element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: ThreeBodyCluster_BH_BiswasHamann_1987_Si__MO_019616213550_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 17:38:31 -209.648649 0.520333 BFGS: 1 17:38:31 -209.660865 0.511843 BFGS: 2 17:38:31 -209.733206 0.454417 BFGS: 3 17:38:32 -209.793477 0.396250 BFGS: 4 17:38:32 -209.844688 0.337364 BFGS: 5 17:38:33 -209.888191 0.277734 BFGS: 6 17:38:33 -209.924484 0.217312 BFGS: 7 17:38:33 -209.953557 0.166066 BFGS: 8 17:38:33 -209.975042 0.141376 BFGS: 9 17:38:34 -209.988196 0.096935 BFGS: 10 17:38:35 -209.991885 0.045607 BFGS: 11 17:38:36 -209.992597 0.023221 BFGS: 12 17:38:36 -209.993081 0.007687 BFGS: 13 17:38:36 -209.993109 0.005566 BFGS: 14 17:38:37 -209.993127 0.002598 BFGS: 15 17:38:37 -209.993133 0.001064 BFGS: 16 17:38:37 -209.993135 0.000211 BFGS: 17 17:38:38 -209.993135 0.000028 BFGS: 18 17:38:38 -209.993135 0.000008 BFGS: 19 17:38:38 -209.993135 0.000005 BFGS: 20 17:38:38 -209.993135 0.000001 BFGS: 21 17:38:38 -209.993135 0.000000 BFGS: 22 17:38:38 -209.993135 0.000000 BFGS: 23 17:38:38 -209.993135 0.000000 BFGS: 24 17:38:39 -209.993135 0.000000 Minimization converged after 24 steps. Maximum force component: 2.477356700003802e-09 eV/Angstrom Maximum stress component: 2.136021950183297e-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', '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 = [[2.50000000e-01 1.90089602e-34 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 3.23152324e-34] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [2.56790534e-34 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.83435896e-01 6.83435896e-01 6.83435896e-01] [3.16564104e-01 3.16564104e-01 6.83435896e-01] [3.16564104e-01 6.83435896e-01 3.16564104e-01] [6.83435896e-01 3.16564104e-01 3.16564104e-01] [1.83435896e-01 1.83435896e-01 8.16564104e-01] [8.16564104e-01 8.16564104e-01 8.16564104e-01] [1.83435896e-01 8.16564104e-01 1.83435896e-01] [8.16564104e-01 1.83435896e-01 1.83435896e-01] [3.16564104e-01 3.16564104e-01 3.16564104e-01] [6.83435896e-01 6.83435896e-01 3.16564104e-01] [6.83435896e-01 3.16564104e-01 6.83435896e-01] [3.16564104e-01 6.83435896e-01 6.83435896e-01] [8.16564104e-01 8.16564104e-01 1.83435896e-01] [1.83435896e-01 1.83435896e-01 1.83435896e-01] [8.16564104e-01 1.83435896e-01 8.16564104e-01] [1.83435896e-01 8.16564104e-01 8.16564104e-01] [0.00000000e+00 3.08731886e-01 1.16920709e-01] [0.00000000e+00 6.91268114e-01 1.16920709e-01] [8.07682660e-37 3.08731886e-01 8.83079291e-01] [1.70733968e-36 6.91268114e-01 8.83079291e-01] [1.16920709e-01 0.00000000e+00 3.08731886e-01] [1.16920709e-01 0.00000000e+00 6.91268114e-01] [8.83079291e-01 3.80179205e-35 3.08731886e-01] [8.83079291e-01 0.00000000e+00 6.91268114e-01] [3.08731886e-01 1.16920709e-01 7.60358409e-35] [6.91268114e-01 1.16920709e-01 5.70268807e-35] [3.08731886e-01 8.83079291e-01 0.00000000e+00] [6.91268114e-01 8.83079291e-01 7.60358409e-35] [8.08731886e-01 5.00000000e-01 3.83079291e-01] [1.91268114e-01 5.00000000e-01 3.83079291e-01] [8.08731886e-01 5.00000000e-01 6.16920709e-01] [1.91268114e-01 