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: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== 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 17:25:23 -17.029682 1.290526 BFGS: 1 17:25:23 -17.094153 1.057668 BFGS: 2 17:25:23 -17.206185 0.476338 BFGS: 3 17:25:23 -17.236104 0.062844 BFGS: 4 17:25:23 -17.236493 0.021165 BFGS: 5 17:25:23 -17.236507 0.022064 BFGS: 6 17:25:23 -17.236536 0.016375 BFGS: 7 17:25:23 -17.236549 0.006891 BFGS: 8 17:25:23 -17.236552 0.001200 BFGS: 9 17:25:23 -17.236552 0.000166 BFGS: 10 17:25:23 -17.236552 0.000013 BFGS: 11 17:25:23 -17.236552 0.000001 BFGS: 12 17:25:23 -17.236552 0.000000 Minimization converged after 12 steps. Maximum force component: 4.197389175093455e-32 eV/Angstrom Maximum stress component: 3.319132108819936e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[4.21866202e-34 2.72131672e-34 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.17491912e-34 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[4.953202415428601, 1.2864991557296667e-36, -1.398712499250665e-37], [1.855777887758902e-36, 4.9532024154286, -6.49177418201816e-20], [7.092211010224777e-55, -3.570342304513665e-20, 2.716362689530911]]) forces = [[ 1.14474250e-32 -1.42449227e-33 1.86697038e-53] [ 3.81580834e-33 9.33397751e-54 -1.07875225e-70] [-1.57260321e-68 -4.19738918e-32 5.50118901e-52] [-1.18597001e-69 -3.16543782e-33 4.14869125e-53]] stress = [-3.31913211e-10 -3.31913211e-10 -2.82333792e-10 8.22167250e-28 6.44902340e-65 4.14084699e-62] energy per atom = -4.3091381051941555 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0