element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 18:14:58 -567.889112 1.4097 BFGS: 1 18:14:59 -568.982432 1.3565 BFGS: 2 18:15:00 -571.374246 1.1804 BFGS: 3 18:15:01 -573.350118 0.9939 BFGS: 4 18:15:03 -574.938151 0.7994 BFGS: 5 18:15:04 -576.142849 0.5755 BFGS: 6 18:15:06 -576.931140 0.3131 BFGS: 7 18:15:07 -577.243440 0.0544 BFGS: 8 18:15:08 -577.248845 0.0471 BFGS: 9 18:15:10 -577.253537 0.0440 BFGS: 10 18:15:12 -577.255970 0.0397 BFGS: 11 18:15:14 -577.256282 0.0382 BFGS: 12 18:15:16 -577.256386 0.0377 BFGS: 13 18:15:18 -577.256616 0.0365 BFGS: 14 18:15:19 -577.257163 0.0335 BFGS: 15 18:15:21 -577.258363 0.0267 BFGS: 16 18:15:22 -577.260398 0.0260 BFGS: 17 18:15:23 -577.262517 0.0194 BFGS: 18 18:15:24 -577.263508 0.0062 BFGS: 19 18:15:25 -577.263676 0.0028 BFGS: 20 18:15:26 -577.263695 0.0021 BFGS: 21 18:15:27 -577.263705 0.0013 BFGS: 22 18:15:28 -577.263712 0.0006 BFGS: 23 18:15:30 -577.263714 0.0002 BFGS: 24 18:15:31 -577.263714 0.0000 BFGS: 25 18:15:32 -577.263714 0.0000 BFGS: 26 18:15:33 -577.263714 0.0000 BFGS: 27 18:15:34 -577.263714 0.0000 Minimization converged after 27 steps. Maximum force component: 9.630239605787223e-10 eV/Angstrom Maximum stress component: 6.144050514520177e-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', '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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.03429538e-33 7.64229449e-33 7.24942376e-33] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.57002954e-33] [5.00000000e-01 1.45547925e-32 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.02430510e-01 9.02430510e-01 9.02430510e-01] [9.75694904e-02 5.97569490e-01 4.02430510e-01] [5.97569490e-01 4.02430510e-01 9.75694904e-02] [4.02430510e-01 9.75694904e-02 5.97569490e-01] [6.52430510e-01 1.52430510e-01 8.47569490e-01] [3.47569490e-01 3.47569490e-01 3.47569490e-01] [1.52430510e-01 8.47569490e-01 6.52430510e-01] [8.47569490e-01 6.52430510e-01 1.52430510e-01] [1.52430510e-01 6.52430510e-01 8.47569490e-01] [6.52430510e-01 8.47569490e-01 1.52430510e-01] [8.47569490e-01 1.52430510e-01 6.52430510e-01] [5.97569490e-01 9.75694904e-02 4.02430510e-01] [9.75694904e-02 4.02430510e-01 5.97569490e-01] [4.02430510e-01 5.97569490e-01 9.75694904e-02] [9.02430510e-01 4.02430510e-01 4.02430510e-01] [9.75694904e-02 9.75694904e-02 9.02430510e-01] [5.97569490e-01 9.02430510e-01 5.97569490e-01] [6.52430510e-01 6.52430510e-01 3.47569490e-01] [3.47569490e-01 8.47569490e-01 8.47569490e-01] [1.52430510e-01 3.47569490e-01 1.52430510e-01] [1.52430510e-01 1.52430510e-01 3.47569490e-01] [6.52430510e-01 3.47569490e-01 6.52430510e-01] [5.97569490e-01 5.97569490e-01 9.02430510e-01] [9.75694904e-02 9.02430510e-01 9.75694904e-02] [4.02430510e-01 9.02430510e-01 4.02430510e-01] [9.02430510e-01 9.75694904e-02 9.75694904e-02] [8.47569490e-01 3.47569490e-01 8.47569490e-01] [3.47569490e-01 6.52430510e-01 6.52430510e-01] [3.47569490e-01 1.52430510e-01 