element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 18:17:12 -362.097523 0.6967 BFGS: 1 18:17:12 -362.297443 0.3168 BFGS: 2 18:17:12 -362.366152 0.3092 BFGS: 3 18:17:12 -362.437362 0.2973 BFGS: 4 18:17:12 -362.457784 0.2927 BFGS: 5 18:17:12 -362.482432 0.2854 BFGS: 6 18:17:12 -362.495345 0.2795 BFGS: 7 18:17:12 -362.508776 0.2709 BFGS: 8 18:17:12 -362.530174 0.2883 BFGS: 9 18:17:12 -362.558409 0.3549 BFGS: 10 18:17:12 -362.587405 0.3681 BFGS: 11 18:17:12 -362.616257 0.3478 BFGS: 12 18:17:12 -362.643393 0.3047 BFGS: 13 18:17:12 -362.667259 0.2454 BFGS: 14 18:17:12 -362.686603 0.1744 BFGS: 15 18:17:12 -362.700671 0.0949 BFGS: 16 18:17:12 -362.709481 0.0607 BFGS: 17 18:17:12 -362.714130 0.0570 BFGS: 18 18:17:13 -362.720086 0.1041 BFGS: 19 18:17:13 -362.733104 0.1683 BFGS: 20 18:17:13 -362.747843 0.1772 BFGS: 21 18:17:13 -362.757244 0.1058 BFGS: 22 18:17:13 -362.759819 0.0287 BFGS: 23 18:17:13 -362.760081 0.0034 BFGS: 24 18:17:13 -362.760101 0.0008 BFGS: 25 18:17:13 -362.760104 0.0002 BFGS: 26 18:17:13 -362.760104 0.0000 BFGS: 27 18:17:13 -362.760104 0.0000 BFGS: 28 18:17:13 -362.760104 0.0000 BFGS: 29 18:17:14 -362.760104 0.0000 BFGS: 30 18:17:14 -362.760104 0.0000 BFGS: 31 18:17:14 -362.760104 0.0000 Minimization converged after 31 steps. Maximum force component: 6.315423559111191e-09 eV/Angstrom Maximum stress component: 3.655362749937147e-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'] basis = [[1.28422463e-33 1.28395330e-33 1.28395330e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.08044450e-01 1.08044450e-01 1.08044450e-01] [8.91955550e-01 8.91955550e-01 1.08044450e-01] [8.91955550e-01 1.08044450e-01 8.91955550e-01] [1.08044450e-01 8.91955550e-01 8.91955550e-01] [6.08044450e-01 6.08044450e-01 6.08044450e-01] [3.91955550e-01 3.91955550e-01 6.08044450e-01] [3.91955550e-01 6.08044450e-01 3.91955550e-01] [6.08044450e-01 3.91955550e-01 3.91955550e-01] [6.76442371e-02 6.76442371e-02 2.88936819e-01] [9.32355763e-01 9.32355763e-01 2.88936819e-01] [9.32355763e-01 6.76442371e-02 7.11063181e-01] [6.76442371e-02 9.32355763e-01 7.11063181e-01] [2.88936819e-01 6.76442371e-02 6.76442371e-02] [2.88936819e-01 9.32355763e-01 9.32355763e-01] [7.11063181e-01 9.32355763e-01 6.76442371e-02] [7.11063181e-01 6.76442371e-02 9.32355763e-01] [6.76442371e-02 2.88936819e-01 6.76442371e-02] [9.32355763e-01 2.88936819e-01 9.32355763e-01] [6.76442371e-02 7.11063181e-01 9.32355763e-01] [9.32355763e-01 7.11063181e-01 6.76442371e-02] [5.67644237e-01 5.67644237e-01 7.88936819e-01] [4.32355763e-01 4.32355763e-01 7.88936819e-01] [4.32355763e-01 5.67644237e-01 2.11063181e-01] [5.67644237e-01 4.32355763e-01 2.11063181e-01] [7.88936819e-01 5.67644237e-01 5.67644237e-01] [7.88936819e-01 4.32355763e-01 4.32355763e-01] [2.11063181e-01 4.32355763e-01 5.67644237e-01] [2.11063181e-01 5.67644237e-01 4.32355763e-01] [5.67644237e-01 7.88936819e-01 5.67644237e-01] [4.32355763e-01 7.88936819e-01 4.32355763e-01] [5.67644237e-01 2.11063181e-01 4.32355763e-01] [4.32355763e-01 2.11063181e-01 5.67644237e-01] [5.22656429e-01 8.67719795e-01 7.35222183e-01] [4.77343571e-01 1.32280205e-01 7.35222183e-01] [4.77343571e-01 8.67719795e-01 2.64777817e-01] [5.22656429e-01 1.32280205e-01 2.64777817e-01] [7.35222183e-01 