element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF96_227_cf_e Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.289', '0.060414581', '0.2479451'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.8770549 0. 0. ] [0.18541458 0.18541458 0.18541458]] spacegroup = 227 cell = [[15.289, 0, 0], [0, 15.289, 0], [0, 0, 15.289]] ========================================= Step Time Energy fmax BFGS: 0 15:55:13 -567.261005 11.980554 BFGS: 1 15:55:13 -580.024032 4.000400 BFGS: 2 15:55:13 -589.818192 2.926562 BFGS: 3 15:55:13 -595.593975 1.631125 BFGS: 4 15:55:13 -597.933823 1.787803 BFGS: 5 15:55:13 -598.209237 1.853058 BFGS: 6 15:55:13 -598.473253 1.877386 BFGS: 7 15:55:13 -598.705165 1.880267 BFGS: 8 15:55:14 -598.932404 1.874984 BFGS: 9 15:55:14 -599.160611 1.865589 BFGS: 10 15:55:14 -599.390809 1.853693 BFGS: 11 15:55:14 -599.622890 1.840096 BFGS: 12 15:55:14 -599.856461 1.825260 BFGS: 13 15:55:14 -600.091082 1.809482 BFGS: 14 15:55:14 -600.326330 1.792964 BFGS: 15 15:55:15 -600.561811 1.775854 BFGS: 16 15:55:15 -600.797169 1.758266 BFGS: 17 15:55:15 -601.032079 1.740286 BFGS: 18 15:55:15 -601.266249 1.721987 BFGS: 19 15:55:15 -601.499417 1.703426 BFGS: 20 15:55:16 -601.731348 1.684652 BFGS: 21 15:55:16 -601.961833 1.665707 BFGS: 22 15:55:16 -602.190690 1.646624 BFGS: 23 15:55:16 -602.417757 1.627433 BFGS: 24 15:55:17 -602.642893 1.608160 BFGS: 25 15:55:17 -602.865976 1.588825 BFGS: 26 15:55:17 -603.086901 1.569447 BFGS: 27 15:55:17 -603.305578 1.550042 BFGS: 28 15:55:17 -603.521931 1.530624 BFGS: 29 15:55:17 -603.735894 1.511203 BFGS: 30 15:55:17 -603.947414 1.491790 BFGS: 31 15:55:17 -604.156444 1.472394 BFGS: 32 15:55:17 -604.362947 1.453020 BFGS: 33 15:55:17 -604.566893 1.433677 BFGS: 34 15:55:17 -604.768256 1.414368 BFGS: 35 15:55:18 -604.967016 1.395098 BFGS: 36 15:55:18 -605.163157 1.375872 BFGS: 37 15:55:18 -605.356668 1.356692 BFGS: 38 15:55:18 -605.547540 1.337561 BFGS: 39 15:55:18 -605.735766 1.318482 BFGS: 40 15:55:18 -605.921343 1.299457 BFGS: 41 15:55:18 -606.104269 1.280487 BFGS: 42 15:55:18 -606.284544 1.261574 BFGS: 43 15:55:19 -606.462168 1.242720 BFGS: 44 15:55:19 -606.637146 1.223924 BFGS: 45 15:55:19 -606.809479 1.205188 BFGS: 46 15:55:19 -606.979173 1.186514 BFGS: 47 15:55:19 -607.146233 1.167900 BFGS: 48 15:55:19 -607.310664 1.149349 BFGS: 49 15:55:19 -607.472473 1.130859 BFGS: 50 15:55:20 -607.631666 1.112433 BFGS: 51 15:55:20 -607.788252 1.094069 BFGS: 52 15:55:20 -607.942236 1.075769 BFGS: 53 15:55:20 -608.093627 1.057532 BFGS: 54 15:55:20 -608.242433 1.039358 BFGS: 55 15:55:20 -608.388663 1.021249 BFGS: 56 15:55:20 -608.532324 1.003202 BFGS: 57 15:55:20 -608.673425 0.985220 BFGS: 58 15:55:20 -608.811974 0.967301 BFGS: 59 15:55:20 -608.947981 0.949446 BFGS: 60 15:55:20 -609.081454 0.931655 BFGS: 61 15:55:21 -609.212401 0.913928 BFGS: 62 15:55:21 -609.340833 0.896264 BFGS: 63 15:55:21 -609.466758 