element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: MEAM_LAMMPS_Lee_2007_Si__MO_774917820956_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 17:35:47 -209.623938 0.307449 BFGS: 1 17:35:47 -209.628405 0.303687 BFGS: 2 17:35:47 -209.669906 0.261283 BFGS: 3 17:35:47 -209.699050 0.219190 BFGS: 4 17:35:47 -209.720758 0.177698 BFGS: 5 17:35:47 -209.738765 0.171610 BFGS: 6 17:35:47 -209.755439 0.180724 BFGS: 7 17:35:47 -209.771830 0.171883 BFGS: 8 17:35:48 -209.787849 0.142116 BFGS: 9 17:35:48 -209.801879 0.081326 BFGS: 10 17:35:48 -209.807073 0.029366 BFGS: 11 17:35:49 -209.808384 0.017960 BFGS: 12 17:35:49 -209.808676 0.007075 BFGS: 13 17:35:49 -209.808699 0.003343 BFGS: 14 17:35:49 -209.808707 0.001121 BFGS: 15 17:35:49 -209.808708 0.000368 BFGS: 16 17:35:49 -209.808709 0.000207 BFGS: 17 17:35:49 -209.808709 0.000095 BFGS: 18 17:35:49 -209.808709 0.000022 BFGS: 19 17:35:50 -209.808709 0.000004 BFGS: 20 17:35:50 -209.808709 0.000001 BFGS: 21 17:35:50 -209.808709 0.000000 BFGS: 22 17:35:51 -209.808709 0.000000 Minimization converged after 22 steps. Maximum force component: 4.3856828007190134e-10 eV/Angstrom Maximum stress component: 2.28379060452986e-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'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [1.57516243e-36 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.83627784e-01 6.83627784e-01 6.83627784e-01] [3.16372216e-01 3.16372216e-01 6.83627784e-01] [3.16372216e-01 6.83627784e-01 3.16372216e-01] [6.83627784e-01 3.16372216e-01 3.16372216e-01] [1.83627784e-01 1.83627784e-01 8.16372216e-01] [8.16372216e-01 8.16372216e-01 8.16372216e-01] [1.83627784e-01 8.16372216e-01 1.83627784e-01] [8.16372216e-01 1.83627784e-01 1.83627784e-01] [3.16372216e-01 3.16372216e-01 3.16372216e-01] [6.83627784e-01 6.83627784e-01 3.16372216e-01] [6.83627784e-01 3.16372216e-01 6.83627784e-01] [3.16372216e-01 6.83627784e-01 6.83627784e-01] [8.16372216e-01 8.16372216e-01 1.83627784e-01] [1.83627784e-01 1.83627784e-01 1.83627784e-01] [8.16372216e-01 1.83627784e-01 8.16372216e-01] [1.83627784e-01 8.16372216e-01 8.16372216e-01] [1.15715901e-36 3.07933717e-01 1.17031967e-01] [1.99862912e-37 6.92066283e-01 1.17031967e-01] [2.43274866e-37 3.07933717e-01 8.82968033e-01] [0.00000000e+00 6.92066283e-01 8.82968033e-01] [1.17031967e-01 4.27393582e-35 3.07933717e-01] [1.17031967e-01 1.04473987e-34 6.92066283e-01] [8.82968033e-01 3.32417231e-35 3.07933717e-01] [8.82968033e-01 1.13971622e-34 6.92066283e-01] [3.07933717e-01 1.17031967e-01 7.12322637e-36] [6.92066283e-01 1.17031967e-01 0.00000000e+00] [3.07933717e-01 8.82968033e-01 0.00000000e+00] [6.92066283e-01 8.82968033e-01 0.00000000e+00] [8.07933717e-01 5.00000000e-01 3.82968033e-01] [1.92066283e-01 5.00000000e-01 3.82968033e-01] [8.07933717e-01 5.00000000e-01 6.17031967e-01] [1.92066283e-01 5.00000000e-01 6.17031967e-01] [5.00000000e-01 6.17031967e-01 1.92066283e-01] [5.00000000e-01 6.17031967e-01 8.07933717e-01] [5.00000000e-01 