1.52430510e-01] [9.02430510e-01 5.97569490e-01 5.97569490e-01] [4.02430510e-01 4.02430510e-01 9.02430510e-01] [8.47569490e-01 8.47569490e-01 3.47569490e-01] [4.37894398e-01 4.37894398e-01 2.54908628e-01] [5.62105602e-01 6.21056024e-02 7.54908628e-01] [6.21056024e-02 9.37894398e-01 7.45091372e-01] [9.37894398e-01 5.62105602e-01 2.45091372e-01] [2.54908628e-01 4.37894398e-01 4.37894398e-01] [7.54908628e-01 5.62105602e-01 6.21056024e-02] [7.45091372e-01 6.21056024e-02 9.37894398e-01] [2.45091372e-01 9.37894398e-01 5.62105602e-01] [4.37894398e-01 2.54908628e-01 4.37894398e-01] [6.21056024e-02 7.54908628e-01 5.62105602e-01] [9.37894398e-01 7.45091372e-01 6.21056024e-02] [5.62105602e-01 2.45091372e-01 9.37894398e-01] [1.87894398e-01 6.87894398e-01 4.95091372e-01] [8.12105602e-01 8.12105602e-01 9.95091372e-01] [6.87894398e-01 3.12105602e-01 4.90862848e-03] [3.12105602e-01 1.87894398e-01 5.04908628e-01] [1.87894398e-01 5.04908628e-01 3.12105602e-01] [3.12105602e-01 4.90862848e-03 6.87894398e-01] [8.12105602e-01 9.95091372e-01 8.12105602e-01] [6.87894398e-01 4.95091372e-01 1.87894398e-01] [4.90862848e-03 6.87894398e-01 3.12105602e-01] [5.04908628e-01 3.12105602e-01 1.87894398e-01] [4.95091372e-01 1.87894398e-01 6.87894398e-01] [9.95091372e-01 8.12105602e-01 8.12105602e-01] [6.87894398e-01 1.87894398e-01 4.95091372e-01] [1.87894398e-01 3.12105602e-01 5.04908628e-01] [3.12105602e-01 6.87894398e-01 4.90862848e-03] [4.95091372e-01 6.87894398e-01 1.87894398e-01] [5.04908628e-01 1.87894398e-01 3.12105602e-01] [4.90862848e-03 3.12105602e-01 6.87894398e-01] [1.87894398e-01 4.95091372e-01 6.87894398e-01] [3.12105602e-01 5.04908628e-01 1.87894398e-01] [6.87894398e-01 4.90862848e-03 3.12105602e-01] [6.21056024e-02 5.62105602e-01 7.54908628e-01] [5.62105602e-01 9.37894398e-01 2.45091372e-01] [9.37894398e-01 6.21056024e-02 7.45091372e-01] [6.21056024e-02 7.45091372e-01 9.37894398e-01] [9.37894398e-01 2.45091372e-01 5.62105602e-01] [5.62105602e-01 7.54908628e-01 6.21056024e-02] [2.45091372e-01 5.62105602e-01 9.37894398e-01] [7.45091372e-01 9.37894398e-01 6.21056024e-02] [7.54908628e-01 6.21056024e-02 5.62105602e-01] [4.37894398e-01 9.37894398e-01 7.54908628e-01] [5.62105602e-01 5.62105602e-01 2.54908628e-01] [6.21056024e-02 4.37894398e-01 2.45091372e-01] [2.54908628e-01 9.37894398e-01 9.37894398e-01] [7.45091372e-01 5.62105602e-01 4.37894398e-01] [2.45091372e-01 4.37894398e-01 6.21056024e-02] [4.37894398e-01 7.54908628e-01 9.37894398e-01] [6.21056024e-02 2.54908628e-01 6.21056024e-02] [5.62105602e-01 7.45091372e-01 4.37894398e-01] [1.87894398e-01 1.87894398e-01 9.95091372e-01] [8.12105602e-01 3.12105602e-01 4.95091372e-01] [6.87894398e-01 8.12105602e-01 5.04908628e-01] [1.87894398e-01 4.90862848e-03 8.12105602e-01] [8.12105602e-01 4.95091372e-01 3.12105602e-01] [6.87894398e-01 9.95091372e-01 6.87894398e-01] [4.90862848e-03 1.87894398e-01 8.12105602e-01] [5.04908628e-01 8.12105602e-01 6.87894398e-01] [9.95091372e-01 