element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 16:30:27 -353.163687 0.743810 BFGS: 1 16:30:28 -353.320989 0.530283 BFGS: 2 16:30:28 -353.536923 0.537102 BFGS: 3 16:30:28 -353.602916 0.533862 BFGS: 4 16:30:28 -353.786961 0.516920 BFGS: 5 16:30:28 -353.935314 0.552339 BFGS: 6 16:30:28 -354.052025 0.509452 BFGS: 7 16:30:28 -354.140038 0.459581 BFGS: 8 16:30:28 -354.204230 0.436909 BFGS: 9 16:30:28 -354.251271 0.413333 BFGS: 10 16:30:29 -354.291486 0.393090 BFGS: 11 16:30:29 -354.333817 0.371763 BFGS: 12 16:30:29 -354.382015 0.347843 BFGS: 13 16:30:29 -354.431134 0.314290 BFGS: 14 16:30:29 -354.481020 0.288601 BFGS: 15 16:30:29 -354.526740 0.267186 BFGS: 16 16:30:29 -354.570567 0.266729 BFGS: 17 16:30:29 -354.611359 0.254710 BFGS: 18 16:30:29 -354.648357 0.235106 BFGS: 19 16:30:29 -354.680844 0.208543 BFGS: 20 16:30:29 -354.709404 0.173724 BFGS: 21 16:30:29 -354.731308 0.135453 BFGS: 22 16:30:30 -354.747025 0.088369 BFGS: 23 16:30:30 -354.754719 0.042677 BFGS: 24 16:30:30 -354.755307 0.025623 BFGS: 25 16:30:31 -354.755561 0.008848 BFGS: 26 16:30:32 -354.755627 0.001063 BFGS: 27 16:30:32 -354.755631 0.000299 BFGS: 28 16:30:33 -354.755631 0.000106 BFGS: 29 16:30:33 -354.755631 0.000047 BFGS: 30 16:30:34 -354.755631 0.000026 BFGS: 31 16:30:34 -354.755631 0.000010 BFGS: 32 16:30:35 -354.755631 0.000002 BFGS: 33 16:30:35 -354.755631 0.000001 BFGS: 34 16:30:35 -354.755631 0.000001 BFGS: 35 16:30:36 -354.755631 0.000000 BFGS: 36 16:30:36 -354.755631 0.000000 BFGS: 37 16:30:37 -354.755631 0.000000 BFGS: 38 16:30:37 -354.755631 0.000000 BFGS: 39 16:30:38 -354.755631 0.000000 BFGS: 40 16:30:38 -354.755631 0.000000 BFGS: 41 16:30:39 -354.755631 0.000000 Minimization converged after 41 steps. Maximum force component: 5.8081356745130715e-09 eV/Angstrom Maximum stress component: 4.0685743044553553e-13 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', '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 = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.10733911 0.10733911 0.10733911] [0.89266089 0.89266089 0.10733911] [0.89266089 0.10733911 0.89266089] [0.10733911 0.89266089 0.89266089] [0.60733911 0.60733911 0.60733911] [0.39266089 0.39266089 0.60733911] [0.39266089 0.60733911 0.39266089] [0.60733911 0.39266089 0.39266089] [0.06722965 0.06722965 0.28993062] [0.93277035 0.93277035 0.28993062] [0.93277035 0.06722965 0.71006938] [0.06722965 0.93277035 0.71006938] [0.28993062 0.06722965 0.06722965] [0.28993062 0.93277035 0.93277035] [0.71006938 0.93277035 0.06722965] [0.71006938 0.06722965 0.93277035] [0.06722965 0.28993062 0.06722965] [0.93277035 0.28993062 0.93277035] [0.06722965 0.71006938 0.93277035] [0.93277035 0.71006938 0.06722965] [0.56722965 0.56722965 0.78993062] [0.43277035 0.43277035 0.78993062] [0.43277035 0.56722965 0.21006938] [0.56722965 0.43277035 0.21006938] [0.78993062 0.56722965 0.56722965] [0.78993062 0.43277035 0.43277035] [0.21006938 0.43277035 0.56722965] [0.21006938 0.56722965 0.43277035] [0.56722965 0.78993062 0.56722965] [0.43277035 0.78993062 0.43277035] [0.56722965 0.21006938 0.43277035] [0.43277035 