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: ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_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 18:19:11 -372.475867 0.8092 BFGS: 1 18:19:12 -372.857168 0.5017 BFGS: 2 18:19:12 -373.106154 0.4348 BFGS: 3 18:19:12 -373.128612 0.4317 BFGS: 4 18:19:12 -373.230835 0.4059 BFGS: 5 18:19:12 -373.268667 0.3841 BFGS: 6 18:19:12 -373.298253 0.3665 BFGS: 7 18:19:12 -373.340936 0.3439 BFGS: 8 18:19:12 -373.383998 0.3218 BFGS: 9 18:19:12 -373.425436 0.2996 BFGS: 10 18:19:12 -373.464151 0.2771 BFGS: 11 18:19:12 -373.500115 0.2541 BFGS: 12 18:19:13 -373.533721 0.2542 BFGS: 13 18:19:13 -373.565278 0.2527 BFGS: 14 18:19:13 -373.594817 0.2360 BFGS: 15 18:19:13 -373.622098 0.2042 BFGS: 16 18:19:13 -373.646675 0.1571 BFGS: 17 18:19:13 -373.668035 0.1050 BFGS: 18 18:19:13 -373.685880 0.0843 BFGS: 19 18:19:13 -373.700973 0.0893 BFGS: 20 18:19:13 -373.712848 0.1455 BFGS: 21 18:19:14 -373.735591 0.2038 BFGS: 22 18:19:14 -373.753006 0.1845 BFGS: 23 18:19:14 -373.766144 0.1061 BFGS: 24 18:19:14 -373.771932 0.0328 BFGS: 25 18:19:15 -373.773535 0.0108 BFGS: 26 18:19:15 -373.773737 0.0038 BFGS: 27 18:19:15 -373.773752 0.0015 BFGS: 28 18:19:15 -373.773754 0.0012 BFGS: 29 18:19:15 -373.773754 0.0006 BFGS: 30 18:19:15 -373.773755 0.0001 BFGS: 31 18:19:15 -373.773755 0.0000 BFGS: 32 18:19:15 -373.773755 0.0000 BFGS: 33 18:19:16 -373.773755 0.0000 BFGS: 34 18:19:16 -373.773755 0.0000 BFGS: 35 18:19:16 -373.773755 0.0000 BFGS: 36 18:19:16 -373.773755 0.0000 Minimization converged after 36 steps. Maximum force component: 6.910423304765103e-09 eV/Angstrom Maximum stress component: 5.0616697729361715e-12 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 ] [0.1095329 0.1095329 0.1095329 ] [0.8904671 0.8904671 0.1095329 ] [0.8904671 0.1095329 0.8904671 ] [0.1095329 0.8904671 0.8904671 ] [0.6095329 0.6095329 0.6095329 ] [0.3904671 0.3904671 0.6095329 ] [0.3904671 0.6095329 0.3904671 ] [0.6095329 0.3904671 0.3904671 ] [0.06783981 0.06783981 0.29253112] [0.93216019 0.93216019 0.29253112] [0.93216019 0.06783981 0.70746888] [0.06783981 0.93216019 0.70746888] [0.29253112 0.06783981 0.06783981] [0.29253112 0.93216019 0.93216019] [0.70746888 0.93216019 0.06783981] [0.70746888 0.06783981 0.93216019] [0.06783981 0.29253112 0.06783981] [0.93216019 0.29253112 0.93216019] [0.06783981 0.70746888 0.93216019] [0.93216019 0.70746888 0.06783981] [0.56783981 0.56783981 0.79253112] [0.43216019 0.43216019 0.79253112] [0.43216019 0.56783981 0.20746888] [0.56783981 0.43216019 0.20746888] [0.79253112 0.56783981 0.56783981] [0.79253112 0.43216019 0.43216019] [0.20746888 0.43216019 0.56783981] [0.20746888 0.56783981 0.43216019] [0.56783981 0.79253112 0.56783981] [0.43216019 0.79253112 0.43216019] [0.56783981 0.20746888 0.43216019] [0.43216019 0.20746888 0.56783981] [0.5244507 0.87153403 0.73702098] [0.4755493 0.12846597 0.73702098] [0.4755493 0.87153403 0.26297902] [0.5244507 0.12846597 0.26297902] [0.73702098 0.5244507 