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 10:51:56 -209.648649 0.520333 BFGS: 1 10:51:56 -209.660865 0.511843 BFGS: 2 10:51:57 -209.733206 0.454417 BFGS: 3 10:51:57 -209.793477 0.396250 BFGS: 4 10:51:57 -209.844688 0.337364 BFGS: 5 10:51:57 -209.888191 0.277734 BFGS: 6 10:51:58 -209.924484 0.217312 BFGS: 7 10:51:58 -209.953557 0.166066 BFGS: 8 10:51:58 -209.975042 0.141376 BFGS: 9 10:51:59 -209.988196 0.096935 BFGS: 10 10:51:59 -209.991885 0.045607 BFGS: 11 10:51:59 -209.992597 0.023221 BFGS: 12 10:51:59 -209.993081 0.007687 BFGS: 13 10:52:00 -209.993109 0.005566 BFGS: 14 10:52:00 -209.993127 0.002598 BFGS: 15 10:52:00 -209.993133 0.001064 BFGS: 16 10:52:00 -209.993135 0.000211 BFGS: 17 10:52:01 -209.993135 0.000028 BFGS: 18 10:52:01 -209.993135 0.000008 BFGS: 19 10:52:01 -209.993135 0.000005 BFGS: 20 10:52:02 -209.993135 0.000001 BFGS: 21 10:52:02 -209.993135 0.000000 BFGS: 22 10:52:02 -209.993135 0.000000 BFGS: 23 10:52:03 -209.993135 0.000000 BFGS: 24 10:52:03 -209.993135 0.000000 Minimization converged after 24 steps. Maximum force component: 2.477364886762314e-09 eV/Angstrom Maximum stress component: 2.136083067550249e-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 1.52071682e-34 5.00000000e-01] [7.50000000e-01 3.80179205e-35 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [5.01544256e-37 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] [1.31446239e-36 3.08731886e-01 1.16920709e-01] [1.36857269e-36 6.91268114e-01 1.16920709e-01] [2.56058460e-37 3.08731886e-01 8.83079291e-01] [1.43762844e-37 6.91268114e-01 8.83079291e-01] [1.16920709e-01 0.00000000e+00 3.08731886e-01] [1.16920709e-01 2.28107523e-34 6.91268114e-01] [8.83079291e-01 0.00000000e+00 3.08731886e-01] [8.83079291e-01 1.52071682e-34 6.91268114e-01] [3.08731886e-01 1.16920709e-01 0.00000000e+00] [6.91268114e-01 1.16920709e-01 0.00000000e+00] [3.08731886e-01 8.83079291e-01 0.00000000e+00] [6.91268114e-01 8.83079291e-01 0.00000000e+00] [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([[10.13169537474457, -5.188200463471901e-32, 1.7745908417200668e-32], [-2.849112452971687e-32, 10.13169537474457, -5.399077760692319e-18], [-1.7770617599518697e-32, -5.399077760692312e-18, 10.13169537474457]]) forces = [[ 7.54500173e-32 8.32551915e-32 8.32551915e-32] [ 1.66510383e-31 -8.52660107e-64 2.91646945e-64] [ 1.24882787e-31 -3.33020766e-31 1.77463390e-49] [ 8.32551915e-32 -4.68310452e-32 -8.32551915e-32] [ 4.15262903e-64 1.26165379e-49 -2.36756951e-31] [-8.32551915e-32 4.16275958e-32 -2.21829238e-50] [-9.41575849e-10 -9.41575849e-10 -9.41575849e-10] [ 9.41575849e-10 9.41575849e-10 -9.41575849e-10] [ 9.41575849e-10 -9.41575849e-10 9.41575849e-10] [-9.41575849e-10 9.41575849e-10 9.41575849e-10] [-9.41575849e-10 -9.41575849e-10 9.41575849e-10] [ 9.41575849e-10 9.41575849e-10 9.41575849e-10] [-9.41575849e-10 9.41575849e-10 -9.41575849e-10] [ 9.41575849e-10 -9.41575849e-10 -9.41575849e-10] [ 9.41575849e-10 9.41575849e-10 9.41575849e-10] [-9.41575849e-10 -9.41575849e-10 9.41575849e-10] [-9.41575849e-10 9.41575849e-10 -9.41575849e-10] [ 9.41575849e-10 -9.41575849e-10 -9.41575849e-10] [ 9.41575849e-10 9.41575849e-10 -9.41575849e-10] [-9.41575849e-10 -9.41575849e-10 -9.41575849e-10] [ 9.41575849e-10 -9.41575849e-10 9.41575849e-10] [-9.41575849e-10 9.41575849e-10 9.41575849e-10] [ 8.32551915e-32 -2.47736489e-09 2.14271772e-09] [ 8.32551915e-32 2.47736489e-09 2.14271772e-09] [ 1.07247923e-41 -2.47736489e-09 -2.14271772e-09] [-1.66510383e-31 2.47736489e-09 -2.14271772e-09] [ 2.14271772e-09 1.32024589e-27 -2.47736489e-09] [ 2.14271772e-09 -1.32007938e-27 2.47736489e-09] [-2.14271772e-09 1.32007938e-27 -2.47736489e-09] [-2.14271772e-09 -1.32020426e-27 2.47736489e-09] [-2.47736489e-09 2.14271772e-09 -1.14183255e-27] [ 2.47736489e-09 2.14271772e-09 -1.14174930e-27] [-2.47736489e-09 -2.14271772e-09 1.14174930e-27] [ 2.47736489e-09 -2.14271772e-09 1.14166604e-27] [-2.47736489e-09 1.14193662e-27 -2.14271772e-09] [ 2.47736489e-09 1.14173889e-27 -2.14271772e-09] [-2.47736489e-09 -1.14172848e-27 2.14271772e-09] [ 2.47736489e-09 -1.14181174e-27 2.14271772e-09] [-1.24882787e-31 2.14271772e-09 2.47736489e-09] [-1.04068989e-32 2.14271772e-09 -2.47736489e-09] [ 2.08137979e-32 -2.14271772e-09 2.47736489e-09] [ 1.24882787e-31 -2.14271772e-09 -2.47736489e-09] [ 2.14271772e-09 -2.47736489e-09 1.32020426e-27] [ 2.14271772e-09 2.47736489e-09 -1.32022508e-27] [-2.14271772e-09 -2.47736489e-09 1.32030833e-27] [-2.14271772e-09 2.47736489e-09 -1.32018345e-27]] stress = [ 2.13608307e-11 2.13608307e-11 2.13608307e-11 5.23867948e-31 -2.40152000e-34 1.37553373e-52] energy per atom = -4.565068144760601 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0