element(s): ['C', 'Si'] AFLOW prototype label: AB_hP32_186_3a5b_3a5b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '13.086549', '0.17181941', '0.29680615', '0.42188013', '0.12494433', '0.24997167', '0.3750065', '0.54697954', '0.10937979', '0.73447861', '0.35947992', '0.98431959', '0.49998096', '0.062505179', '0.68748233', '0.31248069', '0.93744522'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17181941] [0. 0. 0.29680615] [0. 0. 0.42188013] [0.33333333 0.66666667 0.04697954] [0.33333333 0.66666667 0.60937979] [0.33333333 0.66666667 0.23447861] [0.33333333 0.66666667 0.85947992] [0.33333333 0.66666667 0.48431959] [0. 0. 0.12494433] [0. 0. 0.24997167] [0. 0. 0.3750065 ] [0.33333333 0.66666667 0.99998096] [0.33333333 0.66666667 0.56250518] [0.33333333 0.66666667 0.18748233] [0.33333333 0.66666667 0.81248069] [0.33333333 0.66666667 0.43744522]] spacegroup = 186 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 40.4924]] ========================================= Step Time Energy fmax BFGS: 0 13:46:21 -205.795224 0.393595 BFGS: 1 13:46:21 -205.799953 0.232935 BFGS: 2 13:46:21 -205.805344 0.193548 BFGS: 3 13:46:21 -205.807276 0.202374 BFGS: 4 13:46:21 -205.814071 0.202572 BFGS: 5 13:46:21 -205.820082 0.219840 BFGS: 6 13:46:21 -205.829541 0.202781 BFGS: 7 13:46:21 -205.836468 0.141569 BFGS: 8 13:46:21 -205.839268 0.064761 BFGS: 9 13:46:21 -205.839722 0.036798 BFGS: 10 13:46:21 -205.839822 0.026334 BFGS: 11 13:46:21 -205.839888 0.014642 BFGS: 12 13:46:21 -205.839931 0.012303 BFGS: 13 13:46:21 -205.839939 0.007933 BFGS: 14 13:46:21 -205.839942 0.006826 BFGS: 15 13:46:21 -205.839946 0.005660 BFGS: 16 13:46:21 -205.839956 0.009805 BFGS: 17 13:46:21 -205.839972 0.012666 BFGS: 18 13:46:21 -205.839989 0.010998 BFGS: 19 13:46:21 -205.839997 0.004334 BFGS: 20 13:46:21 -205.839998 0.001511 BFGS: 21 13:46:21 -205.839998 0.001671 BFGS: 22 13:46:21 -205.839999 0.001536 BFGS: 23 13:46:21 -205.839999 0.001636 BFGS: 24 13:46:21 -205.840000 0.001100 BFGS: 25 13:46:21 -205.840000 0.000364 BFGS: 26 13:46:21 -205.840000 0.000109 BFGS: 27 13:46:21 -205.840000 0.000049 BFGS: 28 13:46:21 -205.840000 0.000020 BFGS: 29 13:46:21 -205.840000 0.000009 BFGS: 30 13:46:21 -205.840000 0.000005 BFGS: 31 13:46:21 -205.840000 0.000004 BFGS: 32 13:46:21 -205.840000 0.000002 BFGS: 33 13:46:21 -205.840000 0.000001 BFGS: 34 13:46:21 -205.840000 0.000000 BFGS: 35 13:46:21 -205.840000 0.000000 BFGS: 36 13:46:21 -205.840000 0.000000 BFGS: 37 13:46:21 -205.840000 0.000000 Minimization converged after 37 steps. Maximum force component: 5.944047115624684e-09 eV/Angstrom Maximum stress component: 1.1740543538653208e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.38803710e-35 0.00000000e+00 1.71872501e-01] [0.00000000e+00 3.33962816e-35 6.71872501e-01] [5.66227321e-36 2.45339641e-36 2.96872501e-01] [4.32810107e-36 1.05387309e-35 7.96872501e-01] [1.83020339e-36 1.97677690e-35 4.21872501e-01] [7.93935679e-36 5.57101563e-36 9.21872501e-01] [3.33333333e-01 6.66666667e-01 4.68725013e-02] [6.66666667e-01 3.33333333e-01 5.46872501e-01] [3.33333333e-01 6.66666667e-01 