element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_121_2ij_fi Parameter names: ['a', 'c/a', 'x1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.9556', '0.39637686', '0.15445561', '0.42048389', '0.6672946', '0.26609614', '0.98156786', '0.30021946', '0.2710218', '0.22266968', '0.92485531', '0.18977244'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.42048389 0.42048389 0.6672946 ] [0.26609614 0.26609614 0.98156786] [0.22266968 0.92485531 0.18977244] [0.15445561 0. 0. ] [0.30021946 0.30021946 0.2710218 ]] spacegroup = 121 cell = [[12.9556, 0, 0], [0, 12.9556, 0], [0, 0, 5.1353]] ========================================= Step Time Energy fmax BFGS: 0 13:54:30 -299.069550 4.823976 BFGS: 1 13:54:30 -304.220955 3.686534 BFGS: 2 13:54:30 -307.359958 2.796616 BFGS: 3 13:54:30 -309.255604 1.744908 BFGS: 4 13:54:30 -310.441362 1.356579 BFGS: 5 13:54:30 -311.210528 1.355859 BFGS: 6 13:54:30 -311.686258 0.930762 BFGS: 7 13:54:30 -312.116747 0.970669 BFGS: 8 13:54:30 -312.508919 0.765112 BFGS: 9 13:54:30 -312.757098 0.564075 BFGS: 10 13:54:30 -312.854855 0.432772 BFGS: 11 13:54:30 -312.933088 0.306859 BFGS: 12 13:54:31 -313.000667 0.284926 BFGS: 13 13:54:31 -313.054595 0.275382 BFGS: 14 13:54:31 -313.099842 0.288498 BFGS: 15 13:54:31 -313.149253 0.254421 BFGS: 16 13:54:31 -313.188026 0.184526 BFGS: 17 13:54:31 -313.202536 0.092879 BFGS: 18 13:54:31 -313.205380 0.073558 BFGS: 19 13:54:31 -313.206009 0.071260 BFGS: 20 13:54:31 -313.206549 0.069560 BFGS: 21 13:54:31 -313.207335 0.067227 BFGS: 22 13:54:31 -313.208384 0.064711 BFGS: 23 13:54:31 -313.210057 0.061993 BFGS: 24 13:54:31 -313.212801 0.083295 BFGS: 25 13:54:31 -313.217045 0.127440 BFGS: 26 13:54:31 -313.221714 0.149307 BFGS: 27 13:54:31 -313.226798 0.155652 BFGS: 28 13:54:31 -313.232080 0.152303 BFGS: 29 13:54:31 -313.237342 0.143316 BFGS: 30 13:54:31 -313.242409 0.131475 BFGS: 31 13:54:31 -313.247152 0.118759 BFGS: 32 13:54:31 -313.251486 0.106614 BFGS: 33 13:54:31 -313.255370 0.096056 BFGS: 34 13:54:32 -313.258794 0.087611 BFGS: 35 13:54:32 -313.261780 0.081147 BFGS: 36 13:54:32 -313.264368 0.075680 BFGS: 37 13:54:32 -313.266608 0.069088 BFGS: 38 13:54:32 -313.268543 0.056679 BFGS: 39 13:54:32 -313.269608 0.038981 BFGS: 40 13:54:32 -313.270316 0.017518 BFGS: 41 13:54:32 -313.270461 0.017391 BFGS: 42 13:54:32 -313.270480 0.017799 BFGS: 43 13:54:32 -313.270489 0.018012 BFGS: 44 13:54:32 -313.270513 0.018287 BFGS: 45 13:54:32 -313.270557 0.018353 BFGS: 46 13:54:32 -313.270655 0.017887 BFGS: 47 13:54:32 -313.270856 0.018810 BFGS: 48 13:54:32 -313.271228 0.023964 BFGS: 49 13:54:32 -313.271679 0.022468 BFGS: 50 13:54:32 -313.272083 0.011748 BFGS: 51 13:54:32 -313.272187 0.003036 BFGS: 52 13:54:32 -313.272202 0.000554 BFGS: 53 13:54:32 -313.272203 