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 16:19:52 -362.097523 0.696727 BFGS: 1 16:19:52 -362.297443 0.316799 BFGS: 2 16:19:53 -362.366152 0.309228 BFGS: 3 16:19:53 -362.437362 0.297277 BFGS: 4 16:19:53 -362.457784 0.292689 BFGS: 5 16:19:53 -362.482432 0.285379 BFGS: 6 16:19:53 -362.495345 0.279513 BFGS: 7 16:19:54 -362.508776 0.270898 BFGS: 8 16:19:54 -362.530174 0.288328 BFGS: 9 16:19:54 -362.558409 0.354925 BFGS: 10 16:19:55 -362.587405 0.368120 BFGS: 11 16:19:55 -362.616257 0.347839 BFGS: 12 16:19:55 -362.643393 0.304694 BFGS: 13 16:19:55 -362.667259 0.245361 BFGS: 14 16:19:55 -362.686603 0.174396 BFGS: 15 16:19:55 -362.700671 0.094939 BFGS: 16 16:19:55 -362.709481 0.060706 BFGS: 17 16:19:55 -362.714130 0.057036 BFGS: 18 16:19:56 -362.720086 0.104100 BFGS: 19 16:19:56 -362.733104 0.168301 BFGS: 20 16:19:56 -362.747843 0.177208 BFGS: 21 16:19:56 -362.757244 0.105844 BFGS: 22 16:19:56 -362.759819 0.028701 BFGS: 23 16:19:57 -362.760081 0.003397 BFGS: 24 16:19:57 -362.760101 0.000847 BFGS: 25 16:19:57 -362.760104 0.000240 BFGS: 26 16:19:57 -362.760104 0.000031 BFGS: 27 16:19:57 -362.760104 0.000005 BFGS: 28 16:19:57 -362.760104 0.000001 BFGS: 29 16:19:57 -362.760104 0.000000 BFGS: 30 16:19:58 -362.760104 0.000000 BFGS: 31 16:19:58 -362.760104 0.000000 Minimization converged after 31 steps. Maximum force component: 6.315403583192121e-09 eV/Angstrom Maximum stress component: 3.655392664444528e-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 = [[1.79497578e-33 1.79753461e-33 1.79753461e-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([[12.589134634359832, -1.2505251695830192e-32, 8.709872370531968e-33], [-1.1145918558529645e-32, 12.589134634359832, 2.0832499196301747e-18], [-6.075937787782808e-33, 2.0832499196303738e-18, 12.589134634359832]]) forces = [[-9.98556205e-65 3.42373837e-50 2.06897420e-31] [-1.49783431e-64 5.13560755e-50 3.10346129e-31] [-4.13249993e-09 -4.13249993e-09 -4.13249993e-09] [ 4.13249993e-09 4.13249993e-09 -4.13249993e-09] [ 4.13249993e-09 -4.13249993e-09 4.13249993e-09] [-4.13249993e-09 4.13249993e-09 4.13249993e-09] [-4.13249993e-09 -4.13249993e-09 -4.13249993e-09] [ 4.13249993e-09 4.13249993e-09 -4.13249993e-09] [ 4.13249993e-09 -4.13249993e-09 4.13249993e-09] [-4.13249993e-09 4.13249993e-09 4.13249993e-09] [-6.31540358e-09 -6.31540358e-09 3.22327814e-09] [ 6.31540358e-09 6.31540358e-09 3.22327814e-09] [ 6.31540358e-09 -6.31540358e-09 -3.22327814e-09] [-6.31540358e-09 6.31540358e-09 -3.22327814e-09] [ 3.22327814e-09 -6.31540358e-09 -6.31540358e-09] [ 3.22327814e-09 6.31540358e-09 6.31540358e-09] [-3.22327814e-09 6.31540358e-09 -6.31540358e-09] [-3.22327814e-09 -6.31540358e-09 6.31540358e-09] [-6.31540358e-09 3.22327814e-09 -6.31540358e-09] [ 6.31540358e-09 3.22327814e-09 6.31540358e-09] [-6.31540358e-09 -3.22327814e-09 6.31540358e-09] [ 6.31540358e-09 -3.22327814e-09 -6.31540358e-09] [-6.31540358e-09 -6.31540358e-09 3.22327814e-09] [ 6.31540358e-09 6.31540358e-09 3.22327814e-09] [ 6.31540358e-09 -6.31540358e-09 -3.22327814e-09] [-6.31540358e-09 6.31540358e-09 -3.22327814e-09] [ 3.22327814e-09 -6.31540358e-09 -6.31540358e-09] [ 3.22327814e-09 6.31540358e-09 6.31540358e-09] [-3.22327814e-09 6.31540358e-09 -6.31540358e-09] [-3.22327814e-09 -6.31540358e-09 6.31540358e-09] [-6.31540358e-09 3.22327814e-09 -6.31540358e-09] [ 6.31540358e-09 3.22327814e-09 6.31540358e-09] [-6.31540358e-09 -3.22327814e-09 6.31540358e-09] [ 6.31540358e-09 -3.22327814e-09 -6.31540358e-09] [ 2.66215737e-10 -3.14343209e-10 -1.81379356e-09] [-2.66215737e-10 3.14343209e-10 -1.81379356e-09] [-2.66215737e-10 -3.14343209e-10 1.81379356e-09] [ 2.66215737e-10 3.14343209e-10 1.81379356e-09] [-1.81379356e-09 2.66215737e-10 -3.14343209e-10] [-1.81379356e-09 -2.66215737e-10 3.14343209e-10] [ 1.81379356e-09 -2.66215737e-10 -3.14343209e-10] [ 1.81379356e-09 2.66215737e-10 3.14343209e-10] [-3.14343209e-10 -1.81379356e-09 2.66215737e-10] [ 3.14343209e-10 -1.81379356e-09 -2.66215737e-10] [-3.14343209e-10 1.81379356e-09 -2.66215737e-10] [ 3.14343209e-10 1.81379356e-09 2.66215737e-10] [-3.14343209e-10 2.66215737e-10 -1.81379356e-09] [ 3.14343209e-10 -2.66215737e-10 -1.81379356e-09] [-3.14343209e-10 -2.66215737e-10 1.81379356e-09] [ 3.14343209e-10 2.66215737e-10 1.81379356e-09] [ 2.66215737e-10 -1.81379356e-09 -3.14343209e-10] [-2.66215737e-10 -1.81379356e-09 3.14343209e-10] [-2.66215737e-10 1.81379356e-09 -3.14343209e-10] [ 2.66215737e-10 1.81379356e-09 3.14343209e-10] [-1.81379356e-09 -3.14343209e-10 2.66215737e-10] [-1.81379356e-09 3.14343209e-10 -2.66215737e-10] [ 1.81379356e-09 -3.14343209e-10 -2.66215737e-10] [ 1.81379356e-09 3.14343209e-10 2.66215737e-10] [ 2.66215737e-10 -3.14343209e-10 -1.81379356e-09] [-2.66215737e-10 3.14343209e-10 -1.81379356e-09] [-2.66215737e-10 -3.14343209e-10 1.81379356e-09] [ 2.66215737e-10 3.14343209e-10 1.81379356e-09] [-1.81379356e-09 2.66215737e-10 -3.14343209e-10] [-1.81379356e-09 -2.66215737e-10 3.14343209e-10] [ 1.81379356e-09 -2.66215737e-10 -3.14343209e-10] [ 1.81379356e-09 2.66215737e-10 3.14343209e-10] [-3.14343209e-10 -1.81379356e-09 2.66215737e-10] [ 3.14343209e-10 -1.81379356e-09 -2.66215737e-10] [-3.14343209e-10 1.81379356e-09 -2.66215737e-10] [ 3.14343209e-10 1.81379356e-09 2.66215737e-10] [-3.14343209e-10 2.66215737e-10 -1.81379356e-09] [ 3.14343209e-10 -2.66215737e-10 -1.81379356e-09] [-3.14343209e-10 -2.66215737e-10 1.81379356e-09] [ 3.14343209e-10 2.66215737e-10 1.81379356e-09] [ 2.66215737e-10 -1.81379356e-09 -3.14343209e-10] [-2.66215737e-10 -1.81379356e-09 3.14343209e-10] [-2.66215737e-10 1.81379356e-09 -3.14343209e-10] [ 2.66215737e-10 1.81379356e-09 3.14343209e-10] [-1.81379356e-09 -3.14343209e-10 2.66215737e-10] [-1.81379356e-09 3.14343209e-10 -2.66215737e-10] [ 1.81379356e-09 -3.14343209e-10 -2.66215737e-10] [ 1.81379356e-09 3.14343209e-10 2.66215737e-10]] stress = [-3.65539266e-11 -3.65539266e-11 -3.65539266e-11 -2.17304969e-27 -5.40619346e-62 1.09917846e-59] energy per atom = -4.423903709955405 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0