3.12105602e-01 3.12105602e-01] [6.87894398e-01 6.87894398e-01 9.95091372e-01] [1.87894398e-01 8.12105602e-01 4.90862848e-03] [5.04908628e-01 6.87894398e-01 8.12105602e-01] [4.90862848e-03 8.12105602e-01 1.87894398e-01] [1.87894398e-01 9.95091372e-01 1.87894398e-01] [6.87894398e-01 5.04908628e-01 8.12105602e-01] [6.21056024e-02 6.21056024e-02 2.54908628e-01] [5.62105602e-01 4.37894398e-01 7.45091372e-01] [6.21056024e-02 2.45091372e-01 4.37894398e-01] [5.62105602e-01 2.54908628e-01 5.62105602e-01] [2.45091372e-01 6.21056024e-02 4.37894398e-01] [7.45091372e-01 4.37894398e-01 5.62105602e-01] [9.37894398e-01 4.37894398e-01 7.54908628e-01] [4.37894398e-01 5.62105602e-01 7.45091372e-01] [7.54908628e-01 4.37894398e-01 9.37894398e-01] [2.54908628e-01 5.62105602e-01 5.62105602e-01] [9.37894398e-01 2.54908628e-01 9.37894398e-01] [4.37894398e-01 7.45091372e-01 5.62105602e-01] [3.12105602e-01 8.12105602e-01 4.95091372e-01] [8.12105602e-01 1.87894398e-01 4.90862848e-03] [8.12105602e-01 4.90862848e-03 1.87894398e-01] [3.12105602e-01 9.95091372e-01 3.12105602e-01] [9.95091372e-01 1.87894398e-01 1.87894398e-01] [4.95091372e-01 8.12105602e-01 3.12105602e-01] [8.12105602e-01 6.87894398e-01 5.04908628e-01] [9.95091372e-01 6.87894398e-01 6.87894398e-01] [8.12105602e-01 5.04908628e-01 6.87894398e-01] [4.37894398e-01 6.21056024e-02 2.45091372e-01] [4.37894398e-01 2.45091372e-01 6.21056024e-02] [2.54908628e-01 6.21056024e-02 6.21056024e-02] [9.37894398e-01 9.37894398e-01 2.54908628e-01] [7.54908628e-01 9.37894398e-01 4.37894398e-01] [9.37894398e-01 7.54908628e-01 4.37894398e-01] [3.12105602e-01 3.12105602e-01 9.95091372e-01] [3.12105602e-01 4.95091372e-01 8.12105602e-01] [4.95091372e-01 3.12105602e-01 8.12105602e-01]] cellpar = Cell([[14.744060729733677, 9.770054549446861e-33, 1.2579195097531605e-32], [-2.58016332741565e-32, 14.744060729733677, -7.067198084039219e-19], [-4.5526734765419254e-33, -7.067198084039081e-19, 14.744060729733677]]) forces = [[-6.45015874e-64 3.33180063e-31 2.00665265e-31] [-1.21156386e-31 1.89306854e-32 3.02890966e-32] [ 4.16475078e-32 1.49552414e-31 2.86326616e-31] [ 1.70376168e-32 -2.42312773e-31 -6.05781932e-32] [-3.02890966e-32 1.21156386e-31 1.04118770e-32] [-3.02890966e-32 -9.08672898e-32 4.35549709e-51] [ 7.57227415e-32 3.02890966e-32 2.38526636e-31] [-1.25339398e-63 6.36071029e-31 4.54336449e-31] [ 9.63023961e-10 9.63023961e-10 9.63023961e-10] [-9.63023961e-10 -9.63023961e-10 9.63023961e-10] [-9.63023961e-10 9.63023961e-10 -9.63023961e-10] [ 9.63023961e-10 -9.63023961e-10 -9.63023961e-10] [ 9.63023961e-10 9.63023961e-10 -9.63023961e-10] [-9.63023961e-10 -9.63023961e-10 -9.63023961e-10] [ 9.63023961e-10 -9.63023961e-10 9.63023961e-10] [-9.63023961e-10 9.63023961e-10 9.63023961e-10] [ 9.63023961e-10 9.63023961e-10 -9.63023961e-10] [ 9.63023961e-10 -9.63023961e-10 9.63023961e-10] [-9.63023961e-10 9.63023961e-10 9.63023961e-10] [-9.63023961e-10 -9.63023961e-10 9.63023961e-10] [-9.63023961e-10 