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 11:47:12 -205.795224 0.393595 BFGS: 1 11:47:12 -205.799953 0.232935 BFGS: 2 11:47:12 -205.805344 0.193548 BFGS: 3 11:47:12 -205.807276 0.202374 BFGS: 4 11:47:12 -205.814071 0.202572 BFGS: 5 11:47:12 -205.820082 0.219840 BFGS: 6 11:47:13 -205.829541 0.202781 BFGS: 7 11:47:13 -205.836468 0.141569 BFGS: 8 11:47:13 -205.839268 0.064761 BFGS: 9 11:47:13 -205.839722 0.036798 BFGS: 10 11:47:13 -205.839822 0.026334 BFGS: 11 11:47:13 -205.839888 0.014642 BFGS: 12 11:47:13 -205.839931 0.012303 BFGS: 13 11:47:13 -205.839939 0.007933 BFGS: 14 11:47:13 -205.839942 0.006826 BFGS: 15 11:47:13 -205.839946 0.005660 BFGS: 16 11:47:13 -205.839956 0.009805 BFGS: 17 11:47:13 -205.839972 0.012666 BFGS: 18 11:47:13 -205.839989 0.010998 BFGS: 19 11:47:13 -205.839997 0.004334 BFGS: 20 11:47:13 -205.839998 0.001511 BFGS: 21 11:47:13 -205.839998 0.001671 BFGS: 22 11:47:13 -205.839999 0.001536 BFGS: 23 11:47:13 -205.839999 0.001636 BFGS: 24 11:47:13 -205.840000 0.001100 BFGS: 25 11:47:13 -205.840000 0.000364 BFGS: 26 11:47:13 -205.840000 0.000109 BFGS: 27 11:47:13 -205.840000 0.000049 BFGS: 28 11:47:13 -205.840000 0.000020 BFGS: 29 11:47:13 -205.840000 0.000009 BFGS: 30 11:47:13 -205.840000 0.000005 BFGS: 31 11:47:13 -205.840000 0.000004 BFGS: 32 11:47:13 -205.840000 0.000002 BFGS: 33 11:47:13 -205.840000 0.000001 BFGS: 34 11:47:13 -205.840000 0.000000 BFGS: 35 11:47:13 -205.840000 0.000000 BFGS: 36 11:47:13 -205.840000 0.000000 BFGS: 37 11:47:13 -205.840000 0.000000 Minimization converged after 37 steps. Maximum force component: 5.943982528400227e-09 eV/Angstrom Maximum stress component: 1.1740697885113042e-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 = [[6.44979655e-35 4.83519178e-36 1.71872501e-01] [9.32926418e-36 9.97917209e-35 6.71872501e-01] [1.35467768e-35 1.24639551e-36 2.96872501e-01] [0.00000000e+00 3.69076720e-35 7.96872501e-01] [0.00000000e+00 0.00000000e+00 4.21872501e-01] [0.00000000e+00 1.12895901e-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 0.00000000e+00 1.24997501e-01] [2.12600290e-36 0.00000000e+00 6.24997501e-01] [1.08066601e-35 0.00000000e+00 2.49997501e-01] [0.00000000e+00 1.09011622e-35 7.49997501e-01] [4.83771080e-36 0.00000000e+00 3.74997501e-01] [0.00000000e+00 3.67265983e-36 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([[3.082764488521714, 2.7142542812540254e-19, -8.547984949882563e-26], [-1.541382244260857, 2.6697523609443454, -1.7095969899776975e-25], [-1.1169278213513644e-24, -3.2242928915931833e-24, 40.27306663464462]]) forces = [[ 2.02674280e-31 3.51063221e-31 -6.57962934e-10] [-3.03965800e-31 5.26568493e-31 -6.57962934e-10] [-7.56761674e-35 -2.18458278e-34 2.72865558e-09] [-7.56761674e-35 -2.18458278e-34 2.72865558e-09] [-4.05371267e-31 7.01850184e-31 2.13467663e-09] [ 8.10564925e-31 -1.70903864e-34 2.13467663e-09] [-3.03985453e-31 5.26511759e-31 5.06717446e-11] [ 1.62124685e-30 -4.05681910e-36 5.06717446e-11] [-8.10650554e-31 -7.62847993e-35 9.52836143e-10] [ 2.02629606e-31 -3.51086829e-31 9.52836143e-10] [-1.21610104e-30 7.01545208e-31 5.94398253e-09] [ 1.31709936e-30 -8.78002240e-31 5.94398253e-09] [-1.44554347e-30 -3.04495850e-31 1.29768313e-09] [ 9.11916155e-31 -1.57965134e-30 1.29768313e-09] [ 1.62119945e-30 -1.40902870e-34 1.75994888e-09] [-2.02704842e-31 3.50869641e-31 1.75994888e-09] [ 5.07497572e-32 -8.75050994e-32 -3.09185932e-09] [ 4.05397813e-31 -7.01773551e-31 -3.09185932e-09] [ 2.43193687e-30 -1.40385602e-30 -2.32522701e-09] [-1.82383980e-30 3.51196704e-31 -2.32522701e-09] [ 8.10669514e-31 -1.40391116e-30 -1.63648550e-09] [-1.51987485e-30 -1.75374254e-31 -1.63648550e-09] [-2.02538193e-31 3.51350715e-31 -4.24890845e-09] [-1.01210177e-31 1.75845443e-31 -4.24890845e-09] [ 2.02607754e-31 -3.51149911e-31 1.74076409e-09] [-4.82781174e-35 -1.39366921e-34 1.74076409e-09] [ 2.02748631e-31 -3.50743233e-31 -3.33885369e-09] [ 9.25993199e-35 2.67311211e-34 -3.33885369e-09] [-4.05292394e-31 7.02077870e-31 -7.09239389e-10] [-1.01308346e-31 1.75562054e-31 -7.09239389e-10] [-8.10607469e-31 4.80910929e-35 -6.00682337e-10] [ 4.05328723e-31 -7.01972997e-31 -6.00682337e-10]] stress = [ 1.20190992e-11 1.20190992e-11 -1.17406979e-10 -3.60768123e-31 -1.24972491e-31 2.59141347e-27] energy per atom = -6.432499999995336 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0