3.82968033e-01 1.92066283e-01] [5.00000000e-01 3.82968033e-01 8.07933717e-01] [6.17031967e-01 8.07933717e-01 5.00000000e-01] [6.17031967e-01 1.92066283e-01 5.00000000e-01] [3.82968033e-01 8.07933717e-01 5.00000000e-01] [3.82968033e-01 1.92066283e-01 5.00000000e-01]] cellpar = Cell([[10.138997296734935, 4.9980457542130644e-34, -7.604012802131791e-33], [1.179392620385821e-31, 10.138997296734935, -7.215978848830461e-19], [-1.0867122645464129e-32, -7.215978848830083e-19, 10.138997296734935]]) forces = [[-4.16575968e-31 -2.05352234e-65 3.12422314e-64] [ 3.33260774e-31 1.64281787e-65 -2.49937851e-64] [-3.87656971e-63 -3.33260774e-31 2.37183484e-50] [ 3.75542691e-63 3.22846375e-31 -2.29771500e-50] [-2.08287984e-32 2.66831419e-50 -3.74918371e-31] [ 2.08287984e-32 -2.37183484e-50 3.33260774e-31] [-4.38568280e-10 -4.38568280e-10 -4.38568280e-10] [ 4.38568280e-10 4.38568280e-10 -4.38568280e-10] [ 4.38568280e-10 -4.38568280e-10 4.38568280e-10] [-4.38568280e-10 4.38568280e-10 4.38568280e-10] [-4.38568280e-10 -4.38568280e-10 4.38568280e-10] [ 4.38568280e-10 4.38568280e-10 4.38568280e-10] [-4.38568280e-10 4.38568280e-10 -4.38568280e-10] [ 4.38568280e-10 -4.38568280e-10 -4.38568280e-10] [ 4.38568280e-10 4.38568280e-10 4.38568280e-10] [-4.38568280e-10 -4.38568280e-10 4.38568280e-10] [-4.38568280e-10 4.38568280e-10 -4.38568280e-10] [ 4.38568280e-10 -4.38568280e-10 -4.38568280e-10] [ 4.38568280e-10 4.38568280e-10 -4.38568280e-10] [-4.38568280e-10 -4.38568280e-10 -4.38568280e-10] [ 4.38568280e-10 -4.38568280e-10 4.38568280e-10] [-4.38568280e-10 4.38568280e-10 4.38568280e-10] [ 2.08287984e-32 4.47577484e-11 4.20758708e-10] [ 2.08287984e-32 -4.47577484e-11 4.20758708e-10] [-6.24863952e-32 4.47577484e-11 -4.20758708e-10] [-4.16575968e-32 -4.47577484e-11 -4.20758708e-10] [ 4.20758708e-10 -3.10211781e-30 4.47577484e-11] [ 4.20758708e-10 3.20626180e-30 -4.47577484e-11] [-4.20758708e-10 -3.29478419e-30 4.47577484e-11] [-4.20758708e-10 3.16785870e-30 -4.47577484e-11] [ 4.47577484e-11 4.20758708e-10 -2.98831369e-29] [-4.47577484e-11 4.20758708e-10 -2.99300017e-29] [ 4.47577484e-11 -4.20758708e-10 2.98518937e-29] [-4.47577484e-11 -4.20758708e-10 2.99039657e-29] [ 4.47577484e-11 2.99664521e-29 -4.20758708e-10] [-4.47577484e-11 2.99872809e-29 -4.20758708e-10] [ 4.47577484e-11 -2.99872809e-29 4.20758708e-10] [-4.47577484e-11 -2.99872809e-29 4.20758708e-10] [-6.24863952e-32 4.20758708e-10 -4.47577484e-11] [-4.16575968e-32 4.20758708e-10 4.47577484e-11] [ 5.20719960e-32 -4.20758708e-10 -4.47577484e-11] [ 1.24972790e-31 -4.20758708e-10 4.47577484e-11] [ 4.20758708e-10 4.47577484e-11 -3.14377541e-30] [ 4.20758708e-10 -4.47577484e-11 3.10211781e-30] [-4.20758708e-10 4.47577484e-11 -3.10211781e-30] [-4.20758708e-10 -4.47577484e-11 3.18543300e-30]] stress = [ 2.28379060e-11 2.28379060e-11 2.28379060e-11 -1.10570399e-27 -2.39806219e-34 1.40868931e-50] energy per atom = -4.561058883918037 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0