element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_132_fil_n Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2344', '0.67521617', '0.26607133', '0.23651042', '0.0687953', '0.31384186'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0.5 0. ] [0.26607133 0.26607133 0. ] [0.23651042 0. 0.25 ] [0.0687953 0.31384186 0. ]] spacegroup = 132 cell = [[8.2344, 0, 0], [0, 8.2344, 0], [0, 0, 5.56]] ========================================= Step Time Energy fmax BFGS: 0 12:25:56 -151.776748 3.686708 BFGS: 1 12:25:57 -152.665951 2.572999 BFGS: 2 12:25:57 -153.298703 1.442946 BFGS: 3 12:25:57 -153.718703 0.953752 BFGS: 4 12:25:57 -153.925386 1.127854 BFGS: 5 12:25:57 -154.004706 1.201540 BFGS: 6 12:25:57 -154.134805 1.242679 BFGS: 7 12:25:57 -154.257574 1.239765 BFGS: 8 12:25:57 -154.376482 1.212238 BFGS: 9 12:25:58 -154.491423 1.169076 BFGS: 10 12:25:58 -154.601572 1.115271 BFGS: 11 12:25:58 -154.706059 1.053998 BFGS: 12 12:25:58 -154.804165 0.987413 BFGS: 13 12:25:58 -154.895365 0.917025 BFGS: 14 12:25:58 -154.979314 0.843905 BFGS: 15 12:25:58 -155.055812 0.768815 BFGS: 16 12:25:58 -155.124766 0.692301 BFGS: 17 12:25:59 -155.186161 0.614747 BFGS: 18 12:25:59 -155.240035 0.536423 BFGS: 19 12:25:59 -155.286460 0.457508 BFGS: 20 12:25:59 -155.325529 0.378106 BFGS: 21 12:25:59 -155.357351 0.298248 BFGS: 22 12:25:59 -155.382048 0.217877 BFGS: 23 12:25:59 -155.399755 0.136793 BFGS: 24 12:25:59 -155.410640 0.085033 BFGS: 25 12:26:00 -155.414974 0.061668 BFGS: 26 12:26:00 -155.415925 0.058940 BFGS: 27 12:26:00 -155.419063 0.068479 BFGS: 28 12:26:00 -155.419783 0.061581 BFGS: 29 12:26:00 -155.419977 0.049653 BFGS: 30 12:26:00 -155.420064 0.043541 BFGS: 31 12:26:00 -155.420343 0.034104 BFGS: 32 12:26:00 -155.420847 0.034948 BFGS: 33 12:26:01 -155.421764 0.057515 BFGS: 34 12:26:01 -155.422775 0.063089 BFGS: 35 12:26:01 -155.423386 0.041747 BFGS: 36 12:26:01 -155.423559 0.017037 BFGS: 37 12:26:01 -155.423594 0.004598 BFGS: 38 12:26:01 -155.423603 0.001595 BFGS: 39 12:26:01 -155.423604 0.000515 BFGS: 40 12:26:01 -155.423604 0.000081 BFGS: 41 12:26:02 -155.423604 0.000004 BFGS: 42 12:26:02 -155.423604 0.000000 BFGS: 43 12:26:02 -155.423604 0.000000 BFGS: 44 12:26:02 -155.423604 0.000000 Minimization converged after 44 steps. Maximum force component: 3.0464907645189046e-09 eV/Angstrom Maximum stress component: 3.412230531015313e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 5.00000000e-01 1.33022281e-34] [5.00000000e-01 8.97586294e-35 5.00000000e-01] [2.10982174e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.55706402e-52 9.45180154e-49] [2.41318261e-01 2.41318261e-01 0.00000000e+00] [7.58681739e-01 7.58681739e-01 8.24738142e-33] [7.58681739e-01 2.41318261e-01 5.00000000e-01] [2.41318261e-01 7.58681739e-01 5.00000000e-01] [2.55932578e-01 4.48793147e-35 2.50000000e-01] [7.44067422e-01 6.73189721e-35 2.50000000e-01] [0.00000000e+00 2.55932578e-01 7.50000000e-01] [1.45834761e-35 7.44067422e-01 7.50000000e-01] [7.44067422e-01 0.00000000e+00 7.50000000e-01] [2.55932578e-01 0.00000000e+00 7.50000000e-01] [3.02565620e-36 7.44067422e-01 2.50000000e-01] [1.41786207e-35 2.55932578e-01 2.50000000e-01] [6.51804469e-02 3.17898318e-01 0.00000000e+00] [9.34819553e-01 6.82101682e-01 2.12835650e-33] [6.82101682e-01 6.51804469e-02 5.00000000e-01] [3.17898318e-01 9.34819553e-01 5.00000000e-01] [9.34819553e-01 3.17898318e-01 5.00000000e-01] [6.51804469e-02 6.82101682e-01 5.00000000e-01] [3.17898318e-01 6.51804469e-02 0.00000000e+00] [6.82101682e-01 9.34819553e-01 4.25671299e-33]] cellpar = Cell([[8.582706563376025, 1.2530934121343226e-35, 2.6752895748560843e-32], [1.8778720384235036e-35, 8.582706563376025, -8.104424664138118e-18], [3.370591354413277e-32, -5.525751297330959e-18, 5.7913003157368115]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.75468878e-09 -2.75468878e-09 2.60118036e-27] [ 2.75468878e-09 2.75468878e-09 -2.60117143e-27] [ 2.75468878e-09 -2.75468878e-09 2.60117143e-27] [-2.75468878e-09 2.75468878e-09 -2.60118928e-27] [-1.54166478e-10 5.28950130e-32 1.42766575e-31] [ 1.54166478e-10 2.24813896e-46 2.85533151e-31] [-3.37311915e-46 -1.54166478e-10 1.45860894e-28] [ 3.37311915e-46 1.54166478e-10 -1.45860894e-28] [ 1.54166478e-10 -5.28950130e-32 1.42766575e-31] [-1.54166478e-10 -2.25358778e-46 2.85533151e-31] [ 3.37311915e-46 1.54166478e-10 -1.45004295e-28] [-3.37311915e-46 -1.54166478e-10 1.45860894e-28] [ 3.04649076e-09 -4.22727429e-10 3.98599356e-28] [-3.04649076e-09 4.22727429e-10 -3.99170423e-28] [ 4.22727429e-10 3.04649076e-09 -2.87643578e-27] [-4.22727429e-10 -3.04649076e-09 2.87672131e-27] [-3.04649076e-09 -4.22727429e-10 3.99170423e-28] [ 3.04649076e-09 4.22727429e-10 -3.98599356e-28] [-4.22727429e-10 3.04649076e-09 -2.87672131e-27] [ 4.22727429e-10 -3.04649076e-09 2.87643578e-27]] stress = [ 3.41223053e-11 3.41223053e-11 1.59499795e-11 9.14249887e-27 -4.95963943e-34 1.65709253e-50] energy per atom = -6.475983509282165 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0