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 16:32:21 -372.475867 0.809166 BFGS: 1 16:32:21 -372.857168 0.501680 BFGS: 2 16:32:21 -373.106154 0.434809 BFGS: 3 16:32:21 -373.128612 0.431727 BFGS: 4 16:32:21 -373.230835 0.405881 BFGS: 5 16:32:21 -373.268667 0.384081 BFGS: 6 16:32:21 -373.298253 0.366487 BFGS: 7 16:32:21 -373.340936 0.343945 BFGS: 8 16:32:21 -373.383998 0.321802 BFGS: 9 16:32:21 -373.425436 0.299629 BFGS: 10 16:32:21 -373.464151 0.277128 BFGS: 11 16:32:21 -373.500115 0.254143 BFGS: 12 16:32:21 -373.533721 0.254220 BFGS: 13 16:32:21 -373.565278 0.252720 BFGS: 14 16:32:21 -373.594817 0.236023 BFGS: 15 16:32:21 -373.622098 0.204244 BFGS: 16 16:32:21 -373.646675 0.157148 BFGS: 17 16:32:21 -373.668035 0.104985 BFGS: 18 16:32:21 -373.685880 0.084292 BFGS: 19 16:32:22 -373.700973 0.089253 BFGS: 20 16:32:22 -373.712848 0.145497 BFGS: 21 16:32:22 -373.735591 0.203779 BFGS: 22 16:32:22 -373.753006 0.184478 BFGS: 23 16:32:22 -373.766144 0.106088 BFGS: 24 16:32:22 -373.771932 0.032834 BFGS: 25 16:32:22 -373.773535 0.010762 BFGS: 26 16:32:22 -373.773737 0.003824 BFGS: 27 16:32:22 -373.773752 0.001467 BFGS: 28 16:32:22 -373.773754 0.001243 BFGS: 29 16:32:22 -373.773754 0.000641 BFGS: 30 16:32:22 -373.773755 0.000144 BFGS: 31 16:32:23 -373.773755 0.000008 BFGS: 32 16:32:23 -373.773755 0.000001 BFGS: 33 16:32:23 -373.773755 0.000001 BFGS: 34 16:32:23 -373.773755 0.000000 BFGS: 35 16:32:23 -373.773755 0.000000 BFGS: 36 16:32:23 -373.773755 0.000000 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