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 16:27:48 -82.571097 1.511918 BFGS: 1 16:27:48 -82.809457 0.856308 BFGS: 2 16:27:48 -82.963487 0.488263 BFGS: 3 16:27:48 -83.000741 0.372911 BFGS: 4 16:27:48 -83.062826 0.239407 BFGS: 5 16:27:48 -83.067141 0.234538 BFGS: 6 16:27:48 -83.081598 0.203478 BFGS: 7 16:27:49 -83.088798 0.209429 BFGS: 8 16:27:49 -83.108052 0.252627 BFGS: 9 16:27:49 -83.125912 0.251468 BFGS: 10 16:27:49 -83.142037 0.211637 BFGS: 11 16:27:49 -83.151261 0.134464 BFGS: 12 16:27:49 -83.153632 0.090360 BFGS: 13 16:27:49 -83.154792 0.069177 BFGS: 14 16:27:49 -83.155687 0.074750 BFGS: 15 16:27:49 -83.157146 0.079308 BFGS: 16 16:27:49 -83.158581 0.078187 BFGS: 17 16:27:49 -83.159999 0.071642 BFGS: 18 16:27:49 -83.160911 0.062667 BFGS: 19 16:27:50 -83.161350 0.054074 BFGS: 20 16:27:50 -83.161572 0.047932 BFGS: 21 16:27:50 -83.161847 0.041465 BFGS: 22 16:27:50 -83.162402 0.059120 BFGS: 23 16:27:50 -83.163437 0.077134 BFGS: 24 16:27:50 -83.164856 0.075063 BFGS: 25 16:27:50 -83.165930 0.043507 BFGS: 26 16:27:50 -83.166322 0.035842 BFGS: 27 16:27:50 -83.166424 0.035394 BFGS: 28 16:27:50 -83.166500 0.034444 BFGS: 29 16:27:50 -83.166651 0.031545 BFGS: 30 16:27:50 -83.166862 0.025261 BFGS: 31 16:27:50 -83.167062 0.020755 BFGS: 32 16:27:50 -83.167154 0.011900 BFGS: 33 16:27:50 -83.167175 0.007730 BFGS: 34 16:27:50 -83.167180 0.006623 BFGS: 35 16:27:50 -83.167184 0.006102 BFGS: 36 16:27:50 -83.167189 0.005628 BFGS: 37 16:27:50 -83.167194 0.004961 BFGS: 38 16:27:50 -83.167202 0.005412 BFGS: 39 16:27:50 -83.167213 0.007372 BFGS: 40 16:27:50 -83.167232 0.008434 BFGS: 41 16:27:50 -83.167261 0.010481 BFGS: 42 16:27:50 -83.167294 0.011549 BFGS: 43 16:27:50 -83.167317 0.007646 BFGS: 44 16:27:50 -83.167325 0.002686 BFGS: 45 16:27:50 -83.167326 0.001608 BFGS: 46 16:27:50 -83.167326 0.000729 BFGS: 47 16:27:50 -83.167326 0.000163 BFGS: 48 16:27:50 -83.167326 0.000031 BFGS: 49 16:27:50 -83.167326 0.000007 BFGS: 50 16:27:50 -83.167326 0.000001 BFGS: 51 16:27:50 -83.167326 0.000000 BFGS: 52 16:27:51 -83.167326 0.000000 BFGS: 53 16:27:51 -83.167326 0.000000 Minimization converged after 53 steps. Maximum force component: 2.6253335651260645e-09 eV/Angstrom Maximum stress component: 7.784612622143357e-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 8.18576044e-34 8.75528605e-01] [5.69769081e-02 1.27902507e-34 1.24471395e-01] [4.43023092e-01 5.00000000e-01 8.75528605e-01] [5.56976908e-01 5.00000000e-01 1.24471395e-01] [4.42827211e-01 2.04644011e-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 0.00000000e+00 6.43801612e-02] [2.10704561e-01 2.04644011e-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 1.02322006e-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, -1.9746551155110885e-18, -0.19517934269022127], [-5.713991663138954e-19, 3.764449170488266, 2.358611868067869e-18], [0.6836016302997563, 3.7730947506146076e-18, 6.341231254445971]]) forces = [[ 1.58455613e-09 1.98318431e-28 6.66914166e-10] [-1.58455613e-09 -1.98318431e-28 -6.66914166e-10] [ 1.58455613e-09 1.98318431e-28 6.66914166e-10] [-1.58455613e-09 -1.98318431e-28 -6.66914166e-10] [ 5.11318175e-11 1.59252894e-27 2.62533357e-09] [-5.11318175e-11 -1.59252894e-27 -2.62533357e-09] [ 5.11318175e-11 1.59252894e-27 2.62533357e-09] [-5.11318175e-11 -1.59252894e-27 -2.62533357e-09] [ 1.19615949e-09 -4.46475492e-28 -4.75258905e-10] [-1.19615949e-09 4.46475492e-28 4.75258905e-10] [ 1.19615949e-09 -4.46475492e-28 -4.75258905e-10] [-1.19615949e-09 4.46475492e-28 4.75258905e-10] [-9.03566082e-10 4.54589726e-28 5.51611054e-10] [ 9.03566082e-10 -4.54589726e-28 -5.51611054e-10] [-9.03566082e-10 4.54589726e-28 5.51611054e-10] [ 9.03566082e-10 -4.54589726e-28 -5.51611054e-10]] stress = [-7.78461262e-11 -1.02244465e-11 3.68694467e-12 -1.37633806e-27 2.08009095e-11 -7.79447458e-27] energy per atom = -5.197957903142184 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0