6.09372501e-01] [6.66666667e-01 3.33333333e-01 1.09372501e-01] [3.33333333e-01 6.66666667e-01 2.34372501e-01] [6.66666667e-01 3.33333333e-01 7.34372501e-01] [3.33333333e-01 6.66666667e-01 8.59372501e-01] [6.66666667e-01 3.33333333e-01 3.59372501e-01] [3.33333333e-01 6.66666667e-01 4.84372501e-01] [6.66666667e-01 3.33333333e-01 9.84372501e-01] [0.00000000e+00 9.14282199e-36 1.24997501e-01] [5.23894499e-36 0.00000000e+00 6.24997501e-01] [0.00000000e+00 1.55865428e-36 2.49997501e-01] [8.49765452e-36 1.57407516e-36 7.49997501e-01] [1.63012854e-38 9.83780379e-37 3.74997501e-01] [5.08436765e-36 0.00000000e+00 8.74997501e-01] [3.33333333e-01 6.66666667e-01 9.99997501e-01] [6.66666667e-01 3.33333333e-01 4.99997501e-01] [3.33333333e-01 6.66666667e-01 5.62497501e-01] [6.66666667e-01 3.33333333e-01 6.24975013e-02] [3.33333333e-01 6.66666667e-01 1.87497501e-01] [6.66666667e-01 3.33333333e-01 6.87497501e-01] [3.33333333e-01 6.66666667e-01 8.12497501e-01] [6.66666667e-01 3.33333333e-01 3.12497501e-01] [3.33333333e-01 6.66666667e-01 4.37497501e-01] [6.66666667e-01 3.33333333e-01 9.37497501e-01]] cellpar = Cell([[3.082764488521712, -4.730409079194072e-19, 2.5052935798382827e-28], [-1.541382244260856, 2.669752360944344, 5.010587159462995e-28], [3.273557589103062e-27, 9.449946771960878e-27, 40.27306663464462]]) forces = [[-5.34779671e-38 -1.54377594e-37 -6.57914723e-10] [ 4.05312011e-31 -1.54377594e-37 -6.57914723e-10] [ 6.89030531e-30 -4.21212589e-30 2.72831879e-09] [-4.86374455e-30 2.80808499e-30 2.72831879e-09] [ 4.05312082e-30 -1.40404168e-30 2.13480353e-09] [-3.64780840e-30 7.02021589e-31 2.13480353e-09] [ 4.11361967e-39 1.18749971e-38 5.06079623e-11] [ 4.11361967e-39 1.18749971e-38 5.06079623e-11] [ 7.74569416e-38 2.23598930e-37 9.52916968e-10] [ 1.21593627e-30 -7.02020864e-31 9.52916968e-10] [ 4.83156168e-37 1.39475172e-36 5.94404712e-09] [-1.21593571e-30 7.02022483e-31 5.94404712e-09] [ 1.05498607e-37 3.04548245e-37 1.29790062e-09] [-8.10624023e-31 3.04548245e-37 1.29790062e-09] [-4.86374463e-30 2.80808477e-30 1.75945045e-09] [ 4.86374491e-30 -2.80808394e-30 1.75945045e-09] [-4.05312315e-31 7.02020363e-31 -3.09195924e-09] [-2.51326941e-37 -7.25518385e-37 -3.09195924e-09] [ 2.02656013e-30 -3.51010599e-30 -2.32502512e-09] [-1.62124845e-30 -5.45559736e-37 -2.32502512e-09] [-1.62124839e-30 -7.02021472e-31 -1.63688896e-09] [ 8.10623995e-31 -1.40404256e-30 -1.63688896e-09] [ 4.86374442e-30 -2.80808535e-30 -4.24870006e-09] [-4.86374512e-30 2.80808336e-30 -4.24870006e-09] [-1.21593605e-30 2.10606367e-30 1.74071946e-09] [ 2.02656046e-30 -7.02020680e-31 1.74071946e-09] [ 5.26905656e-30 -3.51010622e-30 -3.33890948e-09] [-2.02656059e-30 2.10606248e-30 -3.33890948e-09] [ 8.10624071e-31 1.40404201e-30 -7.09094450e-10] [-1.21593625e-30 -2.10606343e-30 -7.09094450e-10] [-3.24249656e-30 -1.40852094e-37 -6.00272776e-10] [ 6.07968047e-31 -1.75505286e-30 -6.00272776e-10]] stress = [ 1.20162099e-11 1.20162099e-11 -1.17405435e-10 1.05790346e-33 3.67236618e-34 1.25290858e-27] energy per atom = -6.432499999995335 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0