5.00000000e-01 6.16920709e-01] [5.00000000e-01 6.16920709e-01 1.91268114e-01] [5.00000000e-01 6.16920709e-01 8.08731886e-01] [5.00000000e-01 3.83079291e-01 1.91268114e-01] [5.00000000e-01 3.83079291e-01 8.08731886e-01] [6.16920709e-01 8.08731886e-01 5.00000000e-01] [6.16920709e-01 1.91268114e-01 5.00000000e-01] [3.83079291e-01 8.08731886e-01 5.00000000e-01] [3.83079291e-01 1.91268114e-01 5.00000000e-01]] cellpar = Cell([[10.131695374744568, -4.3087492185132604e-32, 1.2749123789720218e-32], [-3.6575834477353923e-32, 10.131695374744568, -6.613433415200356e-18], [1.549988579188738e-32, -6.61343341520036e-18, 10.131695374744568]]) forces = [[ 2.08137979e-32 -4.16275958e-32 4.16275958e-32] [-1.27367229e-64 5.43445737e-50 -8.32551915e-32] [ 4.16275958e-32 5.43445737e-50 -8.32551915e-32] [-4.16275958e-32 -2.08137979e-32 1.35861434e-50] [-8.32551915e-32 2.08137979e-32 -1.35861434e-50] [ 7.51386612e-65 -2.08137979e-32 1.35861434e-50] [-9.41580389e-10 -9.41580389e-10 -9.41580389e-10] [ 9.41580389e-10 9.41580389e-10 -9.41580389e-10] [ 9.41580389e-10 -9.41580389e-10 9.41580389e-10] [-9.41580389e-10 9.41580389e-10 9.41580389e-10] [-9.41580389e-10 -9.41580389e-10 9.41580389e-10] [ 9.41580389e-10 9.41580389e-10 9.41580389e-10] [-9.41580389e-10 9.41580389e-10 -9.41580389e-10] [ 9.41580389e-10 -9.41580389e-10 -9.41580389e-10] [ 9.41580389e-10 9.41580389e-10 9.41580389e-10] [-9.41580389e-10 -9.41580389e-10 9.41580389e-10] [-9.41580389e-10 9.41580389e-10 -9.41580389e-10] [ 9.41580389e-10 -9.41580389e-10 -9.41580389e-10] [ 9.41580389e-10 9.41580389e-10 -9.41580389e-10] [-9.41580389e-10 -9.41580389e-10 -9.41580389e-10] [ 9.41580389e-10 -9.41580389e-10 9.41580389e-10] [-9.41580389e-10 9.41580389e-10 9.41580389e-10] [-2.08137979e-32 -2.47735670e-09 2.14273238e-09] [ 4.68310452e-32 2.47735670e-09 2.14273238e-09] [ 4.16275958e-32 -2.47735670e-09 -2.14273238e-09] [-2.08137979e-32 2.47735670e-09 -2.14273238e-09] [ 2.14273238e-09 1.61706983e-27 -2.47735670e-09] [ 2.14273238e-09 -1.61706626e-27 2.47735670e-09] [-2.14273238e-09 1.61724838e-27 -2.47735670e-09] [-2.14273238e-09 -1.61698300e-27 2.47735670e-09] [-2.47735670e-09 2.14273238e-09 -1.39866206e-27] [ 2.47735670e-09 2.14273238e-09 -1.39859962e-27] [-2.47735670e-09 -2.14273238e-09 1.39881296e-27] [ 2.47735670e-09 -2.14273238e-09 1.39869328e-27] [-2.47735670e-09 1.39866206e-27 -2.14273238e-09] [ 2.47735670e-09 1.39870368e-27 -2.14273238e-09] [-2.47735670e-09 -1.39870368e-27 2.14273238e-09] [ 2.47735670e-09 -1.39882857e-27 2.14273238e-09] [-8.32551915e-32 2.14273238e-09 2.47735670e-09] [-1.15253140e-41 2.14273238e-09 -2.47735670e-09] [ 4.16275958e-32 -2.14273238e-09 2.47735670e-09] [-8.32551915e-32 -2.14273238e-09 -2.47735670e-09] [ 2.14273238e-09 -2.47735670e-09 1.61708707e-27] [ 2.14273238e-09 2.47735670e-09 -1.61725358e-27] [-2.14273238e-09 -2.47735670e-09 1.61708707e-27] [-2.14273238e-09 2.47735670e-09 -1.61708707e-27]] stress = [ 2.13602195e-11 2.13602195e-11 2.13602195e-11 -4.82332244e-30 -1.60101333e-34 -6.56570802e-51] energy per atom = -4.565068144760598 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0