element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 04:43:20 -246.052008 0.3695 BFGS: 1 04:43:21 -246.083759 0.3554 BFGS: 2 04:43:21 -246.150423 0.2890 BFGS: 3 04:43:22 -246.156208 0.2769 BFGS: 4 04:43:23 -246.181977 0.2107 BFGS: 5 04:43:24 -246.195294 0.1754 BFGS: 6 04:43:24 -246.216875 0.1469 BFGS: 7 04:43:25 -246.237341 0.1575 BFGS: 8 04:43:26 -246.255581 0.1337 BFGS: 9 04:43:26 -246.265651 0.0567 BFGS: 10 04:43:27 -246.266886 0.0215 BFGS: 11 04:43:28 -246.267282 0.0138 BFGS: 12 04:43:28 -246.267356 0.0072 BFGS: 13 04:43:29 -246.267388 0.0017 BFGS: 14 04:43:30 -246.267391 0.0003 BFGS: 15 04:43:30 -246.267391 0.0000 BFGS: 16 04:43:31 -246.267391 0.0000 BFGS: 17 04:43:32 -246.267391 0.0000 BFGS: 18 04:43:33 -246.267391 0.0000 Minimization converged after 18 steps. Maximum force component: 7.723529823946286e-09 eV/Angstrom Maximum stress component: 7.961886130542888e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.83035516e-01 6.83035516e-01 6.83035516e-01] [3.16964484e-01 3.16964484e-01 6.83035516e-01] [3.16964484e-01 6.83035516e-01 3.16964484e-01] [6.83035516e-01 3.16964484e-01 3.16964484e-01] [1.83035516e-01 1.83035516e-01 8.16964484e-01] [8.16964484e-01 8.16964484e-01 8.16964484e-01] [1.83035516e-01 8.16964484e-01 1.83035516e-01] [8.16964484e-01 1.83035516e-01 1.83035516e-01] [3.16964484e-01 3.16964484e-01 3.16964484e-01] [6.83035516e-01 6.83035516e-01 3.16964484e-01] [6.83035516e-01 3.16964484e-01 6.83035516e-01] [3.16964484e-01 6.83035516e-01 6.83035516e-01] [8.16964484e-01 8.16964484e-01 1.83035516e-01] [1.83035516e-01 1.83035516e-01 1.83035516e-01] [8.16964484e-01 1.83035516e-01 8.16964484e-01] [1.83035516e-01 8.16964484e-01 8.16964484e-01] [0.00000000e+00 3.08984011e-01 1.17062165e-01] [6.37167712e-37 6.91015989e-01 1.17062165e-01] [0.00000000e+00 3.08984011e-01 8.82937835e-01] [5.68233608e-37 6.91015989e-01 8.82937835e-01] [1.17062165e-01 0.00000000e+00 3.08984011e-01] [1.17062165e-01 3.74190147e-35 6.91015989e-01] [8.82937835e-01 0.00000000e+00 3.08984011e-01] [8.82937835e-01 2.80642610e-35 6.91015989e-01] [3.08984011e-01 1.17062165e-01 5.84672105e-36] [6.91015989e-01 1.17062165e-01 4.67737684e-36] [3.08984011e-01 8.82937835e-01 0.00000000e+00] [6.91015989e-01 8.82937835e-01 0.00000000e+00] [8.08984011e-01 5.00000000e-01 3.82937835e-01] [1.91015989e-01 5.00000000e-01 3.82937835e-01] [8.08984011e-01 5.00000000e-01 6.17062165e-01] [1.91015989e-01 5.00000000e-01 6.17062165e-01] [5.00000000e-01 6.17062165e-01 1.91015989e-01] [5.00000000e-01 6.17062165e-01 8.08984011e-01] [5.00000000e-01 3.82937835e-01 1.91015989e-01] [5.00000000e-01 3.82937835e-01 8.08984011e-01] [6.17062165e-01 8.08984011e-01 5.00000000e-01] [6.17062165e-01 1.91015989e-01 5.00000000e-01] [3.82937835e-01 8.08984011e-01 