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 16:40:11 -567.889112 1.4097 BFGS: 1 16:40:12 -568.982432 1.3565 BFGS: 2 16:40:12 -571.374246 1.1804 BFGS: 3 16:40:12 -573.350118 0.9939 BFGS: 4 16:40:13 -574.938151 0.7994 BFGS: 5 16:40:14 -576.142849 0.5755 BFGS: 6 16:40:15 -576.931140 0.3131 BFGS: 7 16:40:15 -577.243440 0.0544 BFGS: 8 16:40:16 -577.248845 0.0471 BFGS: 9 16:40:17 -577.253537 0.0440 BFGS: 10 16:40:19 -577.255970 0.0397 BFGS: 11 16:40:20 -577.256282 0.0382 BFGS: 12 16:40:21 -577.256386 0.0377 BFGS: 13 16:40:22 -577.256616 0.0365 BFGS: 14 16:40:23 -577.257163 0.0335 BFGS: 15 16:40:23 -577.258363 0.0267 BFGS: 16 16:40:24 -577.260398 0.0260 BFGS: 17 16:40:25 -577.262517 0.0194 BFGS: 18 16:40:25 -577.263508 0.0062 BFGS: 19 16:40:27 -577.263676 0.0028 BFGS: 20 16:40:28 -577.263695 0.0021 BFGS: 21 16:40:29 -577.263705 0.0013 BFGS: 22 16:40:29 -577.263712 0.0006 BFGS: 23 16:40:30 -577.263714 0.0002 BFGS: 24 16:40:32 -577.263714 0.0000 BFGS: 25 16:40:33 -577.263714 0.0000 BFGS: 26 16:40:34 -577.263714 0.0000 BFGS: 27 16:40:35 -577.263714 0.0000 Minimization converged after 27 steps. Maximum force component: 9.63039900491957e-10 eV/Angstrom Maximum stress component: 6.144082391408434e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.35377426e-33] [5.00000000e-01 0.00000000e+00 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([[14.74406072973368, -6.17742258295198e-33, 1.3399927182369555e-33], [-1.730116238597176e-32, 14.74406072973368, -5.752509541890926e-19], [-2.200792643680016e-33, -5.752509541890964e-19, 14.74406072973368]]) forces = [[ 2.12023676e-31 3.02890966e-31 7.95088786e-32] [-7.57227415e-32 4.01330530e-31 4.54336449e-32] [ 2.15809813e-31 -6.36071029e-31 3.95651324e-31] [ 5.67920561e-32 -7.57227415e-31 1.51445483e-32] [-1.21156386e-31 9.54106543e-31 -6.81504673e-32] [ 7.57227415e-32 -8.17805608e-31 1.06011838e-31] [-6.05781932e-32 -1.36300935e-31 1.43873209e-31] [ 1.21156386e-31 -1.21156386e-31 4.54336449e-32] [ 9.63039900e-10 9.63039900e-10 9.63039900e-10] [-9.63039900e-10 -9.63039900e-10 9.63039900e-10] [-9.63039900e-10 9.63039900e-10 -9.63039900e-10] [ 9.63039900e-10 -9.63039900e-10 -9.63039900e-10] [ 9.63039900e-10 9.63039900e-10 -9.63039900e-10] [-9.63039900e-10 -9.63039900e-10 -9.63039900e-10] [ 9.63039900e-10 -9.63039900e-10 9.63039900e-10] [-9.63039900e-10 9.63039900e-10 9.63039900e-10] [ 9.63039900e-10 9.63039900e-10 -9.63039900e-10] [ 9.63039900e-10 -9.63039900e-10 9.63039900e-10] [-9.63039900e-10 9.63039900e-10 9.63039900e-10] [-9.63039900e-10 -9.63039900e-10 9.63039900e-10] [-9.63039900e-10 9.63039900e-10 -9.63039900e-10] [ 9.63039900e-10 -9.63039900e-10 -9.63039900e-10] [ 9.63039900e-10 9.63039900e-10 9.63039900e-10] [-9.63039900e-10 -9.63039900e-10 9.63039900e-10] [-9.63039900e-10 9.63039900e-10 -9.63039900e-10] [ 