0.878664 BFGS: 64 15:55:21 -609.590184 0.861127 BFGS: 65 15:55:21 -609.711121 0.843654 BFGS: 66 15:55:21 -609.829578 0.826244 BFGS: 67 15:55:21 -609.945564 0.808897 BFGS: 68 15:55:21 -610.059088 0.791614 BFGS: 69 15:55:21 -610.170158 0.774394 BFGS: 70 15:55:21 -610.278785 0.757237 BFGS: 71 15:55:21 -610.384978 0.740142 BFGS: 72 15:55:22 -610.488744 0.723111 BFGS: 73 15:55:22 -610.590094 0.706142 BFGS: 74 15:55:22 -610.689036 0.689236 BFGS: 75 15:55:22 -610.785580 0.672392 BFGS: 76 15:55:22 -610.879734 0.655611 BFGS: 77 15:55:22 -610.971508 0.638892 BFGS: 78 15:55:22 -611.060911 0.622235 BFGS: 79 15:55:23 -611.147951 0.605640 BFGS: 80 15:55:23 -611.232638 0.589107 BFGS: 81 15:55:23 -611.314981 0.572636 BFGS: 82 15:55:23 -611.394989 0.556226 BFGS: 83 15:55:23 -611.472670 0.539879 BFGS: 84 15:55:23 -611.548034 0.523592 BFGS: 85 15:55:23 -611.621089 0.507367 BFGS: 86 15:55:23 -611.691846 0.491203 BFGS: 87 15:55:23 -611.760311 0.475101 BFGS: 88 15:55:24 -611.826496 0.459059 BFGS: 89 15:55:24 -611.890407 0.443078 BFGS: 90 15:55:24 -611.952055 0.427159 BFGS: 91 15:55:24 -612.011448 0.411299 BFGS: 92 15:55:24 -612.068595 0.395501 BFGS: 93 15:55:24 -612.123505 0.379763 BFGS: 94 15:55:24 -612.176187 0.364085 BFGS: 95 15:55:24 -612.226650 0.348468 BFGS: 96 15:55:24 -612.274902 0.332910 BFGS: 97 15:55:24 -612.320952 0.317413 BFGS: 98 15:55:24 -612.364809 0.301976 BFGS: 99 15:55:24 -612.406482 0.286599 BFGS: 100 15:55:25 -612.445980 0.271282 BFGS: 101 15:55:25 -612.483311 0.256025 BFGS: 102 15:55:25 -612.518485 0.240827 BFGS: 103 15:55:25 -612.551509 0.225689 BFGS: 104 15:55:25 -612.582394 0.210611 BFGS: 105 15:55:25 -612.611146 0.195593 BFGS: 106 15:55:25 -612.637777 0.180634 BFGS: 107 15:55:25 -612.662293 0.165734 BFGS: 108 15:55:25 -612.684704 0.150895 BFGS: 109 15:55:25 -612.705019 0.136115 BFGS: 110 15:55:26 -612.723246 0.121395 BFGS: 111 15:55:26 -612.739394 0.106735 BFGS: 112 15:55:26 -612.753473 0.092135 BFGS: 113 15:55:26 -612.765490 0.077596 BFGS: 114 15:55:26 -612.775456 0.063119 BFGS: 115 15:55:26 -612.783379 0.048703 BFGS: 116 15:55:26 -612.789268 0.034351 BFGS: 117 15:55:27 -612.793132 0.020065 BFGS: 118 15:55:27 -612.794983 0.005852 BFGS: 119 15:55:27 -612.795164 0.002880 BFGS: 120 15:55:27 -612.795164 0.002539 BFGS: 121 15:55:27 -612.795165 0.000049 BFGS: 122 15:55:27 -612.795165 0.000012 BFGS: 123 15:55:27 -612.795165 0.000001 BFGS: 124 15:55:27 -612.795165 0.000000 BFGS: 125 15:55:27 -612.795165 0.000000 Minimization converged after 125 steps. Maximum force component: 1.7556001637974089e-09 eV/Angstrom Maximum stress component: 3.142052502640917e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [8.94135841e-01 5.80926431e-17 5.80926431e-17] [1.05864159e-01 5.00000000e-01 5.00000000e-01] [6.05864159e-01 5.00000000e-01 5.80926431e-17] [3.94135841e-01 5.80926431e-17 5.00000000e-01] [6.99768543e-33 8.94135841e-01 