0.87153403] [0.73702098 0.4755493 0.12846597] [0.26297902 0.4755493 0.87153403] [0.26297902 0.5244507 0.12846597] [0.87153403 0.73702098 0.5244507 ] [0.12846597 0.73702098 0.4755493 ] [0.87153403 0.26297902 0.4755493 ] [0.12846597 0.26297902 0.5244507 ] [0.87153403 0.5244507 0.73702098] [0.12846597 0.4755493 0.73702098] [0.87153403 0.4755493 0.26297902] [0.12846597 0.5244507 0.26297902] [0.5244507 0.73702098 0.87153403] [0.4755493 0.73702098 0.12846597] [0.4755493 0.26297902 0.87153403] [0.5244507 0.26297902 0.12846597] [0.73702098 0.87153403 0.5244507 ] [0.73702098 0.12846597 0.4755493 ] [0.26297902 0.87153403 0.4755493 ] [0.26297902 0.12846597 0.5244507 ] [0.0244507 0.37153403 0.23702098] [0.9755493 0.62846597 0.23702098] [0.9755493 0.37153403 0.76297902] [0.0244507 0.62846597 0.76297902] [0.23702098 0.0244507 0.37153403] [0.23702098 0.9755493 0.62846597] [0.76297902 0.9755493 0.37153403] [0.76297902 0.0244507 0.62846597] [0.37153403 0.23702098 0.0244507 ] [0.62846597 0.23702098 0.9755493 ] [0.37153403 0.76297902 0.9755493 ] [0.62846597 0.76297902 0.0244507 ] [0.37153403 0.0244507 0.23702098] [0.62846597 0.9755493 0.23702098] [0.37153403 0.9755493 0.76297902] [0.62846597 0.0244507 0.76297902] [0.0244507 0.23702098 0.37153403] [0.9755493 0.23702098 0.62846597] [0.9755493 0.76297902 0.37153403] [0.0244507 0.76297902 0.62846597] [0.23702098 0.37153403 0.0244507 ] [0.23702098 0.62846597 0.9755493 ] [0.76297902 0.37153403 0.9755493 ] [0.76297902 0.62846597 0.0244507 ]] cellpar = Cell([[12.343167898407925, -4.0851115663243576e-33, -5.212461109474793e-34], [-3.509229091514809e-32, 12.343167898407925, -1.75660624604983e-18], [-2.837650764227066e-34, -1.7566062460496438e-18, 12.343167898407925]]) forces = [[-5.07137636e-32 -5.07137636e-32 -5.07137636e-32] [-3.80353227e-32 -3.80353227e-32 -3.80353227e-32] [ 2.85540659e-09 2.85540659e-09 2.85540659e-09] [-2.85540659e-09 -2.85540659e-09 2.85540659e-09] [-2.85540659e-09 2.85540659e-09 -2.85540659e-09] [ 2.85540659e-09 -2.85540659e-09 -2.85540659e-09] [ 2.85540659e-09 2.85540659e-09 2.85540659e-09] [-2.85540659e-09 -2.85540659e-09 2.85540659e-09] [-2.85540659e-09 2.85540659e-09 -2.85540659e-09] [ 2.85540659e-09 -2.85540659e-09 -2.85540659e-09] [ 5.39329501e-09 5.39329501e-09 -5.60257938e-10] [-5.39329501e-09 -5.39329501e-09 -5.60257938e-10] [-5.39329501e-09 5.39329501e-09 5.60257938e-10] [ 5.39329501e-09 -5.39329501e-09 5.60257938e-10] [-5.60257938e-10 5.39329501e-09 5.39329501e-09] [-5.60257938e-10 -5.39329501e-09 -5.39329501e-09] [ 5.60257938e-10 -5.39329501e-09 5.39329501e-09] [ 5.60257938e-10 5.39329501e-09 -5.39329501e-09] [ 5.39329501e-09 -5.60257938e-10 5.39329501e-09] [-5.39329501e-09 -5.60257938e-10 -5.39329501e-09] [ 5.39329501e-09 5.60257938e-10 -5.39329501e-09] [-5.39329501e-09 5.60257938e-10 5.39329501e-09] [ 5.39329501e-09 5.39329501e-09 -5.60257938e-10] [-5.39329501e-09 -5.39329501e-09 -5.60257938e-10] [-5.39329501e-09 5.39329501e-09 5.60257938e-10] [ 5.39329501e-09 -5.39329501e-09 5.60257938e-10] [-5.60257938e-10 5.39329501e-09 5.39329501e-09] [-5.60257938e-10 -5.39329501e-09 -5.39329501e-09] [ 5.60257938e-10 -5.39329501e-09 5.39329501e-09] [ 5.60257938e-10 5.39329501e-09 -5.39329501e-09] [ 5.39329501e-09 -5.60257938e-10 5.39329501e-09] [-5.39329501e-09 -5.60257938e-10 -5.39329501e-09] [ 5.39329501e-09 5.60257938e-10 -5.39329501e-09] [-5.39329501e-09 5.60257938e-10 5.39329501e-09] [-2.04359805e-09 2.27891592e-09 -6.91042330e-09] [ 2.04359805e-09 -2.27891592e-09 -6.91042330e-09] [ 2.04359805e-09 2.27891592e-09 6.91042330e-09] [-2.04359805e-09 -2.27891592e-09 6.91042330e-09] [-6.91042330e-09 -2.04359805e-09 2.27891592e-09] [-6.91042330e-09 2.04359805e-09 -2.27891592e-09] [ 6.91042330e-09 2.04359805e-09 2.27891592e-09] [ 6.91042330e-09 -2.04359805e-09 -2.27891592e-09] [ 2.27891592e-09 -6.91042330e-09 -2.04359805e-09] [-2.27891592e-09 -6.91042330e-09 2.04359805e-09] [ 2.27891592e-09 6.91042330e-09 2.04359805e-09] [-2.27891592e-09 6.91042330e-09 -2.04359805e-09] [ 2.27891592e-09 -2.04359805e-09 -6.91042330e-09] [-2.27891592e-09 2.04359805e-09 -6.91042330e-09] [ 2.27891592e-09 2.04359805e-09 6.91042330e-09] [-2.27891592e-09 -2.04359805e-09 6.91042330e-09] [-2.04359805e-09 -6.91042330e-09 2.27891592e-09] [ 2.04359805e-09 -6.91042330e-09 -2.27891592e-09] [ 2.04359805e-09 6.91042330e-09 2.27891592e-09] [-2.04359805e-09 6.91042330e-09 -2.27891592e-09] [-6.91042330e-09 2.27891592e-09 -2.04359805e-09] [-6.91042330e-09 -2.27891592e-09 2.04359805e-09] [ 6.91042330e-09 2.27891592e-09 2.04359805e-09] [ 6.91042330e-09 -2.27891592e-09 -2.04359805e-09] [-2.04359805e-09 2.27891592e-09 -6.91042330e-09] [ 2.04359805e-09 -2.27891592e-09 -6.91042330e-09] [ 2.04359805e-09 2.27891592e-09 6.91042330e-09] [-2.04359805e-09 -2.27891592e-09 6.91042330e-09] [-6.91042330e-09 -2.04359805e-09 2.27891592e-09] [-6.91042330e-09 2.04359805e-09 -2.27891592e-09] [ 6.91042330e-09 2.04359805e-09 2.27891592e-09] [ 6.91042330e-09 -2.04359805e-09 -2.27891592e-09] [ 2.27891592e-09 -6.91042330e-09 -2.04359805e-09] [-2.27891592e-09 -6.91042330e-09 2.04359805e-09] [ 2.27891592e-09 6.91042330e-09 2.04359805e-09] [-2.27891592e-09 6.91042330e-09 -2.04359805e-09] [ 2.27891592e-09 -2.04359805e-09 -6.91042330e-09] [-2.27891592e-09 2.04359805e-09 -6.91042330e-09] [ 2.27891592e-09 2.04359805e-09 6.91042330e-09] [-2.27891592e-09 -2.04359805e-09 6.91042330e-09] [-2.04359805e-09 -6.91042330e-09 2.27891592e-09] [ 2.04359805e-09 -6.91042330e-09 -2.27891592e-09] [ 2.04359805e-09 6.91042330e-09 2.27891592e-09] [-2.04359805e-09 6.91042330e-09 -2.27891592e-09] [-6.91042330e-09 2.27891592e-09 -2.04359805e-09] [-6.91042330e-09 -2.27891592e-09 2.04359805e-09] [ 6.91042330e-09 2.27891592e-09 2.04359805e-09] [ 6.91042330e-09 -2.27891592e-09 -2.04359805e-09]] stress = [-5.06166977e-12 -5.06166977e-12 -5.06166977e-12 9.66941348e-30 7.85776803e-62 7.92733077e-61] energy per atom = -4.558216518748294 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0