0.000202 BFGS: 54 13:54:32 -313.272203 0.000048 BFGS: 55 13:54:32 -313.272203 0.000003 BFGS: 56 13:54:32 -313.272203 0.000001 BFGS: 57 13:54:32 -313.272203 0.000000 BFGS: 58 13:54:32 -313.272203 0.000000 BFGS: 59 13:54:32 -313.272203 0.000000 BFGS: 60 13:54:32 -313.272203 0.000000 Minimization converged after 60 steps. Maximum force component: 3.094566774705656e-09 eV/Angstrom Maximum stress component: 1.6148951638185578e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.19111279e-01 4.19111279e-01 6.18556440e-01] [5.80888721e-01 5.80888721e-01 6.18556440e-01] [4.19111279e-01 5.80888721e-01 3.81443560e-01] [5.80888721e-01 4.19111279e-01 3.81443560e-01] [9.19111279e-01 9.19111279e-01 1.18556440e-01] [8.08887211e-02 8.08887211e-02 1.18556440e-01] [9.19111279e-01 8.08887211e-02 8.81443560e-01] [8.08887211e-02 9.19111279e-01 8.81443560e-01] [2.71674709e-01 2.71674709e-01 9.23920241e-01] [7.28325291e-01 7.28325291e-01 9.23920241e-01] [2.71674709e-01 7.28325291e-01 7.60797592e-02] [7.28325291e-01 2.71674709e-01 7.60797592e-02] [7.71674709e-01 7.71674709e-01 4.23920241e-01] [2.28325291e-01 2.28325291e-01 4.23920241e-01] [7.71674709e-01 2.28325291e-01 5.76079759e-01] [2.28325291e-01 7.71674709e-01 5.76079759e-01] [2.17775110e-01 9.16301061e-01 1.88838388e-01] [7.82224890e-01 8.36989389e-02 1.88838388e-01] [9.16301061e-01 7.82224890e-01 8.11161612e-01] [8.36989389e-02 2.17775110e-01 8.11161612e-01] [7.82224890e-01 9.16301061e-01 8.11161612e-01] [2.17775110e-01 8.36989389e-02 8.11161612e-01] [8.36989389e-02 7.82224890e-01 1.88838388e-01] [9.16301061e-01 2.17775110e-01 1.88838388e-01] [7.17775110e-01 4.16301061e-01 6.88838388e-01] [2.82224890e-01 5.83698939e-01 6.88838388e-01] [4.16301061e-01 2.82224890e-01 3.11161612e-01] [5.83698939e-01 7.17775110e-01 3.11161612e-01] [2.82224890e-01 4.16301061e-01 3.11161612e-01] [7.17775110e-01 5.83698939e-01 3.11161612e-01] [5.83698939e-01 2.82224890e-01 6.88838388e-01] [4.16301061e-01 7.17775110e-01 6.88838388e-01] [1.62932375e-01 1.00000000e+00 0.00000000e+00] [8.37067625e-01 1.00000000e+00 8.46103385e-37] [0.00000000e+00 8.37067625e-01 0.00000000e+00] [0.00000000e+00 1.62932375e-01 0.00000000e+00] [6.62932375e-01 5.00000000e-01 5.00000000e-01] [3.37067625e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.37067625e-01 5.00000000e-01] [5.00000000e-01 6.62932375e-01 5.00000000e-01] [2.97040700e-01 2.97040700e-01 2.27555979e-01] [7.02959300e-01 7.02959300e-01 2.27555979e-01] [2.97040700e-01 7.02959300e-01 7.72444021e-01] [7.02959300e-01 2.97040700e-01 7.72444021e-01] [7.97040700e-01 7.97040700e-01 7.27555979e-01] [2.02959300e-01 2.02959300e-01 7.27555979e-01] [7.97040700e-01 2.02959300e-01 2.72444021e-01] [2.02959300e-01 7.97040700e-01 2.72444021e-01]] cellpar = Cell([[13.280856911093709, -4.556742199333873e-36, -2.1417781822367463e-37], [-5.3941919889351476e-36, 13.280856911093704, 8.268617589750587e-19], [3.711801869725802e-36, 3.4127314112669893e-19, 5.139628151976824]]) forces = [[ 9.78083236e-10 9.78083236e-10 -3.09456677e-09] [-9.78083236e-10 -9.78083236e-10 -3.09456677e-09] [ 9.78083236e-10 -9.78083236e-10 3.09456677e-09] [-9.78083236e-10 9.78083236e-10 3.09456677e-09] [ 9.78083236e-10 9.78083236e-10 -3.09456677e-09] [-9.78083236e-10 -9.78083236e-10 -3.09456677e-09] [ 9.78083236e-10 -9.78083236e-10 3.09456677e-09] [-9.78083236e-10 9.78083236e-10 3.09456677e-09] [ 1.13017792e-09 1.13017792e-09 -1.03988133e-09] [-1.13017792e-09 -1.13017792e-09 -1.03988133e-09] [ 1.13017792e-09 -1.13017792e-09 1.03988133e-09] [-1.13017792e-09 1.13017792e-09 1.03988133e-09] [ 1.13017792e-09 1.13017792e-09 -1.03988133e-09] [-1.13017792e-09 -1.13017792e-09 -1.03988133e-09] [ 1.13017792e-09 -1.13017792e-09 1.03988133e-09] [-1.13017792e-09 1.13017792e-09 1.03988133e-09] [-1.04632276e-09 3.23173898e-10 -3.90979837e-10] [ 1.04632276e-09 -3.23173898e-10 -3.90979837e-10] [ 3.23173898e-10 1.04632276e-09 3.90979837e-10] [-3.23173898e-10 -1.04632276e-09 3.90979837e-10] [ 1.04632276e-09 3.23173898e-10 3.90979837e-10] [-1.04632276e-09 -3.23173898e-10 3.90979837e-10] [-3.23173898e-10 1.04632276e-09 -3.90979837e-10] [ 3.23173898e-10 -1.04632276e-09 -3.90979837e-10] [-1.04632276e-09 3.23173898e-10 -3.90979837e-10] [ 1.04632276e-09 -3.23173898e-10 -3.90979837e-10] [ 3.23173898e-10 1.04632276e-09 3.90979837e-10] [-3.23173898e-10 -1.04632276e-09 3.90979837e-10] [ 1.04632276e-09 3.23173898e-10 3.90979837e-10] [-1.04632276e-09 -3.23173898e-10 3.90979837e-10] [-3.23173898e-10 1.04632276e-09 -3.90979837e-10] [ 3.23173898e-10 -1.04632276e-09 -3.90979837e-10] [ 3.99426432e-10 -1.37079273e-46 -5.06806465e-31] [-3.99426432e-10 1.36978317e-46 -1.01361293e-30] [-2.61918720e-30 -3.99426432e-10 -2.58817705e-29] [-2.61918720e-30 3.99426432e-10 2.48681576e-29] [ 3.99426432e-10 6.54796800e-31 -5.06806465e-31] [-3.99426432e-10 1.36995143e-46 -7.60209697e-31] [-2.61918720e-30 -3.99426432e-10 -2.53749640e-29] [-2.29178880e-30 3.99426432e-10 2.48681576e-29] [ 3.84474010e-10 3.84474010e-10 8.24469354e-10] [-3.84474010e-10 -3.84474010e-10 8.24469354e-10] [ 3.84474010e-10 -3.84474010e-10 -8.24469354e-10] [-3.84474010e-10 3.84474010e-10 -8.24469354e-10] [ 3.84474010e-10 3.84474010e-10 8.24469354e-10] [-3.84474010e-10 -3.84474010e-10 8.24469354e-10] [ 3.84474010e-10 -3.84474010e-10 -8.24469354e-10] [-3.84474010e-10 3.84474010e-10 -8.24469354e-10]] stress = [-6.75494680e-13 -6.75494680e-13 -1.61489516e-11 1.37775813e-27 2.88923352e-33 -2.41880623e-49] energy per atom = -6.526504232408185 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0