5.80926431e-17] [5.00000000e-01 1.05864159e-01 5.00000000e-01] [7.70391536e-33 6.05864159e-01 5.00000000e-01] [5.00000000e-01 3.94135841e-01 5.80926431e-17] [0.00000000e+00 5.80926431e-17 8.94135841e-01] [5.00000000e-01 5.00000000e-01 1.05864159e-01] [5.00000000e-01 5.80926431e-17 6.05864159e-01] [0.00000000e+00 5.00000000e-01 3.94135841e-01] [7.50000000e-01 1.44135841e-01 7.50000000e-01] [2.50000000e-01 3.55864159e-01 2.50000000e-01] [2.50000000e-01 8.55864159e-01 7.50000000e-01] [7.50000000e-01 6.44135841e-01 2.50000000e-01] [6.44135841e-01 2.50000000e-01 7.50000000e-01] [8.55864159e-01 7.50000000e-01 2.50000000e-01] [3.55864159e-01 2.50000000e-01 2.50000000e-01] [1.44135841e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 8.55864159e-01] [2.50000000e-01 7.50000000e-01 6.44135841e-01] [7.50000000e-01 7.50000000e-01 1.44135841e-01] [2.50000000e-01 2.50000000e-01 3.55864159e-01] [6.44135841e-01 7.50000000e-01 2.50000000e-01] [8.55864159e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 6.44135841e-01 7.50000000e-01] [7.50000000e-01 8.55864159e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 6.44135841e-01] [2.50000000e-01 7.50000000e-01 8.55864159e-01] [0.00000000e+00 3.94135841e-01 5.00000000e-01] [5.00000000e-01 6.05864159e-01 5.80926431e-17] [6.05864159e-01 5.80926431e-17 5.00000000e-01] [3.94135841e-01 5.00000000e-01 5.80926431e-17] [5.00000000e-01 5.80926431e-17 3.94135841e-01] [0.00000000e+00 5.00000000e-01 6.05864159e-01] [8.94135841e-01 5.00000000e-01 5.00000000e-01] [1.05864159e-01 5.80926431e-17 5.80926431e-17] [6.48405718e-33 1.05864159e-01 5.80926431e-17] [5.00000000e-01 8.94135841e-01 5.00000000e-01] [3.55864159e-01 7.50000000e-01 7.50000000e-01] [1.44135841e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 3.55864159e-01] [2.50000000e-01 2.50000000e-01 1.44135841e-01] [2.50000000e-01 1.44135841e-01 2.50000000e-01] [7.50000000e-01 3.55864159e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 8.94135841e-01] [1.20052316e-32 5.80926431e-17 1.05864159e-01] [1.83017537e-01 1.83017537e-01 1.83017537e-01] [8.16982463e-01 3.16982463e-01 6.83017537e-01] [3.16982463e-01 6.83017537e-01 8.16982463e-01] [6.83017537e-01 8.16982463e-01 3.16982463e-01] [9.33017537e-01 4.33017537e-01 5.66982463e-01] [6.69824625e-02 6.69824625e-02 6.69824625e-02] [4.33017537e-01 5.66982463e-01 9.33017537e-01] [5.66982463e-01 9.33017537e-01 4.33017537e-01] [4.33017537e-01 9.33017537e-01 5.66982463e-01] [9.33017537e-01 5.66982463e-01 4.33017537e-01] [5.66982463e-01 4.33017537e-01 9.33017537e-01] [3.16982463e-01 8.16982463e-01 6.83017537e-01] [8.16982463e-01 6.83017537e-01 3.16982463e-01] [6.83017537e-01 3.16982463e-01 8.16982463e-01] [1.83017537e-01 6.83017537e-01 6.83017537e-01] [8.16982463e-01 8.16982463e-01 1.83017537e-01] [3.16982463e-01 1.83017537e-01 3.16982463e-01] [9.33017537e-01 9.33017537e-01 6.69824625e-02] [6.69824625e-02 5.66982463e-01 