9.63039900e-10 9.63039900e-10 -9.63039900e-10] [-9.63039900e-10 -9.63039900e-10 -9.63039900e-10] [ 9.63039900e-10 -9.63039900e-10 9.63039900e-10] [ 9.63039900e-10 9.63039900e-10 -9.63039900e-10] [ 9.63039900e-10 -9.63039900e-10 9.63039900e-10] [-9.63039900e-10 -9.63039900e-10 9.63039900e-10] [-9.63039900e-10 9.63039900e-10 -9.63039900e-10] [ 9.63039900e-10 9.63039900e-10 9.63039900e-10] [ 9.63039900e-10 -9.63039900e-10 -9.63039900e-10] [-9.63039900e-10 -9.63039900e-10 -9.63039900e-10] [-9.63039900e-10 9.63039900e-10 9.63039900e-10] [-9.63039900e-10 9.63039900e-10 9.63039900e-10] [ 9.63039900e-10 -9.63039900e-10 -9.63039900e-10] [ 9.63039900e-10 9.63039900e-10 9.63039900e-10] [-9.63039900e-10 -9.63039900e-10 -9.63039900e-10] [ 1.06962487e-11 1.06962487e-11 8.93564323e-11] [-1.06962487e-11 -1.06962487e-11 8.93564323e-11] [-1.06962487e-11 1.06962487e-11 -8.93564323e-11] [ 1.06962487e-11 -1.06962487e-11 -8.93564323e-11] [ 8.93564323e-11 1.06962487e-11 1.06962487e-11] [ 8.93564323e-11 -1.06962487e-11 -1.06962487e-11] [-8.93564323e-11 -1.06962487e-11 1.06962487e-11] [-8.93564323e-11 1.06962487e-11 -1.06962487e-11] [ 1.06962487e-11 8.93564323e-11 1.06962487e-11] [-1.06962487e-11 8.93564323e-11 -1.06962487e-11] [ 1.06962487e-11 -8.93564323e-11 -1.06962487e-11] [-1.06962487e-11 -8.93564323e-11 1.06962487e-11] [ 1.06962487e-11 1.06962487e-11 -8.93564323e-11] [-1.06962487e-11 -1.06962487e-11 -8.93564323e-11] [ 1.06962487e-11 -1.06962487e-11 8.93564323e-11] [-1.06962487e-11 1.06962487e-11 8.93564323e-11] [ 1.06962487e-11 8.93564323e-11 -1.06962487e-11] [-1.06962487e-11 8.93564323e-11 1.06962487e-11] [-1.06962487e-11 -8.93564323e-11 -1.06962487e-11] [ 1.06962487e-11 -8.93564323e-11 1.06962487e-11] [ 8.93564323e-11 1.06962487e-11 -1.06962487e-11] [ 8.93564323e-11 -1.06962487e-11 1.06962487e-11] [-8.93564323e-11 1.06962487e-11 1.06962487e-11] [-8.93564323e-11 -1.06962487e-11 -1.06962487e-11] [ 1.06962487e-11 1.06962487e-11 -8.93564323e-11] [ 1.06962487e-11 -1.06962487e-11 8.93564323e-11] [-1.06962487e-11 1.06962487e-11 8.93564323e-11] [-8.93564323e-11 1.06962487e-11 1.06962487e-11] [ 8.93564323e-11 1.06962487e-11 -1.06962487e-11] [ 8.93564323e-11 -1.06962487e-11 1.06962487e-11] [ 1.06962487e-11 -8.93564323e-11 1.06962487e-11] [-1.06962487e-11 8.93564323e-11 1.06962487e-11] [ 1.06962487e-11 8.93564323e-11 -1.06962487e-11] [-1.06962487e-11 -1.06962487e-11 8.93564323e-11] [-1.06962487e-11 1.06962487e-11 -8.93564323e-11] [ 1.06962487e-11 -1.06962487e-11 -8.93564323e-11] [-1.06962487e-11 -8.93564323e-11 1.06962487e-11] [ 1.06962487e-11 -8.93564323e-11 -1.06962487e-11] [-1.06962487e-11 8.93564323e-11 -1.06962487e-11] [-8.93564323e-11 -1.06962487e-11 1.06962487e-11] [-8.93564323e-11 1.06962487e-11 -1.06962487e-11] [ 8.93564323e-11 -1.06962487e-11 -1.06962487e-11] [ 1.06962487e-11 1.06962487e-11 