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 15:25:10 -69.325381 0.755543 BFGS: 1 15:25:10 -69.379319 0.495755 BFGS: 2 15:25:10 -69.435649 0.392321 BFGS: 3 15:25:10 -69.449245 0.357821 BFGS: 4 15:25:10 -69.469913 0.264512 BFGS: 5 15:25:10 -69.479297 0.212261 BFGS: 6 15:25:10 -69.493642 0.214049 BFGS: 7 15:25:10 -69.503610 0.165481 BFGS: 8 15:25:10 -69.509785 0.109173 BFGS: 9 15:25:10 -69.512421 0.100695 BFGS: 10 15:25:10 -69.513995 0.097660 BFGS: 11 15:25:10 -69.515175 0.069819 BFGS: 12 15:25:10 -69.515881 0.052763 BFGS: 13 15:25:10 -69.516231 0.051959 BFGS: 14 15:25:10 -69.516460 0.050159 BFGS: 15 15:25:10 -69.516708 0.047438 BFGS: 16 15:25:10 -69.517076 0.046555 BFGS: 17 15:25:10 -69.517694 0.064046 BFGS: 18 15:25:10 -69.518654 0.069824 BFGS: 19 15:25:10 -69.519805 0.068848 BFGS: 20 15:25:10 -69.520797 0.051581 BFGS: 21 15:25:10 -69.521457 0.048128 BFGS: 22 15:25:10 -69.521842 0.038638 BFGS: 23 15:25:10 -69.522064 0.021532 BFGS: 24 15:25:10 -69.522140 0.007815 BFGS: 25 15:25:10 -69.522151 0.004887 BFGS: 26 15:25:10 -69.522152 0.004286 BFGS: 27 15:25:10 -69.522153 0.003887 BFGS: 28 15:25:10 -69.522155 0.003131 BFGS: 29 15:25:10 -69.522159 0.004010 BFGS: 30 15:25:10 -69.522163 0.004250 BFGS: 31 15:25:10 -69.522165 0.002446 BFGS: 32 15:25:10 -69.522166 0.000605 BFGS: 33 15:25:10 -69.522166 0.000344 BFGS: 34 15:25:10 -69.522166 0.000306 BFGS: 35 15:25:10 -69.522166 0.000279 BFGS: 36 15:25:10 -69.522166 0.000235 BFGS: 37 15:25:10 -69.522166 0.000281 BFGS: 38 15:25:10 -69.522166 0.000323 BFGS: 39 15:25:10 -69.522166 0.000213 BFGS: 40 15:25:10 -69.522166 0.000062 BFGS: 41 15:25:10 -69.522166 0.000007 BFGS: 42 15:25:10 -69.522166 0.000002 BFGS: 43 15:25:10 -69.522166 0.000001 BFGS: 44 15:25:10 -69.522166 0.000000 BFGS: 45 15:25:10 -69.522166 0.000000 BFGS: 46 15:25:10 -69.522166 0.000000 BFGS: 47 15:25:10 -69.522166 0.000000 BFGS: 48 15:25:10 -69.522166 0.000000 Minimization converged after 48 steps. Maximum force component: 4.103490755524852e-09 eV/Angstrom Maximum stress component: 5.3333032826096157e-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 0.00000000e+00 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 4.43846082e-34 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 2.46581157e-35 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 1.72606810e-34 4.18113355e-01] [7.74962354e-01 5.00000000e-01 5.81886645e-01] [2.25037646e-01 5.00000000e-01 4.18113355e-01]] cellpar = Cell([[14.04856749028424, -1.589609198111926e-19, -0.13857260105335595], [-4.904250685231887e-20, 3.9052658588443907, 4.473978970352628e-19], [0.7032641572070536, 7.367083932670231e-19, 6.365885146228943]]) forces = [[-4.10349076e-09 -1.17022946e-29 -4.57029810e-10] [ 4.10349076e-09 1.17022946e-29 4.57029810e-10] [-4.10349076e-09 -1.17022946e-29 -4.57029810e-10] [ 4.10349076e-09 1.17022946e-29 4.57029810e-10] [ 2.20624233e-09 -1.76879037e-28 -1.32184631e-09] [-2.20624233e-09 1.76879037e-28 1.32184631e-09] [ 2.20624233e-09 -1.76879037e-28 -1.32184631e-09] [-2.20624233e-09 1.76879037e-28 1.32184631e-09] [ 3.27504164e-09 5.61491603e-29 7.65353864e-10] [-3.27504164e-09 -5.61491603e-29 -7.65353864e-10] [ 3.27504164e-09 5.61491603e-29 7.65353864e-10] [-3.27504164e-09 -5.61491603e-29 -7.65353864e-10] [-1.11312353e-09 -5.08041452e-29 -5.31588657e-10] [ 1.11312353e-09 5.08041452e-29 5.31588657e-10] [-1.11312353e-09 -5.08041452e-29 -5.31588657e-10] [ 1.11312353e-09 5.08041452e-29 5.31588657e-10]] stress = [-4.64672502e-11 1.35888838e-11 4.12159302e-11 -6.68271125e-31 -5.33330328e-11 -5.97685015e-31] energy per atom = -4.345135389711438 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0