5.00000000e-01] [3.82937835e-01 1.91015989e-01 5.00000000e-01]] cellpar = Cell([[10.293857060513218, -7.446092510794952e-32, -4.848712816117253e-34], [-2.7940531117079547e-32, 10.293857060513218, -6.35034366676913e-19], [2.2086808610696705e-33, -6.350343666769042e-19, 10.293857060513218]]) forces = [[-4.22938615e-32 8.45877229e-32 -1.69175446e-31] [ 1.69175446e-31 -8.45877229e-32 4.22938615e-32] [-8.45877229e-32 -8.45877229e-32 8.45877229e-32] [ 4.22938615e-32 -8.45877229e-32 -8.45877229e-32] [-1.26881584e-31 -1.69175446e-31 -2.96057030e-31] [-8.45877229e-32 4.22938615e-32 4.22938615e-32] [-2.30416679e-09 -2.30416679e-09 -2.30416679e-09] [ 2.30416679e-09 2.30416679e-09 -2.30416679e-09] [ 2.30416679e-09 -2.30416679e-09 2.30416679e-09] [-2.30416679e-09 2.30416679e-09 2.30416679e-09] [-2.30416679e-09 -2.30416679e-09 2.30416679e-09] [ 2.30416679e-09 2.30416679e-09 2.30416679e-09] [-2.30416679e-09 2.30416679e-09 -2.30416679e-09] [ 2.30416679e-09 -2.30416679e-09 -2.30416679e-09] [ 2.30416679e-09 2.30416679e-09 2.30416679e-09] [-2.30416679e-09 -2.30416679e-09 2.30416679e-09] [-2.30416679e-09 2.30416679e-09 -2.30416679e-09] [ 2.30416679e-09 -2.30416679e-09 -2.30416679e-09] [ 2.30416679e-09 2.30416679e-09 -2.30416679e-09] [-2.30416679e-09 -2.30416679e-09 -2.30416679e-09] [ 2.30416679e-09 -2.30416679e-09 2.30416679e-09] [-2.30416679e-09 2.30416679e-09 2.30416679e-09] [ 2.03500142e-41 -7.72352982e-09 -2.86115947e-09] [-2.15778121e-41 7.72352982e-09 -2.86115947e-09] [ 1.69175446e-31 -7.72352982e-09 2.86115947e-09] [ 8.45877229e-32 7.72352982e-09 2.86115947e-09] [-2.86115947e-09 4.76427006e-28 -7.72352982e-09] [-2.86115947e-09 -4.76469300e-28 7.72352982e-09] [ 2.86115947e-09 4.76638476e-28 -7.72352982e-09] [ 2.86115947e-09 -4.76427006e-28 7.72352982e-09] [-7.72352982e-09 -2.86115947e-09 1.76548979e-28] [ 7.72352982e-09 -2.86115947e-09 1.76548979e-28] [-7.72352982e-09 2.86115947e-09 -1.76379804e-28] [ 7.72352982e-09 2.86115947e-09 -1.76464392e-28] [-7.72352982e-09 -1.76506686e-28 2.86115947e-09] [ 7.72352982e-09 -1.76506686e-28 2.86115947e-09] [-7.72352982e-09 1.76506686e-28 -2.86115947e-09] [ 7.72352982e-09 1.76506686e-28 -2.86115947e-09] [ 9.42320523e-42 -2.86115947e-09 7.72352982e-09] [-8.45877229e-32 -2.86115947e-09 -7.72352982e-09] [-6.10883776e-42 2.86115947e-09 7.72352982e-09] [-9.42320523e-42 2.86115947e-09 -7.72352982e-09] [-2.86115947e-09 -7.72352982e-09 4.76384713e-28] [-2.86115947e-09 7.72352982e-09 -4.76469300e-28] [ 2.86115947e-09 -7.72352982e-09 4.76469300e-28] [ 2.86115947e-09 7.72352982e-09 -4.76469300e-28]] stress = [ 7.96188613e-11 7.96188613e-11 7.96188613e-11 -5.10137374e-29 -5.81613123e-35 2.78704694e-52] energy per atom = -2.192681806922844 ===============================================