element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 16:16:59 -71.058663 1.2302 BFGS: 1 16:16:59 -71.218350 0.5274 BFGS: 2 16:16:59 -71.246082 0.3058 BFGS: 3 16:16:59 -71.256944 0.2624 BFGS: 4 16:16:59 -71.267038 0.2460 BFGS: 5 16:16:59 -71.272417 0.2190 BFGS: 6 16:16:59 -71.277804 0.1789 BFGS: 7 16:16:59 -71.283945 0.1404 BFGS: 8 16:16:59 -71.290141 0.1326 BFGS: 9 16:16:59 -71.294308 0.0895 BFGS: 10 16:16:59 -71.296249 0.0824 BFGS: 11 16:16:59 -71.297337 0.0745 BFGS: 12 16:16:59 -71.298556 0.0768 BFGS: 13 16:16:59 -71.299874 0.0797 BFGS: 14 16:16:59 -71.300865 0.0813 BFGS: 15 16:16:59 -71.301380 0.0798 BFGS: 16 16:16:59 -71.301716 0.0760 BFGS: 17 16:16:59 -71.302119 0.0687 BFGS: 18 16:16:59 -71.302659 0.0562 BFGS: 19 16:16:59 -71.303234 0.0519 BFGS: 20 16:16:59 -71.303723 0.0420 BFGS: 21 16:16:59 -71.304139 0.0338 BFGS: 22 16:16:59 -71.304532 0.0366 BFGS: 23 16:16:59 -71.304814 0.0300 BFGS: 24 16:16:59 -71.304912 0.0122 BFGS: 25 16:16:59 -71.304926 0.0066 BFGS: 26 16:16:59 -71.304928 0.0067 BFGS: 27 16:16:59 -71.304931 0.0066 BFGS: 28 16:16:59 -71.304939 0.0069 BFGS: 29 16:16:59 -71.304954 0.0111 BFGS: 30 16:16:59 -71.304977 0.0127 BFGS: 31 16:16:59 -71.304997 0.0087 BFGS: 32 16:16:59 -71.305004 0.0026 BFGS: 33 16:16:59 -71.305005 0.0002 BFGS: 34 16:16:59 -71.305005 0.0000 BFGS: 35 16:16:59 -71.305005 0.0000 BFGS: 36 16:16:59 -71.305005 0.0000 BFGS: 37 16:16:59 -71.305005 0.0000 BFGS: 38 16:16:59 -71.305005 0.0000 BFGS: 39 16:16:59 -71.305005 0.0000 BFGS: 40 16:16:59 -71.305005 0.0000 BFGS: 41 16:16:59 -71.305005 0.0000 BFGS: 42 16:16:59 -71.305005 0.0000 BFGS: 43 16:16:59 -71.305005 0.0000 BFGS: 44 16:16:59 -71.305005 0.0000 BFGS: 45 16:16:59 -71.305005 0.0000 Minimization converged after 45 steps. Maximum force component: 7.495799397849724e-10 eV/Angstrom Maximum stress component: 1.4952229744743335e-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'] basis = [[9.43474213e-01 2.00281983e-33 8.72984377e-01] [5.65257872e-02 2.25317231e-34 1.27015623e-01] [4.43474213e-01 5.00000000e-01 8.72984377e-01] [5.56525787e-01 5.00000000e-01 1.27015623e-01] [4.40046028e-01 3.00422975e-34 6.53957578e-01] [5.59953972e-01 3.50493471e-34 3.46042422e-01] [9.40046028e-01 5.00000000e-01 6.53957578e-01] [5.99539724e-02 5.00000000e-01 3.46042422e-01] [7.85666850e-01 0.00000000e+00 5.78802206e-02] [2.14333150e-01 8.01127934e-34 9.42119779e-01] [2.85666850e-01 5.00000000e-01 5.78802206e-02] [7.14333150e-01 5.00000000e-01 9.42119779e-01] [2.76158133e-01 4.00563967e-34 5.82196353e-01] [7.23841867e-01 4.00563967e-34 4.17803647e-01] [7.76158133e-01 5.00000000e-01 5.82196353e-01] [2.23841867e-01 5.00000000e-01 4.17803647e-01]] cellpar = Cell([[14.089363432572055, -6.233143311296945e-19, 0.016391053924607005], [-1.7764812319754386e-19, 3.8464367308010305, -2.7610448459323573e-18], [0.7757608825457645, -4.5075763568390595e-18, 6.3845977125069]]) forces = [[ 4.77081243e-10 4.89815298e-29 -9.94656441e-11] [-4.77081243e-10 -4.89341188e-29 9.94656441e-11] [ 4.77081243e-10 4.89815298e-29 -9.94656441e-11] [-4.77081243e-10 -4.89341188e-29 9.94656441e-11] [-5.95718280e-10 -4.99389776e-28 7.49579940e-10] [ 5.95718280e-10 4.99409037e-28 -7.49579940e-10] [-5.95718280e-10 -4.99385331e-28 7.49579940e-10] [ 5.95718280e-10 4.99409037e-28 -7.49579940e-10] [ 3.68609615e-10 2.19884418e-29 -5.42222794e-11] [-3.68609615e-10 -2.19884418e-29 5.42222794e-11] [ 3.68609615e-10 2.19884418e-29 -5.42222794e-11] [-3.68609615e-10 -2.19884418e-29 5.42222794e-11] [ 5.59649771e-10 -2.73862583e-28 3.56141908e-10] [-5.59649771e-10 2.73862583e-28 -3.56141908e-10] [ 5.59649771e-10 -2.73862583e-28 3.56141908e-10] [-5.59649771e-10 2.73862583e-28 -3.56141908e-10]] stress = [ 1.49522297e-11 1.87776989e-12 -1.28584739e-11 1.03880721e-31 2.41571306e-12 6.85634411e-31] energy per atom = -4.456562811577554 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0