element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 16:16:30 -69.325381 0.7555 BFGS: 1 16:16:30 -69.379319 0.4958 BFGS: 2 16:16:30 -69.435649 0.3923 BFGS: 3 16:16:30 -69.449245 0.3578 BFGS: 4 16:16:30 -69.469913 0.2645 BFGS: 5 16:16:30 -69.479297 0.2123 BFGS: 6 16:16:30 -69.493642 0.2140 BFGS: 7 16:16:30 -69.503610 0.1655 BFGS: 8 16:16:30 -69.509785 0.1092 BFGS: 9 16:16:30 -69.512421 0.1007 BFGS: 10 16:16:30 -69.513995 0.0977 BFGS: 11 16:16:30 -69.515175 0.0698 BFGS: 12 16:16:30 -69.515881 0.0528 BFGS: 13 16:16:30 -69.516231 0.0520 BFGS: 14 16:16:30 -69.516460 0.0502 BFGS: 15 16:16:30 -69.516708 0.0474 BFGS: 16 16:16:30 -69.517076 0.0466 BFGS: 17 16:16:30 -69.517694 0.0640 BFGS: 18 16:16:30 -69.518654 0.0698 BFGS: 19 16:16:30 -69.519805 0.0688 BFGS: 20 16:16:30 -69.520797 0.0516 BFGS: 21 16:16:30 -69.521457 0.0481 BFGS: 22 16:16:30 -69.521842 0.0386 BFGS: 23 16:16:30 -69.522064 0.0215 BFGS: 24 16:16:30 -69.522140 0.0078 BFGS: 25 16:16:30 -69.522151 0.0049 BFGS: 26 16:16:30 -69.522152 0.0043 BFGS: 27 16:16:30 -69.522153 0.0039 BFGS: 28 16:16:30 -69.522155 0.0031 BFGS: 29 16:16:30 -69.522159 0.0040 BFGS: 30 16:16:30 -69.522163 0.0042 BFGS: 31 16:16:30 -69.522165 0.0024 BFGS: 32 16:16:30 -69.522166 0.0006 BFGS: 33 16:16:30 -69.522166 0.0003 BFGS: 34 16:16:30 -69.522166 0.0003 BFGS: 35 16:16:30 -69.522166 0.0003 BFGS: 36 16:16:30 -69.522166 0.0002 BFGS: 37 16:16:30 -69.522166 0.0003 BFGS: 38 16:16:30 -69.522166 0.0003 BFGS: 39 16:16:30 -69.522166 0.0002 BFGS: 40 16:16:30 -69.522166 0.0001 BFGS: 41 16:16:30 -69.522166 0.0000 BFGS: 42 16:16:30 -69.522166 0.0000 BFGS: 43 16:16:30 -69.522166 0.0000 BFGS: 44 16:16:30 -69.522166 0.0000 BFGS: 45 16:16:30 -69.522166 0.0000 BFGS: 46 16:16:30 -69.522166 0.0000 BFGS: 47 16:16:30 -69.522166 0.0000 BFGS: 48 16:16:30 -69.522166 0.0000 Minimization converged after 48 steps. Maximum force component: 4.103529120669248e-09 eV/Angstrom Maximum stress component: 5.3333332582029045e-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 = [[9.43492515e-01 0.00000000e+00 8.73412238e-01] [5.65074855e-02 4.93162313e-35 1.26587762e-01] [4.43492515e-01 5.00000000e-01 8.73412238e-01] [5.56507485e-01 5.00000000e-01 1.26587762e-01] [4.41811049e-01 0.00000000e+00 6.54746491e-01] [5.58188951e-01 0.00000000e+00 3.45253509e-01] [9.41811049e-01 5.00000000e-01 6.54746491e-01] [5.81889509e-02 5.00000000e-01 3.45253509e-01] [7.87572671e-01 0.00000000e+00 6.09742173e-02] [2.12427329e-01 0.00000000e+00 9.39025783e-01] [2.87572671e-01 5.00000000e-01 6.09742173e-02] [7.12427329e-01 5.00000000e-01 9.39025783e-01] [2.74962354e-01 0.00000000e+00 5.81886645e-01] [7.25037646e-01 0.00000000e+00 4.18113355e-01] [7.74962354e-01 5.00000000e-01 5.81886645e-01] [2.25037646e-01 5.00000000e-01 4.18113355e-01]] cellpar = Cell([[14.04856749028423, -8.217807793448943e-19, -0.13857260105333946], [-2.413766302337206e-19, 3.9052658588443907, 1.412803696530985e-18], [0.7032641572070444, 2.264311319043584e-18, 6.365885146228944]]) forces = [[-4.10352912e-09 6.00565072e-29 -4.57038324e-10] [ 4.10352912e-09 -6.00565072e-29 4.57038324e-10] [-4.10352912e-09 6.00565072e-29 -4.57038324e-10] [ 4.10352912e-09 -6.00565072e-29 4.57038324e-10] [ 2.20621435e-09 -5.99367812e-28 -1.32182325e-09] [-2.20621435e-09 5.99367812e-28 1.32182325e-09] [ 2.20621435e-09 -5.99367812e-28 -1.32182325e-09] [-2.20621435e-09 5.99367812e-28 1.32182325e-09] [ 3.27505591e-09 9.69902716e-29 7.65364626e-10] [-3.27505591e-09 -9.69902716e-29 -7.65364626e-10] [ 3.27505591e-09 9.69902716e-29 7.65364626e-10] [-3.27505591e-09 -9.69902716e-29 -7.65364626e-10] [-1.11313863e-09 -1.31165104e-28 -5.31582852e-10] [ 1.11313863e-09 1.31165104e-28 5.31582852e-10] [-1.11313863e-09 -1.31165104e-28 -5.31582852e-10] [ 1.11313863e-09 1.31165104e-28 5.31582852e-10]] stress = [-4.64679818e-11 1.35885699e-11 4.12157269e-11 -3.28910482e-30 -5.33333326e-11 -2.94172035e-30] energy per atom = -4.34513538971144 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0