element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 16:51:44 -62.847575 3.0368 BFGS: 1 16:51:44 -63.292651 2.8536 BFGS: 2 16:51:44 -63.754062 2.6558 BFGS: 3 16:51:44 -64.165360 2.5101 BFGS: 4 16:51:44 -64.524647 2.3702 BFGS: 5 16:51:44 -64.838111 2.2335 BFGS: 6 16:51:44 -65.111595 2.0980 BFGS: 7 16:51:44 -65.350351 1.9628 BFGS: 8 16:51:44 -65.558946 1.8274 BFGS: 9 16:51:44 -65.741247 1.6915 BFGS: 10 16:51:44 -65.900459 1.5555 BFGS: 11 16:51:44 -66.039209 1.4195 BFGS: 12 16:51:44 -66.159626 1.2840 BFGS: 13 16:51:44 -66.263437 1.1491 BFGS: 14 16:51:45 -66.352049 1.0154 BFGS: 15 16:51:45 -66.426620 0.8830 BFGS: 16 16:51:45 -66.488123 0.7523 BFGS: 17 16:51:45 -66.537395 0.6233 BFGS: 18 16:51:45 -66.575181 0.4964 BFGS: 19 16:51:45 -66.602182 0.3715 BFGS: 20 16:51:45 -66.619120 0.2484 BFGS: 21 16:51:45 -66.626909 0.1265 BFGS: 22 16:51:45 -66.628401 0.1321 BFGS: 23 16:51:45 -66.630439 0.1505 BFGS: 24 16:51:45 -66.632426 0.1478 BFGS: 25 16:51:45 -66.633618 0.1263 BFGS: 26 16:51:45 -66.634464 0.1020 BFGS: 27 16:51:45 -66.635784 0.0685 BFGS: 28 16:51:45 -66.638018 0.0854 BFGS: 29 16:51:45 -66.640645 0.0804 BFGS: 30 16:51:45 -66.642197 0.0505 BFGS: 31 16:51:45 -66.642611 0.0604 BFGS: 32 16:51:45 -66.642709 0.0576 BFGS: 33 16:51:45 -66.642846 0.0502 BFGS: 34 16:51:45 -66.643097 0.0342 BFGS: 35 16:51:45 -66.643397 0.0217 BFGS: 36 16:51:45 -66.643608 0.0207 BFGS: 37 16:51:45 -66.643687 0.0125 BFGS: 38 16:51:45 -66.643709 0.0053 BFGS: 39 16:51:45 -66.643716 0.0019 BFGS: 40 16:51:45 -66.643717 0.0006 BFGS: 41 16:51:45 -66.643717 0.0001 BFGS: 42 16:51:45 -66.643717 0.0000 BFGS: 43 16:51:46 -66.643717 0.0000 BFGS: 44 16:51:46 -66.643717 0.0000 BFGS: 45 16:51:46 -66.643717 0.0000 Minimization converged after 45 steps. Maximum force component: 2.656278854859529e-09 eV/Angstrom Maximum stress component: 8.149431368738689e-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'] basis = [[1.94092388e-36 2.91194629e-01 0.00000000e+00] [6.17192043e-38 7.08805371e-01 0.00000000e+00] [1.74407987e-36 7.91194629e-01 5.00000000e-01] [9.40395481e-38 2.08805371e-01 5.00000000e-01] [5.00000000e-01 2.91194629e-01 5.00000000e-01] [5.00000000e-01 7.08805371e-01 5.00000000e-01] [5.00000000e-01 7.91194629e-01 0.00000000e+00] [5.00000000e-01 2.08805371e-01 0.00000000e+00] [2.24235754e-01 1.00000000e+00 0.00000000e+00] [7.75764246e-01 1.00000000e+00 0.00000000e+00] [2.24235754e-01 5.00000000e-01 5.00000000e-01] [7.75764246e-01 5.00000000e-01 5.00000000e-01] [7.24235754e-01 1.00000000e+00 5.00000000e-01] [2.75764246e-01 1.00000000e+00 5.00000000e-01] [7.24235754e-01 5.00000000e-01 0.00000000e+00] [2.75764246e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.63379799449008, 5.128721657890422e-54, 3.3328787465320956e-38], [-1.8044377885744696e-53, 9.951274659899411, 6.533787841979445e-17], [-1.2146901436924217e-37, 3.378625444429907e-17, 5.09804987648503]]) forces = [[-2.17006005e-33 -1.35990778e-09 -8.92885508e-27] [-2.46588409e-63 1.35990778e-09 8.92885508e-27] [-4.34012010e-33 -1.35990778e-09 -8.92885508e-27] [ 4.34012010e-33 1.35990778e-09 8.92885508e-27] [ 2.46588409e-63 -1.35990778e-09 -8.92885508e-27] [-2.46588409e-63 1.35990778e-09 8.92885508e-27] [-5.42515013e-34 -1.35990778e-09 -8.92885508e-27] [-2.46588409e-63 1.35990778e-09 8.92885508e-27] [-2.65627885e-09 4.16447739e-49 6.28383163e-32] [ 2.65627885e-09 -6.24671608e-49 -9.42574744e-32] [-2.65627885e-09 -4.16447739e-49 -6.28383163e-32] [ 2.65627885e-09 2.08223869e-49 3.14191581e-32] [-2.65627885e-09 -2.08223869e-49 -3.14191581e-32] [ 2.65627885e-09 4.16447739e-49 6.28383163e-32] [-2.65627885e-09 -2.08223869e-49 -3.14191581e-32] [ 2.65627885e-09 6.24671608e-49 9.42574744e-32]] stress = [ 1.34443807e-11 -8.14943137e-11 5.22470081e-11 -7.34497209e-26 -5.36444901e-35 -5.51615896e-51] energy per atom = -4.165232329585967 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0