2.43490832e-01 0.00000000e+00] [7.56509168e-01 7.56509174e-01 3.34542139e-37] [8.67707647e-01 7.35415304e-01 5.00000000e-01] [2.64584696e-01 1.32292353e-01 5.00000000e-01] [8.67707647e-01 1.32292353e-01 5.00000000e-01] [1.32292346e-01 2.64584703e-01 5.00000000e-01] [7.35415297e-01 8.67707654e-01 5.00000000e-01] [1.32292346e-01 8.67707654e-01 5.00000000e-01] [3.79570906e-01 3.33333361e-09 8.13168089e-01] [9.99999997e-01 3.79570913e-01 8.13168089e-01] [6.20429087e-01 6.20429094e-01 8.13168089e-01] [6.20429087e-01 3.33333361e-09 8.13168089e-01] [9.99999997e-01 6.20429094e-01 8.13168089e-01] [3.79570906e-01 3.79570913e-01 8.13168089e-01] [9.99999997e-01 3.79570913e-01 1.86831911e-01] [3.79570906e-01 3.33333361e-09 1.86831911e-01] [6.20429087e-01 6.20429094e-01 1.86831911e-01] [9.99999997e-01 6.20429094e-01 1.86831911e-01] [6.20429087e-01 3.33333361e-09 1.86831911e-01] [3.79570906e-01 3.79570913e-01 1.86831911e-01] [7.91534575e-01 5.83069160e-01 6.87350710e-01] [4.16930840e-01 2.08465425e-01 6.87350710e-01] [7.91534575e-01 2.08465425e-01 6.87350710e-01] [2.08465418e-01 4.16930847e-01 6.87350710e-01] [5.83069153e-01 7.91534582e-01 6.87350710e-01] [2.08465418e-01 7.91534582e-01 6.87350710e-01] [5.83069153e-01 7.91534582e-01 3.12649290e-01] [2.08465418e-01 4.16930847e-01 3.12649290e-01] [2.08465418e-01 7.91534582e-01 3.12649290e-01] [4.16930840e-01 2.08465425e-01 3.12649290e-01] [7.91534575e-01 5.83069160e-01 3.12649290e-01] [7.91534575e-01 2.08465425e-01 3.12649290e-01]] cellpar = Cell([[10.081486409819364, 6.670925715433182e-18, -9.584098393773879e-38], [-5.040743204909682, 8.730823338811147, -2.7689620311782886e-38], [-1.2603310752817619e-36, -4.453075029625889e-36, 10.35543790873114]]) forces = [[ 4.14213047e-31 -1.43487608e-31 5.14301642e-09] [-1.65685219e-31 -2.21172427e-45 5.14301642e-09] [-8.28426093e-32 1.43487608e-31 -5.14301642e-09] [ 3.31370437e-31 -2.86975217e-31 -5.14301642e-09] [-1.43214808e-09 -9.47796749e-28 -8.50937513e-32] [ 7.16074042e-10 -1.24027662e-09 3.93351090e-48] [ 7.16074042e-10 1.24027662e-09 -1.70187503e-31] [ 1.43214808e-09 9.47904365e-28 -1.36149052e-47] [-7.16074042e-10 1.24027662e-09 8.50937513e-32] [-7.16074042e-10 -1.24027662e-09 1.70187503e-31] [-1.35810628e-25 -5.55649831e-10 4.81200277e-48] [ 4.81206869e-10 2.77824916e-10 -6.98065814e-48] [-4.81206869e-10 2.77824916e-10 2.16865536e-48] [ 7.06605489e-26 5.55649831e-10 -4.81200277e-48] [-4.81206869e-10 -2.77824916e-10 6.98065814e-48] [ 4.81206869e-10 -2.77824916e-10 -2.16865536e-48] [-2.27909699e-09 -1.50774357e-27 -7.07820622e-10] [ 1.13954850e-09 -1.97375589e-09 -7.07820622e-10] [ 1.13954850e-09 1.97375589e-09 -7.07820622e-10] [ 2.27909699e-09 1.50851033e-27 -7.07820622e-10] [-1.13954850e-09 1.97375589e-09 -7.07820622e-10] [-1.13954850e-09 -1.97375589e-09 -7.07820622e-10] [ 1.13954850e-09 -1.97375589e-09 7.07820622e-10] [-2.27909699e-09 -1.50792742e-27 7.07820622e-10] [ 1.13954850e-09 1.97375589e-09 7.07820622e-10] [-1.13954850e-09 1.97375589e-09 7.07820622e-10] [ 2.27909699e-09 1.50775702e-27 7.07820622e-10] [-1.13954850e-09 -1.97375589e-09 7.07820622e-10] [ 1.04098933e-25 3.90451125e-10 -6.59250512e-10] [-3.38140593e-10 -1.95225562e-10 -6.59250512e-10] [ 3.38140593e-10 -1.95225562e-10 -6.59250512e-10] [ 6.02428902e-27 -3.90451125e-10 -6.59250512e-10] [ 3.38140593e-10 1.95225562e-10 -6.59250512e-10] [-3.38140593e-10 1.95225562e-10 -6.59250512e-10] [ 3.38140593e-10 1.95225562e-10 6.59250512e-10] [-2.65507504e-26 -3.90451125e-10 6.59250512e-10] [-3.38140593e-10 1.95225562e-10 6.59250512e-10] [-3.38140593e-10 -1.95225562e-10 6.59250512e-10] [ 2.65507504e-26 3.90451125e-10 6.59250512e-10] [ 3.38140593e-10 -1.95225562e-10 6.59250512e-10]] stress = [ 4.58957587e-11 4.58957587e-11 1.76706560e-11 9.08877874e-35 -4.72266797e-34 6.10941972e-27] energy per atom = -4.545974952000492 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0