9.63023961e-10 -9.63023961e-10] [ 9.63023961e-10 -9.63023961e-10 -9.63023961e-10] [ 9.63023961e-10 9.63023961e-10 9.63023961e-10] [-9.63023961e-10 -9.63023961e-10 9.63023961e-10] [-9.63023961e-10 9.63023961e-10 -9.63023961e-10] [ 9.63023961e-10 9.63023961e-10 -9.63023961e-10] [-9.63023961e-10 -9.63023961e-10 -9.63023961e-10] [ 9.63023961e-10 -9.63023961e-10 9.63023961e-10] [ 9.63023961e-10 9.63023961e-10 -9.63023961e-10] [ 9.63023961e-10 -9.63023961e-10 9.63023961e-10] [-9.63023961e-10 -9.63023961e-10 9.63023961e-10] [-9.63023961e-10 9.63023961e-10 -9.63023961e-10] [ 9.63023961e-10 9.63023961e-10 9.63023961e-10] [ 9.63023961e-10 -9.63023961e-10 -9.63023961e-10] [-9.63023961e-10 -9.63023961e-10 -9.63023961e-10] [-9.63023961e-10 9.63023961e-10 9.63023961e-10] [-9.63023961e-10 9.63023961e-10 9.63023961e-10] [ 9.63023961e-10 -9.63023961e-10 -9.63023961e-10] [ 9.63023961e-10 9.63023961e-10 9.63023961e-10] [-9.63023961e-10 -9.63023961e-10 -9.63023961e-10] [ 1.06878866e-11 1.06878866e-11 8.93611890e-11] [-1.06878866e-11 -1.06878866e-11 8.93611890e-11] [-1.06878866e-11 1.06878866e-11 -8.93611890e-11] [ 1.06878866e-11 -1.06878866e-11 -8.93611890e-11] [ 8.93611890e-11 1.06878866e-11 1.06878866e-11] [ 8.93611890e-11 -1.06878866e-11 -1.06878866e-11] [-8.93611890e-11 -1.06878866e-11 1.06878866e-11] [-8.93611890e-11 1.06878866e-11 -1.06878866e-11] [ 1.06878866e-11 8.93611890e-11 1.06878866e-11] [-1.06878866e-11 8.93611890e-11 -1.06878866e-11] [ 1.06878866e-11 -8.93611890e-11 -1.06878866e-11] [-1.06878866e-11 -8.93611890e-11 1.06878866e-11] [ 1.06878866e-11 1.06878866e-11 -8.93611890e-11] [-1.06878866e-11 -1.06878866e-11 -8.93611890e-11] [ 1.06878866e-11 -1.06878866e-11 8.93611890e-11] [-1.06878866e-11 1.06878866e-11 8.93611890e-11] [ 1.06878866e-11 8.93611890e-11 -1.06878866e-11] [-1.06878866e-11 8.93611890e-11 1.06878866e-11] [-1.06878866e-11 -8.93611890e-11 -1.06878866e-11] [ 1.06878866e-11 -8.93611890e-11 1.06878866e-11] [ 8.93611890e-11 1.06878866e-11 -1.06878866e-11] [ 8.93611890e-11 -1.06878866e-11 1.06878866e-11] [-8.93611890e-11 1.06878866e-11 1.06878866e-11] [-8.93611890e-11 -1.06878866e-11 -1.06878866e-11] [ 1.06878866e-11 1.06878866e-11 -8.93611890e-11] [ 1.06878866e-11 -1.06878866e-11 8.93611890e-11] [-1.06878866e-11 1.06878866e-11 8.93611890e-11] [-8.93611890e-11 1.06878866e-11 1.06878866e-11] [ 8.93611890e-11 1.06878866e-11 -1.06878866e-11] [ 8.93611890e-11 -1.06878866e-11 1.06878866e-11] [ 1.06878866e-11 -8.93611890e-11 1.06878866e-11] [-1.06878866e-11 8.93611890e-11 1.06878866e-11] [ 1.06878866e-11 8.93611890e-11 -1.06878866e-11] [-1.06878866e-11 -1.06878866e-11 8.93611890e-11] [-1.06878866e-11 1.06878866e-11 -8.93611890e-11] [ 1.06878866e-11 -1.06878866e-11 -8.93611890e-11] [-1.06878866e-11 -8.93611890e-11 1.06878866e-11] [ 1.06878866e-11 -8.93611890e-11 -1.06878866e-11] [-1.06878866e-11 8.93611890e-11 -1.06878866e-11] [-8.93611890e-11 -1.06878866e-11 1.06878866e-11] [-8.93611890e-11 