5.22656429e-01 8.67719795e-01] [7.35222183e-01 4.77343571e-01 1.32280205e-01] [2.64777817e-01 4.77343571e-01 8.67719795e-01] [2.64777817e-01 5.22656429e-01 1.32280205e-01] [8.67719795e-01 7.35222183e-01 5.22656429e-01] [1.32280205e-01 7.35222183e-01 4.77343571e-01] [8.67719795e-01 2.64777817e-01 4.77343571e-01] [1.32280205e-01 2.64777817e-01 5.22656429e-01] [8.67719795e-01 5.22656429e-01 7.35222183e-01] [1.32280205e-01 4.77343571e-01 7.35222183e-01] [8.67719795e-01 4.77343571e-01 2.64777817e-01] [1.32280205e-01 5.22656429e-01 2.64777817e-01] [5.22656429e-01 7.35222183e-01 8.67719795e-01] [4.77343571e-01 7.35222183e-01 1.32280205e-01] [4.77343571e-01 2.64777817e-01 8.67719795e-01] [5.22656429e-01 2.64777817e-01 1.32280205e-01] [7.35222183e-01 8.67719795e-01 5.22656429e-01] [7.35222183e-01 1.32280205e-01 4.77343571e-01] [2.64777817e-01 8.67719795e-01 4.77343571e-01] [2.64777817e-01 1.32280205e-01 5.22656429e-01] [2.26564286e-02 3.67719795e-01 2.35222183e-01] [9.77343571e-01 6.32280205e-01 2.35222183e-01] [9.77343571e-01 3.67719795e-01 7.64777817e-01] [2.26564286e-02 6.32280205e-01 7.64777817e-01] [2.35222183e-01 2.26564286e-02 3.67719795e-01] [2.35222183e-01 9.77343571e-01 6.32280205e-01] [7.64777817e-01 9.77343571e-01 3.67719795e-01] [7.64777817e-01 2.26564286e-02 6.32280205e-01] [3.67719795e-01 2.35222183e-01 2.26564286e-02] [6.32280205e-01 2.35222183e-01 9.77343571e-01] [3.67719795e-01 7.64777817e-01 9.77343571e-01] [6.32280205e-01 7.64777817e-01 2.26564286e-02] [3.67719795e-01 2.26564286e-02 2.35222183e-01] [6.32280205e-01 9.77343571e-01 2.35222183e-01] [3.67719795e-01 9.77343571e-01 7.64777817e-01] [6.32280205e-01 2.26564286e-02 7.64777817e-01] [2.26564286e-02 2.35222183e-01 3.67719795e-01] [9.77343571e-01 2.35222183e-01 6.32280205e-01] [9.77343571e-01 7.64777817e-01 3.67719795e-01] [2.26564286e-02 7.64777817e-01 6.32280205e-01] [2.35222183e-01 3.67719795e-01 2.26564286e-02] [2.35222183e-01 6.32280205e-01 9.77343571e-01] [7.64777817e-01 3.67719795e-01 9.77343571e-01] [7.64777817e-01 6.32280205e-01 2.26564286e-02]] cellpar = Cell([[12.589134634359835, 4.7214887306057355e-32, -2.692159666667866e-32], [-6.405407809870052e-32, 12.589134634359835, 8.502474780352048e-19], [-2.752132365815972e-32, 8.502474780353852e-19, 12.589134634359835]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.13253304e-09 -4.13253304e-09 -4.13253304e-09] [ 4.13253304e-09 4.13253304e-09 -4.13253304e-09] [ 4.13253304e-09 -4.13253304e-09 4.13253304e-09] [-4.13253304e-09 4.13253304e-09 4.13253304e-09] [-4.13253304e-09 -4.13253304e-09 -4.13253304e-09] [ 4.13253304e-09 4.13253304e-09 -4.13253304e-09] [ 4.13253304e-09 -4.13253304e-09 4.13253304e-09] [-4.13253304e-09 4.13253304e-09 4.13253304e-09] [-6.31542356e-09 -6.31542356e-09 3.22329209e-09] [ 6.31542356e-09 6.31542356e-09 3.22329209e-09] [ 6.31542356e-09 -6.31542356e-09 -3.22329209e-09] [-6.31542356e-09 6.31542356e-09 -3.22329209e-09] [ 3.22329209e-09 -6.31542356e-09 -6.31542356e-09] [ 3.22329209e-09 6.31542356e-09 6.31542356e-09] [-3.22329209e-09 6.31542356e-09 -6.31542356e-09] [-3.22329209e-09 -6.31542356e-09 6.31542356e-09] [-6.31542356e-09 3.22329209e-09 -6.31542356e-09] [ 6.31542356e-09 3.22329209e-09 6.31542356e-09] [-6.31542356e-09 -3.22329209e-09 6.31542356e-09] [ 6.31542356e-09 -3.22329209e-09 -6.31542356e-09] [-6.31542356e-09 -6.31542356e-09 3.22329209e-09] [ 6.31542356e-09 6.31542356e-09 3.22329209e-09] [ 6.31542356e-09 -6.31542356e-09 -3.22329209e-09] [-6.31542356e-09 6.31542356e-09 -3.22329209e-09] [ 3.22329209e-09 -6.31542356e-09 -6.31542356e-09] [ 3.22329209e-09 6.31542356e-09 6.31542356e-09] [-3.22329209e-09 6.31542356e-09 -6.31542356e-09] [-3.22329209e-09 -6.31542356e-09 6.31542356e-09] [-6.31542356e-09 3.22329209e-09 -6.31542356e-09] [ 6.31542356e-09 3.22329209e-09 6.31542356e-09] [-6.31542356e-09 -3.22329209e-09 6.31542356e-09] [ 6.31542356e-09 -3.22329209e-09 -6.31542356e-09] [ 2.66213732e-10 -3.14319791e-10 -1.81380077e-09] [-2.66213732e-10 3.14319791e-10 -1.81380077e-09] [-2.66213732e-10 -3.14319791e-10 1.81380077e-09] [ 2.66213732e-10 3.14319791e-10 1.81380077e-09] [-1.81380077e-09 2.66213732e-10 -3.14319791e-10] [-1.81380077e-09 -2.66213732e-10 3.14319791e-10] [ 1.81380077e-09 -2.66213732e-10 -3.14319791e-10] [ 1.81380077e-09 2.66213732e-10 3.14319791e-10] [-3.14319791e-10 -1.81380077e-09 2.66213732e-10] [ 3.14319791e-10 -1.81380077e-09 -2.66213732e-10] [-3.14319791e-10 1.81380077e-09 -2.66213732e-10] [ 3.14319791e-10 1.81380077e-09 2.66213732e-10] [-3.14319791e-10 2.66213732e-10 -1.81380077e-09] [ 3.14319791e-10 -2.66213732e-10 -1.81380077e-09] [-3.14319791e-10 -2.66213732e-10 1.81380077e-09] [ 3.14319791e-10 2.66213732e-10 1.81380077e-09] [ 2.66213732e-10 -1.81380077e-09 -3.14319791e-10] [-2.66213732e-10 -1.81380077e-09 3.14319791e-10] [-2.66213732e-10 1.81380077e-09 -3.14319791e-10] [ 2.66213732e-10 1.81380077e-09 3.14319791e-10] [-1.81380077e-09 -3.14319791e-10 2.66213732e-10] [-1.81380077e-09 3.14319791e-10 -2.66213732e-10] [ 1.81380077e-09 -3.14319791e-10 -2.66213732e-10] [ 1.81380077e-09 3.14319791e-10 2.66213732e-10] [ 2.66213732e-10 -3.14319791e-10 -1.81380077e-09] [-2.66213732e-10 3.14319791e-10 -1.81380077e-09] [-2.66213732e-10 -3.14319791e-10 1.81380077e-09] [ 2.66213732e-10 3.14319791e-10 1.81380077e-09] [-1.81380077e-09 2.66213732e-10 -3.14319791e-10] [-1.81380077e-09 -2.66213732e-10 3.14319791e-10] [ 1.81380077e-09 -2.66213732e-10 -3.14319791e-10] [ 1.81380077e-09 2.66213732e-10 3.14319791e-10] [-3.14319791e-10 -1.81380077e-09 2.66213732e-10] [ 3.14319791e-10 -1.81380077e-09 -2.66213732e-10] [-3.14319791e-10 1.81380077e-09 -2.66213732e-10] [ 3.14319791e-10 1.81380077e-09 2.66213732e-10] [-3.14319791e-10 2.66213732e-10 -1.81380077e-09] [ 3.14319791e-10 -2.66213732e-10 -1.81380077e-09] [-3.14319791e-10 -2.66213732e-10 1.81380077e-09] [ 3.14319791e-10 2.66213732e-10 1.81380077e-09] [ 2.66213732e-10 -1.81380077e-09 -3.14319791e-10] [-2.66213732e-10 -1.81380077e-09 3.14319791e-10] [-2.66213732e-10 1.81380077e-09 -3.14319791e-10] [ 2.66213732e-10 1.81380077e-09 3.14319791e-10] [-1.81380077e-09 -3.14319791e-10 2.66213732e-10] [-1.81380077e-09 3.14319791e-10 -2.66213732e-10] [ 1.81380077e-09 -3.14319791e-10 -2.66213732e-10] [ 1.81380077e-09 3.14319791e-10 2.66213732e-10]] stress = [-3.65536275e-11 -3.65536275e-11 -3.65536275e-11 7.54916164e-28 8.29578383e-34 -2.91500514e-51] energy per atom = -4.423903709955399 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0