element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: ThreeBodyCluster_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 16:19:23 -82.571097 1.5119 BFGS: 1 16:19:23 -82.809457 0.8563 BFGS: 2 16:19:23 -82.963487 0.4883 BFGS: 3 16:19:23 -83.000741 0.3729 BFGS: 4 16:19:23 -83.062826 0.2394 BFGS: 5 16:19:23 -83.067141 0.2345 BFGS: 6 16:19:23 -83.081598 0.2035 BFGS: 7 16:19:23 -83.088798 0.2094 BFGS: 8 16:19:23 -83.108052 0.2526 BFGS: 9 16:19:23 -83.125912 0.2515 BFGS: 10 16:19:23 -83.142037 0.2116 BFGS: 11 16:19:23 -83.151261 0.1345 BFGS: 12 16:19:23 -83.153632 0.0904 BFGS: 13 16:19:23 -83.154792 0.0692 BFGS: 14 16:19:23 -83.155687 0.0747 BFGS: 15 16:19:23 -83.157146 0.0793 BFGS: 16 16:19:23 -83.158581 0.0782 BFGS: 17 16:19:23 -83.159999 0.0716 BFGS: 18 16:19:23 -83.160911 0.0627 BFGS: 19 16:19:23 -83.161350 0.0541 BFGS: 20 16:19:23 -83.161572 0.0479 BFGS: 21 16:19:23 -83.161847 0.0415 BFGS: 22 16:19:23 -83.162402 0.0591 BFGS: 23 16:19:23 -83.163437 0.0771 BFGS: 24 16:19:23 -83.164856 0.0751 BFGS: 25 16:19:23 -83.165930 0.0435 BFGS: 26 16:19:23 -83.166322 0.0358 BFGS: 27 16:19:23 -83.166424 0.0354 BFGS: 28 16:19:23 -83.166500 0.0344 BFGS: 29 16:19:23 -83.166651 0.0315 BFGS: 30 16:19:23 -83.166862 0.0253 BFGS: 31 16:19:23 -83.167062 0.0208 BFGS: 32 16:19:23 -83.167154 0.0119 BFGS: 33 16:19:23 -83.167175 0.0077 BFGS: 34 16:19:23 -83.167180 0.0066 BFGS: 35 16:19:23 -83.167184 0.0061 BFGS: 36 16:19:23 -83.167189 0.0056 BFGS: 37 16:19:23 -83.167194 0.0050 BFGS: 38 16:19:23 -83.167202 0.0054 BFGS: 39 16:19:23 -83.167213 0.0074 BFGS: 40 16:19:23 -83.167232 0.0084 BFGS: 41 16:19:23 -83.167261 0.0105 BFGS: 42 16:19:23 -83.167294 0.0115 BFGS: 43 16:19:23 -83.167317 0.0076 BFGS: 44 16:19:23 -83.167325 0.0027 BFGS: 45 16:19:23 -83.167326 0.0016 BFGS: 46 16:19:23 -83.167326 0.0007 BFGS: 47 16:19:23 -83.167326 0.0002 BFGS: 48 16:19:23 -83.167326 0.0000 BFGS: 49 16:19:23 -83.167326 0.0000 BFGS: 50 16:19:23 -83.167326 0.0000 BFGS: 51 16:19:23 -83.167326 0.0000 BFGS: 52 16:19:23 -83.167326 0.0000 BFGS: 53 16:19:23 -83.167326 0.0000 Minimization converged after 53 steps. Maximum force component: 2.62533196571102e-09 eV/Angstrom Maximum stress component: 7.784585562742541e-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'] basis = [[9.43023092e-01 1.15112256e-34 8.75528605e-01] [5.69769081e-02 2.31823294e-35 1.24471395e-01] [4.43023092e-01 5.00000000e-01 8.75528605e-01] [5.56976908e-01 5.00000000e-01 1.24471395e-01] [4.42827211e-01 4.89227089e-34 6.50964708e-01] [5.57172789e-01 0.00000000e+00 3.49035292e-01] [9.42827211e-01 5.00000000e-01 6.50964708e-01] [5.71727890e-02 5.00000000e-01 3.49035292e-01] [7.89295439e-01 1.24505097e-34 6.43801612e-02] [2.10704561e-01 3.32546518e-34 9.35619839e-01] [2.89295439e-01 5.00000000e-01 6.43801612e-02] [7.10704561e-01 5.00000000e-01 9.35619839e-01] [2.79020418e-01 5.13208809e-34 5.80400129e-01] [7.20979582e-01 0.00000000e+00 4.19599871e-01] [7.79020418e-01 5.00000000e-01 5.80400129e-01] [2.20979582e-01 5.00000000e-01 4.19599871e-01]] cellpar = Cell([[14.14159982938795, 3.6195224967681745e-18, -0.19517934269022952], [1.132719568126924e-18, 3.764449170488266, -8.056096359435218e-20], [0.6836016302997605, 1.0410235586653883e-19, 6.341231254445971]]) forces = [[ 1.58454998e-09 3.97877375e-28 6.66922562e-10] [-1.58454998e-09 -3.97877375e-28 -6.66922562e-10] [ 1.58454998e-09 3.97877375e-28 6.66922562e-10] [-1.58454998e-09 -3.97877375e-28 -6.66922562e-10] [ 5.11293577e-11 -1.62164052e-29 2.62533197e-09] [-5.11293577e-11 1.62164052e-29 -2.62533197e-09] [ 5.11293577e-11 -1.62164052e-29 2.62533197e-09] [-5.11293577e-11 1.62164052e-29 -2.62533197e-09] [ 1.19617031e-09 3.11277226e-28 -4.75269978e-10] [-1.19617031e-09 -3.11254026e-28 4.75269978e-10] [ 1.19617031e-09 3.11265626e-28 -4.75269978e-10] [-1.19617031e-09 -3.11277226e-28 4.75269978e-10] [-9.03555228e-10 -2.37279757e-28 5.51613139e-10] [ 9.03555228e-10 2.37279757e-28 -5.51613139e-10] [-9.03555228e-10 -2.37268157e-28 5.51613139e-10] [ 9.03555228e-10 2.37279757e-28 -5.51613139e-10]] stress = [-7.78458556e-11 -1.02244649e-11 3.68702365e-12 -6.24396149e-30 2.08009200e-11 2.32247308e-29] energy per atom = -5.197957903142188 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0