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: MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_002 ==== 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 15:01:33 -567.889112 1.409662 BFGS: 1 15:01:33 -568.982432 1.356505 BFGS: 2 15:01:34 -571.374246 1.180429 BFGS: 3 15:01:34 -573.350118 0.993895 BFGS: 4 15:01:35 -574.938151 0.799394 BFGS: 5 15:01:35 -576.142849 0.575465 BFGS: 6 15:01:35 -576.931140 0.313100 BFGS: 7 15:01:36 -577.243440 0.054386 BFGS: 8 15:01:36 -577.248845 0.047073 BFGS: 9 15:01:36 -577.253537 0.043989 BFGS: 10 15:01:36 -577.255970 0.039657 BFGS: 11 15:01:37 -577.256282 0.038233 BFGS: 12 15:01:37 -577.256386 0.037676 BFGS: 13 15:01:37 -577.256616 0.036454 BFGS: 14 15:01:37 -577.257163 0.033478 BFGS: 15 15:01:37 -577.258363 0.026738 BFGS: 16 15:01:38 -577.260398 0.025999 BFGS: 17 15:01:38 -577.262517 0.019373 BFGS: 18 15:01:38 -577.263508 0.006198 BFGS: 19 15:01:38 -577.263676 0.002786 BFGS: 20 15:01:38 -577.263695 0.002104 BFGS: 21 15:01:39 -577.263705 0.001343 BFGS: 22 15:01:39 -577.263712 0.000577 BFGS: 23 15:01:39 -577.263714 0.000171 BFGS: 24 15:01:39 -577.263714 0.000026 BFGS: 25 15:01:40 -577.263714 0.000002 BFGS: 26 15:01:40 -577.263714 0.000000 BFGS: 27 15:01:40 -577.263714 0.000000 Minimization converged after 27 steps. Maximum force component: 9.630300923637297e-10 eV/Angstrom Maximum stress component: 6.144017432701711e-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 = [[4.75062720e-33 0.00000000e+00 3.71117034e-33] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.16255466e-33] [5.00000000e-01 4.96371652e-34 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, -3.470193612147198e-32, 1.995630851283512e-32], [-1.2165627241032934e-34, 14.744060729733677, -3.1084743282082902e-18], [1.5571549511530388e-32, -3.108474328208261e-18, 14.744060729733677]]) forces = [[ 5.75492835e-31 -4.54336449e-31 1.59017757e-31] [-6.05781932e-31 1.51445483e-31 3.02890966e-32] [ 8.67971924e-31 6.43643303e-31 -9.84395639e-32] [-5.37394831e-31 5.45203739e-31 4.54336449e-32] [ 3.33180063e-31 3.93758256e-31 -7.34510593e-31] [-3.29393926e-31 5.14914642e-31 2.42312773e-31] [ 7.57227415e-32 1.74162305e-31 -1.15855794e-30] [-4.54336449e-31 -8.74597664e-31 3.93758256e-31] [ 9.63030092e-10 9.63030092e-10 9.63030092e-10] [-9.63030092e-10 -9.63030092e-10 9.63030092e-10] [-9.63030092e-10 9.63030092e-10 -9.63030092e-10] [ 9.63030092e-10 -9.63030092e-10 -9.63030092e-10] [ 9.63030092e-10 9.63030092e-10 -9.63030092e-10] [-9.63030092e-10 -9.63030092e-10 -9.63030092e-10] [ 9.63030092e-10 -9.63030092e-10 9.63030092e-10] [-9.63030092e-10 9.63030092e-10 9.63030092e-10] [ 9.63030092e-10 9.63030092e-10 -9.63030092e-10] [ 9.63030092e-10 -9.63030092e-10 9.63030092e-10] [-9.63030092e-10 9.63030092e-10 9.63030092e-10] [-9.63030092e-10 -9.63030092e-10 9.63030092e-10] [-9.63030092e-10 9.63030092e-10 -9.63030092e-10] [ 9.63030092e-10 -9.63030092e-10 -9.63030092e-10] [ 9.63030092e-10 9.63030092e-10 9.63030092e-10] [-9.63030092e-10 -9.63030092e-10 9.63030092e-10] [-9.63030092e-10 9.63030092e-10 -9.63030092e-10] [ 9.63030092e-10 9.63030092e-10 -9.63030092e-10] [-9.63030092e-10 -9.63030092e-10 -9.63030092e-10] [ 9.63030092e-10 -9.63030092e-10 9.63030092e-10] [ 9.63030092e-10 9.63030092e-10 -9.63030092e-10] [ 9.63030092e-10 -9.63030092e-10 9.63030092e-10] [-9.63030092e-10 -9.63030092e-10 9.63030092e-10] [-9.63030092e-10 9.63030092e-10 -9.63030092e-10] [ 9.63030092e-10 9.63030092e-10 9.63030092e-10] [ 9.63030092e-10 -9.63030092e-10 -9.63030092e-10] [-9.63030092e-10 -9.63030092e-10 -9.63030092e-10] [-9.63030092e-10 9.63030092e-10 9.63030092e-10] [-9.63030092e-10 9.63030092e-10 9.63030092e-10] [ 9.63030092e-10 -9.63030092e-10 -9.63030092e-10] [ 9.63030092e-10 9.63030092e-10 9.63030092e-10] [-9.63030092e-10 -9.63030092e-10 -9.63030092e-10] [ 1.06971019e-11 1.06971019e-11 8.93661952e-11] [-1.06971019e-11 -1.06971019e-11 8.93661952e-11] [-1.06971019e-11 1.06971019e-11 -8.93661952e-11] [ 1.06971019e-11 -1.06971019e-11 -8.93661952e-11] [ 8.93661952e-11 1.06971019e-11 1.06971019e-11] [ 8.93661952e-11 -1.06971019e-11 -1.06971019e-11] [-8.93661952e-11 -1.06971019e-11 1.06971019e-11] [-8.93661952e-11 1.06971019e-11 -1.06971019e-11] [ 1.06971019e-11 8.93661952e-11 1.06971019e-11] [-1.06971019e-11 8.93661952e-11 -1.06971019e-11] [ 1.06971019e-11 -8.93661952e-11 -1.06971019e-11] [-1.06971019e-11 -8.93661952e-11 1.06971019e-11] [ 1.06971019e-11 1.06971019e-11 -8.93661952e-11] [-1.06971019e-11 -1.06971019e-11 -8.93661952e-11] [ 1.06971019e-11 -1.06971019e-11 8.93661952e-11] [-1.06971019e-11 1.06971019e-11 8.93661952e-11] [ 1.06971019e-11 8.93661952e-11 -1.06971019e-11] [-1.06971019e-11 8.93661952e-11 1.06971019e-11] [-1.06971019e-11 -8.93661952e-11 -1.06971019e-11] [ 1.06971019e-11 -8.93661952e-11 1.06971019e-11] [ 8.93661952e-11 1.06971019e-11 -1.06971019e-11] [ 8.93661952e-11 -1.06971019e-11 1.06971019e-11] [-8.93661952e-11 1.06971019e-11 1.06971019e-11] [-8.93661952e-11 -1.06971019e-11 -1.06971019e-11] [ 1.06971019e-11 1.06971019e-11 -8.93661952e-11] [ 1.06971019e-11 -1.06971019e-11 8.93661952e-11] [-1.06971019e-11 1.06971019e-11 8.93661952e-11] [-8.93661952e-11 1.06971019e-11 1.06971019e-11] [ 8.93661952e-11 1.06971019e-11 -1.06971019e-11] [ 8.93661952e-11 -1.06971019e-11 1.06971019e-11] [ 1.06971019e-11 -8.93661952e-11 1.06971019e-11] [-1.06971019e-11 8.93661952e-11 1.06971019e-11] [ 1.06971019e-11 8.93661952e-11 -1.06971019e-11] [-1.06971019e-11 -1.06971019e-11 8.93661952e-11] [-1.06971019e-11 1.06971019e-11 -8.93661952e-11] [ 1.06971019e-11 -1.06971019e-11 -8.93661952e-11] [-1.06971019e-11 -8.93661952e-11 1.06971019e-11] [ 1.06971019e-11 -8.93661952e-11 -1.06971019e-11] [-1.06971019e-11 8.93661952e-11 -1.06971019e-11] [-8.93661952e-11 -1.06971019e-11 1.06971019e-11] [-8.93661952e-11 1.06971019e-11 -1.06971019e-11] [ 8.93661952e-11 -1.06971019e-11 -1.06971019e-11] [ 1.06971019e-11 1.06971019e-11 8.93661952e-11] [-1.06971019e-11 -1.06971019e-11 8.93661952e-11] [-1.06971019e-11 1.06971019e-11 -8.93661952e-11] [ 8.93661952e-11 1.06971019e-11 1.06971019e-11] [-8.93661952e-11 -1.06971019e-11 1.06971019e-11] [-8.93661952e-11 1.06971019e-11 -1.06971019e-11] [ 1.06971019e-11 8.93661952e-11 1.06971019e-11] [-1.06971019e-11 8.93661952e-11 -1.06971019e-11] [-1.06971019e-11 -8.93661952e-11 1.06971019e-11] [ 1.06971019e-11 1.06971019e-11 -8.93661952e-11] [-1.06971019e-11 -1.06971019e-11 -8.93661952e-11] [ 1.06971019e-11 -1.06971019e-11 8.93661952e-11] [ 1.06971019e-11 8.93661952e-11 -1.06971019e-11] [-1.06971019e-11 -8.93661952e-11 -1.06971019e-11] [ 1.06971019e-11 -8.93661952e-11 1.06971019e-11] [ 8.93661952e-11 1.06971019e-11 -1.06971019e-11] [ 8.93661952e-11 -1.06971019e-11 1.06971019e-11] [-8.93661952e-11 -1.06971019e-11 -1.06971019e-11] [ 1.06971019e-11 1.06971019e-11 -8.93661952e-11] [ 1.06971019e-11 -1.06971019e-11 8.93661952e-11] [ 8.93661952e-11 1.06971019e-11 -1.06971019e-11] [ 8.93661952e-11 -1.06971019e-11 1.06971019e-11] [ 1.06971019e-11 -8.93661952e-11 1.06971019e-11] [ 1.06971019e-11 8.93661952e-11 -1.06971019e-11] [-1.06971019e-11 -1.06971019e-11 8.93661952e-11] [-1.06971019e-11 1.06971019e-11 -8.93661952e-11] [-1.06971019e-11 -8.93661952e-11 1.06971019e-11] [-1.06971019e-11 8.93661952e-11 -1.06971019e-11] [-8.93661952e-11 -1.06971019e-11 1.06971019e-11] [-8.93661952e-11 1.06971019e-11 -1.06971019e-11] [ 1.06971019e-11 1.06971019e-11 8.93661952e-11] [ 1.06971019e-11 -1.06971019e-11 -8.93661952e-11] [ 8.93661952e-11 1.06971019e-11 1.06971019e-11] [ 8.93661952e-11 -1.06971019e-11 -1.06971019e-11] [ 1.06971019e-11 8.93661952e-11 1.06971019e-11] [ 1.06971019e-11 -8.93661952e-11 -1.06971019e-11] [-1.06971019e-11 -1.06971019e-11 -8.93661952e-11] [-1.06971019e-11 1.06971019e-11 8.93661952e-11] [-1.06971019e-11 8.93661952e-11 1.06971019e-11] [-1.06971019e-11 -8.93661952e-11 -1.06971019e-11] [-8.93661952e-11 1.06971019e-11 1.06971019e-11] [-8.93661952e-11 -1.06971019e-11 -1.06971019e-11] [-1.06971019e-11 1.06971019e-11 8.93661952e-11] [-8.93661952e-11 1.06971019e-11 1.06971019e-11] [-1.06971019e-11 8.93661952e-11 1.06971019e-11] [ 1.06971019e-11 -1.06971019e-11 -8.93661952e-11] [ 1.06971019e-11 -8.93661952e-11 -1.06971019e-11] [ 8.93661952e-11 -1.06971019e-11 -1.06971019e-11] [ 1.06971019e-11 1.06971019e-11 8.93661952e-11] [ 8.93661952e-11 1.06971019e-11 1.06971019e-11] [ 1.06971019e-11 8.93661952e-11 1.06971019e-11] [-1.06971019e-11 -1.06971019e-11 -8.93661952e-11] [-1.06971019e-11 -8.93661952e-11 -1.06971019e-11] [-8.93661952e-11 -1.06971019e-11 -1.06971019e-11]] stress = [ 6.14401743e-11 6.14401743e-11 6.14401743e-11 9.72730825e-27 -3.78002767e-35 5.70960261e-51] energy per atom = -4.244586132078259 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0