5.66982463e-01] [4.33017537e-01 6.69824625e-02 4.33017537e-01] [4.33017537e-01 4.33017537e-01 6.69824625e-02] [9.33017537e-01 6.69824625e-02 9.33017537e-01] [3.16982463e-01 3.16982463e-01 1.83017537e-01] [8.16982463e-01 1.83017537e-01 8.16982463e-01] [6.83017537e-01 1.83017537e-01 6.83017537e-01] [1.83017537e-01 8.16982463e-01 8.16982463e-01] [5.66982463e-01 6.69824625e-02 5.66982463e-01] [6.69824625e-02 9.33017537e-01 9.33017537e-01] [6.69824625e-02 4.33017537e-01 4.33017537e-01] [1.83017537e-01 3.16982463e-01 3.16982463e-01] [6.83017537e-01 6.83017537e-01 1.83017537e-01] [5.66982463e-01 5.66982463e-01 6.69824625e-02]] cellpar = Cell([[16.2092466613001, -1.0797234902496e-31, -2.6569056516441076e-32], [-6.626521439100487e-35, 16.2092466613001, 3.872201746564012e-18], [2.650933049289667e-32, 3.872201746563991e-18, 16.2092466613001]]) forces = [[-5.86063546e-30 1.06557008e-30 4.26228033e-30] [ 2.93031773e-30 -1.59835512e-30 -7.99177562e-30] [-1.39856073e-29 -8.79095318e-30 8.52456066e-30] [ 3.99588781e-30 -3.72949529e-30 3.72949529e-30] [ 2.39753269e-30 -3.72949529e-30 -2.39753269e-30] [ 6.39342050e-30 1.17212709e-29 1.01229158e-29] [ 5.32785041e-31 -5.86063546e-30 6.92620554e-30] [-5.86063546e-30 4.79506537e-30 2.66392521e-30] [ 1.33196260e-30 -1.86474764e-30 5.32785041e-31] [-1.11884859e-29 2.66392521e-30 4.26228033e-30] [-5.32785041e-31 -5.32785041e-31 -1.06557008e-29] [ 1.59835512e-30 5.86063546e-30 2.13114017e-30] [-4.52867285e-30 1.59835512e-30 3.19671025e-30] [-2.66392521e-30 -5.59424293e-30 1.14548784e-29] [ 3.19671025e-30 -7.45899058e-30 -7.45899058e-30] [-8.52456066e-30 5.32785041e-30 4.79506537e-30] [-1.75560016e-09 -2.66392521e-31 -5.32785041e-31] [ 1.75560016e-09 -8.32476627e-31 3.61607035e-30] [ 1.75560016e-09 -1.12384345e-30 -2.26433643e-30] [-1.75560016e-09 2.66392521e-31 -1.33196260e-30] [-8.79095318e-30 -1.75560016e-09 -4.10768137e-28] [-2.39753269e-30 1.75560016e-09 4.18060632e-28] [ 8.52456066e-30 1.75560016e-09 4.15130315e-28] [-3.39650464e-30 -1.75560016e-09 -4.17394651e-28] [ 2.66392521e-31 -4.16995062e-28 -1.75560016e-09] [ 3.52970090e-30 4.12899277e-28 1.75560016e-09] [-2.59732708e-30 4.12865978e-28 1.75560016e-09] [-3.19671025e-30 -4.21523735e-28 -1.75560016e-09] [ 2.13114017e-30 -1.75560016e-09 -4.14863922e-28] [ 3.19671025e-30 1.75560016e-09 4.12999175e-28] [ 2.03124297e-30 1.75560016e-09 4.13898249e-28] [ 7.17708995e-45 -1.75560016e-09 -4.11400819e-28] [-1.75560016e-09 2.93031773e-30 2.66392521e-31] [ 1.75560016e-09 -8.12497188e-30 2.66392521e-31] [ 1.75560016e-09 -4.79506537e-30 3.72949529e-30] [-1.75560016e-09 2.76382240e-30 -6.12702798e-30] [ 2.87118741e-42 4.18327025e-28 1.75560016e-09] [-3.86269155e-30 -4.14697427e-28 -1.75560016e-09] [ 1.59835512e-30 -4.18060632e-28 -1.75560016e-09] [-3.72949529e-30 4.16728670e-28 1.75560016e-09] [-1.75560016e-09 2.13114017e-30 2.13114017e-30] [ 1.75560016e-09 -6.65981302e-30 -6.12702798e-30] [-7.05940180e-30 -1.75560016e-09 -4.16329081e-28] [-4.39547659e-30 1.75560016e-09 4.15030417e-28] [ 4.26228033e-30 -4.15529903e-28 -1.75560016e-09] [ 5.32785041e-31 4.21923324e-28 1.75560016e-09] [-2.59732708e-30 -1.75560016e-09 -4.19092903e-28] [-3.72949529e-30 1.75560016e-09 4.12199997e-28] [ 1.75560016e-09 -2.99691586e-30 -7.09270086e-30] [-1.75560016e-09 4.52867285e-30 -2.93031773e-30] [-8.79095318e-30 -4.17261455e-28 -1.75560016e-09] [ 1.46515886e-30 4.14863922e-28 1.75560016e-09] [-1.75560016e-09 1.06557008e-30 5.32785041e-31] [ 1.75560016e-09 -4.94491117e-30 -3.76279436e-30] [-7.99177562e-31 1.75560016e-09 4.19392595e-28] [ 3.72949529e-30 -1.75560016e-09 -4.19874391e-28] [ 1.75560016e-09 5.32785041e-31 -6.65981302e-30] [-1.75560016e-09 6.21027564e-30 1.99794391e-31] [ 5.06145789e-30 4.19658988e-28 1.75560016e-09] [ 2.66392521e-30 -4.15130315e-28 -1.75560016e-09] [-3.19671025e-30 -1.75560016e-09 -4.17527847e-28] [-5.86063546e-30 1.75560016e-09 4.16195885e-28] [-2.66392521e-30 -4.25786016e-28 -1.75560016e-09] [-5.32785041e-30 4.13398763e-28 1.75560016e-09] [ 1.67815690e-10 1.67815690e-10 1.67815690e-10] [-1.67815690e-10 -1.67815690e-10 1.67815690e-10] [-1.67815690e-10 1.67815690e-10 -1.67815690e-10] [ 1.67815690e-10 -1.67815690e-10 -1.67815690e-10] [ 1.67815690e-10 1.67815690e-10 -1.67815690e-10] [-1.67815690e-10 -1.67815690e-10 -1.67815690e-10] [ 1.67815690e-10 -1.67815690e-10 1.67815690e-10] [-1.67815690e-10 1.67815690e-10 1.67815690e-10] [ 1.67815690e-10 1.67815690e-10 -1.67815690e-10] [ 1.67815690e-10 -1.67815690e-10 1.67815690e-10] [-1.67815690e-10 1.67815690e-10 1.67815690e-10] [-1.67815690e-10 -1.67815690e-10 1.67815690e-10] [-1.67815690e-10 1.67815690e-10 -1.67815690e-10] [ 1.67815690e-10 -1.67815690e-10 -1.67815690e-10] [ 1.67815690e-10 1.67815690e-10 1.67815690e-10] [-1.67815690e-10 -1.67815690e-10 1.67815690e-10] [-1.67815690e-10 1.67815690e-10 -1.67815690e-10] [ 1.67815690e-10 1.67815690e-10 -1.67815690e-10] [-1.67815690e-10 -1.67815690e-10 -1.67815690e-10] [ 1.67815690e-10 -1.67815690e-10 1.67815690e-10] [ 1.67815690e-10 1.67815690e-10 -1.67815690e-10] [ 1.67815690e-10 -1.67815690e-10 1.67815690e-10] [-1.67815690e-10 -1.67815690e-10 1.67815690e-10] [-1.67815690e-10 1.67815690e-10 -1.67815690e-10] [ 1.67815690e-10 1.67815690e-10 1.67815690e-10] [ 1.67815690e-10 -1.67815690e-10 -1.67815690e-10] [-1.67815690e-10 -1.67815690e-10 -1.67815690e-10] [-1.67815690e-10 1.67815690e-10 1.67815690e-10] [-1.67815690e-10 1.67815690e-10 1.67815690e-10] [ 1.67815690e-10 -1.67815690e-10 -1.67815690e-10] [ 1.67815690e-10 1.67815690e-10 1.67815690e-10] [-1.67815690e-10 -1.67815690e-10 -1.67815690e-10]] stress = [-3.14205250e-11 -3.14205250e-11 -3.14205250e-11 -2.86231818e-30 -1.00081433e-33 -2.46239935e-52] energy per atom = -6.383282972580168 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0