element(s): ['Si'] AFLOW prototype label: A_tI4_141_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8146', '0.54949529'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 141 cell = [[4.8146, 0, 0], [0, 4.8146, 0], [0, 0, 2.6456]] ========================================= Step Time Energy fmax BFGS: 0 17:24:55 -17.029682 1.290526 BFGS: 1 17:24:55 -17.094153 1.057668 BFGS: 2 17:24:55 -17.206185 0.476338 BFGS: 3 17:24:55 -17.236104 0.062844 BFGS: 4 17:24:55 -17.236493 0.021165 BFGS: 5 17:24:55 -17.236507 0.022064 BFGS: 6 17:24:55 -17.236536 0.016375 BFGS: 7 17:24:55 -17.236549 0.006891 BFGS: 8 17:24:55 -17.236552 0.001200 BFGS: 9 17:24:55 -17.236552 0.000166 BFGS: 10 17:24:55 -17.236552 0.000013 BFGS: 11 17:24:55 -17.236552 0.000001 BFGS: 12 17:24:55 -17.236552 0.000000 Minimization converged after 12 steps. Maximum force component: 7.6316166819881e-32 eV/Angstrom Maximum stress component: 3.319146773271017e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 5.04823322e-33 1.04208010e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.70951928e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.51641830e-33 7.50000000e-01]] cellpar = Cell([[4.953202415428601, -3.7137943137497787e-38, -2.2866160609804166e-36], [-1.4679889479831262e-36, 4.953202415428599, -6.864615297820011e-19], [-6.211123072720822e-54, -3.775487797537565e-19, 2.7163626895308974]]) forces = [[-4.76976043e-33 -3.05264667e-32 -1.67408776e-32] [ 2.28948500e-32 7.63161668e-32 -8.37043879e-33] [-3.81580834e-32 2.86100307e-70 1.76154494e-68] [ 2.76646105e-32 -5.81706000e-52 4.18521939e-33]] stress = [-3.31914677e-10 -3.31914677e-10 -2.82333438e-10 -8.13500718e-26 -5.72567436e-35 -2.87068583e-51] energy per atom = -4.309138105194158 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0