1.06878866e-11 -1.06878866e-11] [ 8.93611890e-11 -1.06878866e-11 -1.06878866e-11] [ 1.06878866e-11 1.06878866e-11 8.93611890e-11] [-1.06878866e-11 -1.06878866e-11 8.93611890e-11] [-1.06878866e-11 1.06878866e-11 -8.93611890e-11] [ 8.93611890e-11 1.06878866e-11 1.06878866e-11] [-8.93611890e-11 -1.06878866e-11 1.06878866e-11] [-8.93611890e-11 1.06878866e-11 -1.06878866e-11] [ 1.06878866e-11 8.93611890e-11 1.06878866e-11] [-1.06878866e-11 8.93611890e-11 -1.06878866e-11] [-1.06878866e-11 -8.93611890e-11 1.06878866e-11] [ 1.06878866e-11 1.06878866e-11 -8.93611890e-11] [-1.06878866e-11 -1.06878866e-11 -8.93611890e-11] [ 1.06878866e-11 -1.06878866e-11 8.93611890e-11] [ 1.06878866e-11 8.93611890e-11 -1.06878866e-11] [-1.06878866e-11 -8.93611890e-11 -1.06878866e-11] [ 1.06878866e-11 -8.93611890e-11 1.06878866e-11] [ 8.93611890e-11 1.06878866e-11 -1.06878866e-11] [ 8.93611890e-11 -1.06878866e-11 1.06878866e-11] [-8.93611890e-11 -1.06878866e-11 -1.06878866e-11] [ 1.06878866e-11 1.06878866e-11 -8.93611890e-11] [ 1.06878866e-11 -1.06878866e-11 8.93611890e-11] [ 8.93611890e-11 1.06878866e-11 -1.06878866e-11] [ 8.93611890e-11 -1.06878866e-11 1.06878866e-11] [ 1.06878866e-11 -8.93611890e-11 1.06878866e-11] [ 1.06878866e-11 8.93611890e-11 -1.06878866e-11] [-1.06878866e-11 -1.06878866e-11 8.93611890e-11] [-1.06878866e-11 1.06878866e-11 -8.93611890e-11] [-1.06878866e-11 -8.93611890e-11 1.06878866e-11] [-1.06878866e-11 8.93611890e-11 -1.06878866e-11] [-8.93611890e-11 -1.06878866e-11 1.06878866e-11] [-8.93611890e-11 1.06878866e-11 -1.06878866e-11] [ 1.06878866e-11 1.06878866e-11 8.93611890e-11] [ 1.06878866e-11 -1.06878866e-11 -8.93611890e-11] [ 8.93611890e-11 1.06878866e-11 1.06878866e-11] [ 8.93611890e-11 -1.06878866e-11 -1.06878866e-11] [ 1.06878866e-11 8.93611890e-11 1.06878866e-11] [ 1.06878866e-11 -8.93611890e-11 -1.06878866e-11] [-1.06878866e-11 -1.06878866e-11 -8.93611890e-11] [-1.06878866e-11 1.06878866e-11 8.93611890e-11] [-1.06878866e-11 8.93611890e-11 1.06878866e-11] [-1.06878866e-11 -8.93611890e-11 -1.06878866e-11] [-8.93611890e-11 1.06878866e-11 1.06878866e-11] [-8.93611890e-11 -1.06878866e-11 -1.06878866e-11] [-1.06878866e-11 1.06878866e-11 8.93611890e-11] [-8.93611890e-11 1.06878866e-11 1.06878866e-11] [-1.06878866e-11 8.93611890e-11 1.06878866e-11] [ 1.06878866e-11 -1.06878866e-11 -8.93611890e-11] [ 1.06878866e-11 -8.93611890e-11 -1.06878866e-11] [ 8.93611890e-11 -1.06878866e-11 -1.06878866e-11] [ 1.06878866e-11 1.06878866e-11 8.93611890e-11] [ 8.93611890e-11 1.06878866e-11 1.06878866e-11] [ 1.06878866e-11 8.93611890e-11 1.06878866e-11] [-1.06878866e-11 -1.06878866e-11 -8.93611890e-11] [-1.06878866e-11 -8.93611890e-11 -1.06878866e-11] [-8.93611890e-11 -1.06878866e-11 -1.06878866e-11]] stress = [ 6.14405051e-11 6.14405051e-11 6.14405051e-11 -9.39331763e-27 -1.07049944e-59 1.91965647e-59] energy per atom = -4.244586132078229 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0