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 01:06:30 -209.623938 0.307449 BFGS: 1 01:06:30 -209.628405 0.303687 BFGS: 2 01:06:31 -209.669906 0.261283 BFGS: 3 01:06:31 -209.699050 0.219190 BFGS: 4 01:06:31 -209.720758 0.177698 BFGS: 5 01:06:31 -209.738765 0.171610 BFGS: 6 01:06:31 -209.755439 0.180724 BFGS: 7 01:06:32 -209.771830 0.171883 BFGS: 8 01:06:32 -209.787849 0.142116 BFGS: 9 01:06:32 -209.801879 0.081326 BFGS: 10 01:06:32 -209.807073 0.029366 BFGS: 11 01:06:32 -209.808384 0.017960 BFGS: 12 01:06:33 -209.808676 0.007075 BFGS: 13 01:06:33 -209.808699 0.003343 BFGS: 14 01:06:33 -209.808707 0.001121 BFGS: 15 01:06:33 -209.808708 0.000368 BFGS: 16 01:06:33 -209.808709 0.000207 BFGS: 17 01:06:33 -209.808709 0.000095 BFGS: 18 01:06:33 -209.808709 0.000022 BFGS: 19 01:06:34 -209.808709 0.000004 BFGS: 20 01:06:34 -209.808709 0.000001 BFGS: 21 01:06:34 -209.808709 0.000000 BFGS: 22 01:06:34 -209.808709 0.000000 Minimization converged after 22 steps. Maximum force component: 4.385619824474423e-10 eV/Angstrom Maximum stress component: 2.28378577568935e-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 8.31043077e-35] [1.25229178e-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] [0.00000000e+00 3.07933717e-01 1.17031967e-01] [5.69253326e-37 6.92066283e-01 1.17031967e-01] [0.00000000e+00 3.07933717e-01 8.82968033e-01] [8.22859867e-37 6.92066283e-01 8.82968033e-01] [1.17031967e-01 0.00000000e+00 3.07933717e-01] [1.17031967e-01 0.00000000e+00 6.92066283e-01] [8.82968033e-01 1.18720440e-36 3.07933717e-01] [8.82968033e-01 2.84929055e-35 6.92066283e-01] [3.07933717e-01 1.17031967e-01 2.01824747e-35] [6.92066283e-01 1.17031967e-01 6.52962417e-36] [3.07933717e-01 8.82968033e-01 1.11597213e-34] [6.92066283e-01 8.82968033e-01 1.89952703e-35] [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, -7.823851638828478e-32, -1.253303192269785e-32], [-1.4446832241903518e-31, 10.138997296734935, 2.1257377643230302e-19], [-1.7384095141841598e-33, 2.125737764323148e-19, 10.138997296734935]]) forces = [[-4.16575968e-32 -4.16575968e-32 4.16575968e-32] [ 4.16575968e-32 -4.16575968e-32 -8.73391363e-52] [-8.33151936e-32 -8.33151936e-32 -4.16575968e-32] [-1.20856726e-63 8.33151936e-32 1.24972790e-31] [-8.33151936e-32 -4.16575968e-32 2.91603178e-31] [-6.24863952e-32 -1.74678273e-51 -8.33151936e-32] [-4.38561982e-10 -4.38561982e-10 -4.38561982e-10] [ 4.38561982e-10 4.38561982e-10 -4.38561982e-10] [ 4.38561982e-10 -4.38561982e-10 4.38561982e-10] [-4.38561982e-10 4.38561982e-10 4.38561982e-10] [-4.38561982e-10 -4.38561982e-10 4.38561982e-10] [ 4.38561982e-10 4.38561982e-10 4.38561982e-10] [-4.38561982e-10 4.38561982e-10 -4.38561982e-10] [ 4.38561982e-10 -4.38561982e-10 -4.38561982e-10] [ 4.38561982e-10 4.38561982e-10 4.38561982e-10] [-4.38561982e-10 -4.38561982e-10 4.38561982e-10] [-4.38561982e-10 4.38561982e-10 -4.38561982e-10] [ 4.38561982e-10 -4.38561982e-10 -4.38561982e-10] [ 4.38561982e-10 4.38561982e-10 -4.38561982e-10] [-4.38561982e-10 -4.38561982e-10 -4.38561982e-10] [ 4.38561982e-10 -4.38561982e-10 4.38561982e-10] [-4.38561982e-10 4.38561982e-10 4.38561982e-10] [ 3.64503972e-32 4.47580121e-11 4.20757560e-10] [ 1.04143992e-32 -4.47580121e-11 4.20757560e-10] [ 1.04143992e-32 4.47580121e-11 -4.20757560e-10] [-1.56215988e-32 -4.47580121e-11 -4.20757560e-10] [ 4.20757560e-10 9.61826934e-31 4.47580121e-11] [ 4.20757560e-10 -9.65732334e-31 -4.47580121e-11] [-4.20757560e-10 9.34489136e-31 4.47580121e-11] [-4.20757560e-10 -9.51412535e-31 -4.47580121e-11] [ 4.47580121e-11 4.20757560e-10 8.82679190e-30] [-4.47580121e-11 4.20757560e-10 8.83199910e-30] [ 4.47580121e-11 -4.20757560e-10 -8.82158470e-30] [-4.47580121e-11 -4.20757560e-10 -8.83720630e-30] [ 4.47580121e-11 -8.82158470e-30 -4.20757560e-10] [-4.47580121e-11 -8.84241350e-30 -4.20757560e-10] [ 4.47580121e-11 8.85282790e-30 4.20757560e-10] [-4.47580121e-11 8.75909830e-30 4.20757560e-10] [-2.08287984e-32 4.20757560e-10 -4.47580121e-11] [ 3.12431976e-32 4.20757560e-10 4.47580121e-11] [-2.08287984e-32 -4.20757560e-10 -4.47580121e-11] [ 5.98760698e-42 -4.20757560e-10 4.47580121e-11] [ 4.20757560e-10 4.47580121e-11 9.80052132e-31] [ 4.20757560e-10 -4.47580121e-11 -9.80052132e-31] [-4.20757560e-10 4.47580121e-11 9.38394536e-31] [-4.20757560e-10 -4.47580121e-11 -9.59223334e-31]] stress = [2.28378578e-11 2.28378578e-11 2.28378578e-11 5.93913725e-29 1.10270122e-60 2.17219959e-59] 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