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_Wagner_2007_SiC__MO_430846853065_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 15:25:38 -71.137291 1.303614 BFGS: 1 15:25:38 -71.246230 0.486865 BFGS: 2 15:25:38 -71.272675 0.306843 BFGS: 3 15:25:38 -71.296048 0.235234 BFGS: 4 15:25:38 -71.304660 0.210808 BFGS: 5 15:25:38 -71.310626 0.201904 BFGS: 6 15:25:38 -71.316121 0.185182 BFGS: 7 15:25:38 -71.322997 0.201677 BFGS: 8 15:25:38 -71.328630 0.152827 BFGS: 9 15:25:38 -71.331827 0.097335 BFGS: 10 15:25:38 -71.333133 0.074084 BFGS: 11 15:25:38 -71.333979 0.050909 BFGS: 12 15:25:38 -71.334757 0.052468 BFGS: 13 15:25:38 -71.335255 0.034073 BFGS: 14 15:25:38 -71.335467 0.020271 BFGS: 15 15:25:38 -71.335566 0.017744 BFGS: 16 15:25:38 -71.335651 0.017615 BFGS: 17 15:25:38 -71.335723 0.017893 BFGS: 18 15:25:38 -71.335767 0.017463 BFGS: 19 15:25:38 -71.335797 0.016160 BFGS: 20 15:25:38 -71.335839 0.013980 BFGS: 21 15:25:38 -71.335919 0.021306 BFGS: 22 15:25:38 -71.336041 0.028053 BFGS: 23 15:25:38 -71.336150 0.021390 BFGS: 24 15:25:38 -71.336191 0.007567 BFGS: 25 15:25:38 -71.336196 0.001149 BFGS: 26 15:25:38 -71.336196 0.001051 BFGS: 27 15:25:38 -71.336196 0.001030 BFGS: 28 15:25:38 -71.336196 0.000939 BFGS: 29 15:25:38 -71.336197 0.000783 BFGS: 30 15:25:38 -71.336197 0.000853 BFGS: 31 15:25:38 -71.336197 0.000707 BFGS: 32 15:25:38 -71.336197 0.000276 BFGS: 33 15:25:38 -71.336197 0.000042 BFGS: 34 15:25:38 -71.336197 0.000026 BFGS: 35 15:25:38 -71.336197 0.000025 BFGS: 36 15:25:38 -71.336197 0.000024 BFGS: 37 15:25:38 -71.336197 0.000023 BFGS: 38 15:25:38 -71.336197 0.000019 BFGS: 39 15:25:38 -71.336197 0.000011 BFGS: 40 15:25:38 -71.336197 0.000006 BFGS: 41 15:25:38 -71.336197 0.000001 BFGS: 42 15:25:38 -71.336197 0.000000 BFGS: 43 15:25:38 -71.336197 0.000000 Minimization converged after 43 steps. Maximum force component: 3.955901176078136e-09 eV/Angstrom Maximum stress component: 2.707500840420144e-10 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 = [[9.44940678e-01 1.98222034e-34 8.71680394e-01] [5.50593217e-02 0.00000000e+00 1.28319606e-01] [4.44940678e-01 5.00000000e-01 8.71680394e-01] [5.55059322e-01 5.00000000e-01 1.28319606e-01] [4.41242849e-01 0.00000000e+00 6.53655062e-01] [5.58757151e-01 0.00000000e+00 3.46344938e-01] [9.41242849e-01 5.00000000e-01 6.53655062e-01] [5.87571513e-02 5.00000000e-01 3.46344938e-01] [7.86197056e-01 0.00000000e+00 5.77266708e-02] [2.13802944e-01 1.58577627e-33 9.42273329e-01] [2.86197056e-01 5.00000000e-01 5.77266708e-02] [7.13802944e-01 5.00000000e-01 9.42273329e-01] [2.75844886e-01 0.00000000e+00 5.80775690e-01] [7.24155114e-01 0.00000000e+00 4.19224310e-01] [7.75844886e-01 5.00000000e-01 5.80775690e-01] [2.24155114e-01 5.00000000e-01 4.19224310e-01]] cellpar = Cell([[13.987973425642066, 3.8135749371105736e-18, 0.03374199137606544], [1.0593254780658725e-18, 3.886409400644062, 2.6322475738837452e-18], [0.7781075106545914, 4.507276317203893e-18, 6.385955484468727]]) forces = [[-9.09033036e-10 -8.22951948e-28 -8.56737528e-10] [ 9.09033036e-10 8.23143562e-28 8.56737528e-10] [-9.09033036e-10 -8.22760333e-28 -8.56737528e-10] [ 9.09033036e-10 8.23143562e-28 8.56737528e-10] [-3.95590118e-09 -4.91011881e-29 1.52051435e-09] [ 3.95590118e-09 4.91011881e-29 -1.52051435e-09] [-3.95590118e-09 -4.91011881e-29 1.52051435e-09] [ 3.95590118e-09 4.91011881e-29 -1.52051435e-09] [-2.27572342e-09 -2.83093349e-27 -3.29106185e-09] [ 2.27572342e-09 2.83093349e-27 3.29106185e-09] [-2.27572342e-09 -2.83093349e-27 -3.29106185e-09] [ 2.27572342e-09 2.83093349e-27 3.29106185e-09] [ 3.07304399e-09 1.83821590e-29 -1.21054555e-09] [-3.07304399e-09 -1.83821590e-29 1.21054555e-09] [ 3.07304399e-09 1.83821590e-29 -1.21054555e-09] [-3.07304399e-09 -1.83821590e-29 1.21054555e-09]] stress = [-1.08813084e-10 -1.01436673e-10 2.70750084e-10 2.25708445e-26 -1.77425952e-10 2.82571517e-29] energy per atom = -4.458512335109028 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0