0.21006938 0.56722965] [0.51673172 0.86645761 0.73452733] [0.48326828 0.13354239 0.73452733] [0.48326828 0.86645761 0.26547267] [0.51673172 0.13354239 0.26547267] [0.73452733 0.51673172 0.86645761] [0.73452733 0.48326828 0.13354239] [0.26547267 0.48326828 0.86645761] [0.26547267 0.51673172 0.13354239] [0.86645761 0.73452733 0.51673172] [0.13354239 0.73452733 0.48326828] [0.86645761 0.26547267 0.48326828] [0.13354239 0.26547267 0.51673172] [0.86645761 0.51673172 0.73452733] [0.13354239 0.48326828 0.73452733] [0.86645761 0.48326828 0.26547267] [0.13354239 0.51673172 0.26547267] [0.51673172 0.73452733 0.86645761] [0.48326828 0.73452733 0.13354239] [0.48326828 0.26547267 0.86645761] [0.51673172 0.26547267 0.13354239] [0.73452733 0.86645761 0.51673172] [0.73452733 0.13354239 0.48326828] [0.26547267 0.86645761 0.48326828] [0.26547267 0.13354239 0.51673172] [0.01673172 0.36645761 0.23452733] [0.98326828 0.63354239 0.23452733] [0.98326828 0.36645761 0.76547267] [0.01673172 0.63354239 0.76547267] [0.23452733 0.01673172 0.36645761] [0.23452733 0.98326828 0.63354239] [0.76547267 0.98326828 0.36645761] [0.76547267 0.01673172 0.63354239] [0.36645761 0.23452733 0.01673172] [0.63354239 0.23452733 0.98326828] [0.36645761 0.76547267 0.98326828] [0.63354239 0.76547267 0.01673172] [0.36645761 0.01673172 0.23452733] [0.63354239 0.98326828 0.23452733] [0.36645761 0.98326828 0.76547267] [0.63354239 0.01673172 0.76547267] [0.01673172 0.23452733 0.36645761] [0.98326828 0.23452733 0.63354239] [0.98326828 0.76547267 0.36645761] [0.01673172 0.76547267 0.63354239] [0.23452733 0.36645761 0.01673172] [0.23452733 0.63354239 0.98326828] [0.76547267 0.36645761 0.98326828] [0.76547267 0.63354239 0.01673172]] cellpar = Cell([[12.325176838413824, -8.157457789489211e-33, -6.1323709097195664e-34], [-6.007916183214615e-33, 12.325176838413824, -5.958865298705383e-19], [6.870061222270211e-34, -5.95886529870346e-19, 12.325176838413824]]) forces = [[ 4.05118757e-31 4.05118757e-31 4.05118757e-31] [ 4.05118757e-31 4.05118757e-31 4.05118757e-31] [-2.89445454e-09 -2.89445454e-09 -2.89445454e-09] [ 2.89445454e-09 2.89445454e-09 -2.89445454e-09] [ 2.89445454e-09 -2.89445454e-09 2.89445454e-09] [-2.89445454e-09 2.89445454e-09 2.89445454e-09] [-2.89445454e-09 -2.89445454e-09 -2.89445454e-09] [ 2.89445454e-09 2.89445454e-09 -2.89445454e-09] [ 2.89445454e-09 -2.89445454e-09 2.89445454e-09] [-2.89445454e-09 2.89445454e-09 2.89445454e-09] [ 3.03269041e-09 3.03269041e-09 4.19768990e-09] [-3.03269041e-09 -3.03269041e-09 4.19768990e-09] [-3.03269041e-09 3.03269041e-09 -4.19768990e-09] [ 3.03269041e-09 -3.03269041e-09 -4.19768990e-09] [ 4.19768990e-09 3.03269041e-09 3.03269041e-09] [ 4.19768990e-09 -3.03269041e-09 -3.03269041e-09] [-4.19768990e-09 -3.03269041e-09 3.03269041e-09] [-4.19768990e-09 3.03269041e-09 -3.03269041e-09] [ 3.03269041e-09 4.19768990e-09 3.03269041e-09] [-3.03269041e-09 4.19768990e-09 -3.03269041e-09] [ 3.03269041e-09 -4.19768990e-09 -3.03269041e-09] [-3.03269041e-09 -4.19768990e-09 3.03269041e-09] [ 3.03269041e-09 3.03269041e-09 4.19768990e-09] [-3.03269041e-09 -3.03269041e-09 4.19768990e-09] [-3.03269041e-09 3.03269041e-09 -4.19768990e-09] [ 3.03269041e-09 -3.03269041e-09 -4.19768990e-09] [ 4.19768990e-09 3.03269041e-09 3.03269041e-09] [ 4.19768990e-09 -3.03269041e-09 -3.03269041e-09] [-4.19768990e-09 -3.03269041e-09 3.03269041e-09] [-4.19768990e-09 3.03269041e-09 -3.03269041e-09] [ 3.03269041e-09 4.19768990e-09 3.03269041e-09] [-3.03269041e-09 4.19768990e-09 -3.03269041e-09] [ 3.03269041e-09 -4.19768990e-09 -3.03269041e-09] [-3.03269041e-09 -4.19768990e-09 3.03269041e-09] [ 1.93554856e-09 -5.80813567e-09 -3.83896279e-09] [-1.93554856e-09 5.80813567e-09 -3.83896279e-09] [-1.93554856e-09 -5.80813567e-09 3.83896279e-09] [ 1.93554856e-09 5.80813567e-09 3.83896279e-09] [-3.83896279e-09 1.93554856e-09 -5.80813567e-09] [-3.83896279e-09 -1.93554856e-09 5.80813567e-09] [ 3.83896279e-09 -1.93554856e-09 -5.80813567e-09] [ 3.83896279e-09 1.93554856e-09 5.80813567e-09] [-5.80813567e-09 -3.83896279e-09 1.93554856e-09] [ 5.80813567e-09 -3.83896279e-09 -1.93554856e-09] [-5.80813567e-09 3.83896279e-09 -1.93554856e-09] [ 5.80813567e-09 3.83896279e-09 1.93554856e-09] [-5.80813567e-09 1.93554856e-09 -3.83896279e-09] [ 5.80813567e-09 -1.93554856e-09 -3.83896279e-09] [-5.80813567e-09 -1.93554856e-09 3.83896279e-09] [ 5.80813567e-09 1.93554856e-09 3.83896279e-09] [ 1.93554856e-09 -3.83896279e-09 -5.80813567e-09] [-1.93554856e-09 -3.83896279e-09 5.80813567e-09] [-1.93554856e-09 3.83896279e-09 -5.80813567e-09] [ 1.93554856e-09 3.83896279e-09 5.80813567e-09] [-3.83896279e-09 -5.80813567e-09 1.93554856e-09] [-3.83896279e-09 5.80813567e-09 -1.93554856e-09] [ 3.83896279e-09 -5.80813567e-09 -1.93554856e-09] [ 3.83896279e-09 5.80813567e-09 1.93554856e-09] [ 1.93554856e-09 -5.80813567e-09 -3.83896279e-09] [-1.93554856e-09 5.80813567e-09 -3.83896279e-09] [-1.93554856e-09 -5.80813567e-09 3.83896279e-09] [ 1.93554856e-09 5.80813567e-09 3.83896279e-09] [-3.83896279e-09 1.93554856e-09 -5.80813567e-09] [-3.83896279e-09 -1.93554856e-09 5.80813567e-09] [ 3.83896279e-09 -1.93554856e-09 -5.80813567e-09] [ 3.83896279e-09 1.93554856e-09 5.80813567e-09] [-5.80813567e-09 -3.83896279e-09 1.93554856e-09] [ 5.80813567e-09 -3.83896279e-09 -1.93554856e-09] [-5.80813567e-09 3.83896279e-09 -1.93554856e-09] [ 5.80813567e-09 3.83896279e-09 1.93554856e-09] [-5.80813567e-09 1.93554856e-09 -3.83896279e-09] [ 5.80813567e-09 -1.93554856e-09 -3.83896279e-09] [-5.80813567e-09 -1.93554856e-09 3.83896279e-09] [ 5.80813567e-09 1.93554856e-09 3.83896279e-09] [ 1.93554856e-09 -3.83896279e-09 -5.80813567e-09] [-1.93554856e-09 -3.83896279e-09 5.80813567e-09] [-1.93554856e-09 3.83896279e-09 -5.80813567e-09] [ 1.93554856e-09 3.83896279e-09 5.80813567e-09] [-3.83896279e-09 -5.80813567e-09 1.93554856e-09] [-3.83896279e-09 5.80813567e-09 -1.93554856e-09] [ 3.83896279e-09 -5.80813567e-09 -1.93554856e-09] [ 3.83896279e-09 5.80813567e-09 1.93554856e-09]] stress = [ 4.06857430e-13 4.06857430e-13 4.06857430e-13 -3.56388965e-31 -5.40932260e-35 -4.12537698e-53] energy per atom = -4.3262881788180705 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0