8.93564323e-11] [-1.06962487e-11 -1.06962487e-11 8.93564323e-11] [-1.06962487e-11 1.06962487e-11 -8.93564323e-11] [ 8.93564323e-11 1.06962487e-11 1.06962487e-11] [-8.93564323e-11 -1.06962487e-11 1.06962487e-11] [-8.93564323e-11 1.06962487e-11 -1.06962487e-11] [ 1.06962487e-11 8.93564323e-11 1.06962487e-11] [-1.06962487e-11 8.93564323e-11 -1.06962487e-11] [-1.06962487e-11 -8.93564323e-11 1.06962487e-11] [ 1.06962487e-11 1.06962487e-11 -8.93564323e-11] [-1.06962487e-11 -1.06962487e-11 -8.93564323e-11] [ 1.06962487e-11 -1.06962487e-11 8.93564323e-11] [ 1.06962487e-11 8.93564323e-11 -1.06962487e-11] [-1.06962487e-11 -8.93564323e-11 -1.06962487e-11] [ 1.06962487e-11 -8.93564323e-11 1.06962487e-11] [ 8.93564323e-11 1.06962487e-11 -1.06962487e-11] [ 8.93564323e-11 -1.06962487e-11 1.06962487e-11] [-8.93564323e-11 -1.06962487e-11 -1.06962487e-11] [ 1.06962487e-11 1.06962487e-11 -8.93564323e-11] [ 1.06962487e-11 -1.06962487e-11 8.93564323e-11] [ 8.93564323e-11 1.06962487e-11 -1.06962487e-11] [ 8.93564323e-11 -1.06962487e-11 1.06962487e-11] [ 1.06962487e-11 -8.93564323e-11 1.06962487e-11] [ 1.06962487e-11 8.93564323e-11 -1.06962487e-11] [-1.06962487e-11 -1.06962487e-11 8.93564323e-11] [-1.06962487e-11 1.06962487e-11 -8.93564323e-11] [-1.06962487e-11 -8.93564323e-11 1.06962487e-11] [-1.06962487e-11 8.93564323e-11 -1.06962487e-11] [-8.93564323e-11 -1.06962487e-11 1.06962487e-11] [-8.93564323e-11 1.06962487e-11 -1.06962487e-11] [ 1.06962487e-11 1.06962487e-11 8.93564323e-11] [ 1.06962487e-11 -1.06962487e-11 -8.93564323e-11] [ 8.93564323e-11 1.06962487e-11 1.06962487e-11] [ 8.93564323e-11 -1.06962487e-11 -1.06962487e-11] [ 1.06962487e-11 8.93564323e-11 1.06962487e-11] [ 1.06962487e-11 -8.93564323e-11 -1.06962487e-11] [-1.06962487e-11 -1.06962487e-11 -8.93564323e-11] [-1.06962487e-11 1.06962487e-11 8.93564323e-11] [-1.06962487e-11 8.93564323e-11 1.06962487e-11] [-1.06962487e-11 -8.93564323e-11 -1.06962487e-11] [-8.93564323e-11 1.06962487e-11 1.06962487e-11] [-8.93564323e-11 -1.06962487e-11 -1.06962487e-11] [-1.06962487e-11 1.06962487e-11 8.93564323e-11] [-8.93564323e-11 1.06962487e-11 1.06962487e-11] [-1.06962487e-11 8.93564323e-11 1.06962487e-11] [ 1.06962487e-11 -1.06962487e-11 -8.93564323e-11] [ 1.06962487e-11 -8.93564323e-11 -1.06962487e-11] [ 8.93564323e-11 -1.06962487e-11 -1.06962487e-11] [ 1.06962487e-11 1.06962487e-11 8.93564323e-11] [ 8.93564323e-11 1.06962487e-11 1.06962487e-11] [ 1.06962487e-11 8.93564323e-11 1.06962487e-11] [-1.06962487e-11 -1.06962487e-11 -8.93564323e-11] [-1.06962487e-11 -8.93564323e-11 -1.06962487e-11] [-8.93564323e-11 -1.06962487e-11 -1.06962487e-11]] stress = [ 6.14408239e-11 6.14408239e-11 6.14408239e-11 2.49547272e-28 -7.56005533e-35 4.37460935e-52] energy per atom = -4.244586132078257 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0