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 17:19:32 -567.261005 11.980554 BFGS: 1 17:19:34 -580.024032 4.000400 BFGS: 2 17:19:36 -589.818192 2.926562 BFGS: 3 17:19:36 -595.593975 1.631125 BFGS: 4 17:19:37 -597.933823 1.787803 BFGS: 5 17:19:38 -598.209237 1.853058 BFGS: 6 17:19:38 -598.473253 1.877386 BFGS: 7 17:19:39 -598.705165 1.880267 BFGS: 8 17:19:40 -598.932404 1.874984 BFGS: 9 17:19:40 -599.160611 1.865589 BFGS: 10 17:19:42 -599.390809 1.853693 BFGS: 11 17:19:43 -599.622890 1.840096 BFGS: 12 17:19:45 -599.856461 1.825260 BFGS: 13 17:19:46 -600.091082 1.809482 BFGS: 14 17:19:48 -600.326330 1.792964 BFGS: 15 17:19:50 -600.561811 1.775854 BFGS: 16 17:19:52 -600.797169 1.758266 BFGS: 17 17:19:54 -601.032079 1.740286 BFGS: 18 17:19:55 -601.266249 1.721987 BFGS: 19 17:19:55 -601.499417 1.703426 BFGS: 20 17:19:56 -601.731348 1.684652 BFGS: 21 17:19:56 -601.961833 1.665707 BFGS: 22 17:19:57 -602.190690 1.646624 BFGS: 23 17:19:57 -602.417757 1.627433 BFGS: 24 17:19:58 -602.642893 1.608160 BFGS: 25 17:19:59 -602.865976 1.588825 BFGS: 26 17:20:00 -603.086901 1.569447 BFGS: 27 17:20:01 -603.305578 1.550042 BFGS: 28 17:20:01 -603.521931 1.530624 BFGS: 29 17:20:02 -603.735894 1.511203 BFGS: 30 17:20:02 -603.947414 1.491790 BFGS: 31 17:20:03 -604.156444 1.472394 BFGS: 32 17:20:04 -604.362947 1.453020 BFGS: 33 17:20:05 -604.566893 1.433677 BFGS: 34 17:20:06 -604.768256 1.414368 BFGS: 35 17:20:06 -604.967016 1.395098 BFGS: 36 17:20:07 -605.163157 1.375872 BFGS: 37 17:20:08 -605.356668 1.356692 BFGS: 38 17:20:09 -605.547540 1.337561 BFGS: 39 17:20:11 -605.735766 1.318482 BFGS: 40 17:20:12 -605.921343 1.299457 BFGS: 41 17:20:12 -606.104269 1.280487 BFGS: 42 17:20:13 -606.284544 1.261574 BFGS: 43 17:20:13 -606.462168 1.242720 BFGS: 44 17:20:14 -606.637146 1.223924 BFGS: 45 17:20:15 -606.809479 1.205188 BFGS: 46 17:20:16 -606.979173 1.186514 BFGS: 47 17:20:17 -607.146233 1.167900 BFGS: 48 17:20:17 -607.310664 1.149349 BFGS: 49 17:20:18 -607.472473 1.130859 BFGS: 50 17:20:19 -607.631666 1.112433 BFGS: 51 17:20:20 -607.788252 1.094069 BFGS: 52 17:20:22 -607.942236 1.075769 BFGS: 53 17:20:24 -608.093627 1.057532 BFGS: 54 17:20:25 -608.242433 1.039358 BFGS: 55 17:20:25 -608.388663 1.021249 BFGS: 56 17:20:26 -608.532324 1.003202 BFGS: 57 17:20:26 -608.673425 0.985220 BFGS: 58 17:20:27 -608.811974 0.967301 BFGS: 59 17:20:27 -608.947981 0.949446 BFGS: 60 17:20:27 -609.081454 0.931655 BFGS: 61 17:20:28 -609.212401 0.913928 BFGS: 62 17:20:29 -609.340833 0.896264 BFGS: 63 17:20:30 -609.466758 0.878664 BFGS: 64 17:20:31 -609.590184 0.861127 BFGS: 65 17:20:31 -609.711121 0.843654 BFGS: 66 17:20:31 -609.829578 0.826244 BFGS: 67 17:20:32 -609.945564 0.808897 BFGS: 68 17:20:33 -610.059088 0.791614 BFGS: 69 17:20:33 -610.170158 0.774394 BFGS: 70 17:20:34 -610.278785 0.757237 BFGS: 71 17:20:34 -610.384978 0.740142 BFGS: 72 17:20:35 -610.488744 0.723111 BFGS: 73 17:20:36 -610.590094 0.706142 BFGS: 74 17:20:36 -610.689036 0.689236 BFGS: 75 17:20:37 -610.785580 0.672392 BFGS: 76 17:20:38 -610.879734 0.655611 BFGS: 77 17:20:40 -610.971508 0.638892 BFGS: 78 17:20:43 -611.060911 0.622235 BFGS: 79 17:20:45 -611.147951 0.605640 BFGS: 80 17:20:48 -611.232638 0.589107 BFGS: 81 17:20:50 -611.314981 0.572636 BFGS: 82 17:20:51 -611.394989 0.556226 BFGS: 83 17:20:52 -611.472670 0.539879 BFGS: 84 17:20:54 -611.548034 0.523592 BFGS: 85 17:20:56 -611.621089 0.507367 BFGS: 86 17:20:56 -611.691846 0.491203 BFGS: 87 17:20:58 -611.760311 0.475101 BFGS: 88 17:20:58 -611.826496 0.459059 BFGS: 89 17:20:58 -611.890407 0.443078 BFGS: 90 17:20:58 -611.952055 0.427159 BFGS: 91 17:20:58 -612.011448 0.411299 BFGS: 92 17:20:58 -612.068595 0.395501 BFGS: 93 17:20:58 -612.123505 0.379763 BFGS: 94 17:20:58 -612.176187 0.364085 BFGS: 95 17:20:59 -612.226650 0.348468 BFGS: 96 17:20:59 -612.274902 0.332910 BFGS: 97 17:20:59 -612.320952 0.317413 BFGS: 98 17:20:59 -612.364809 0.301976 BFGS: 99 17:20:59 -612.406482 0.286599 BFGS: 100 17:21:00 -612.445980 0.271282 BFGS: 101 17:21:00 -612.483311 0.256025 BFGS: 102 17:21:00 -612.518485 0.240827 BFGS: 103 17:21:00 -612.551509 0.225689 BFGS: 104 17:21:00 -612.582394 0.210611 BFGS: 105 17:21:00 -612.611146 0.195593 BFGS: 106 17:21:00 -612.637777 0.180634 BFGS: 107 17:21:01 -612.662293 0.165734 BFGS: 108 17:21:01 -612.684704 0.150895 BFGS: 109 17:21:01 -612.705019 0.136115 BFGS: 110 17:21:01 -612.723246 0.121395 BFGS: 111 17:21:02 -612.739394 0.106735 BFGS: 112 17:21:03 -612.753473 0.092135 BFGS: 113 17:21:03 -612.765490 0.077596 BFGS: 114 17:21:04 -612.775456 0.063119 BFGS: 115 17:21:05 -612.783379 0.048703 BFGS: 116 17:21:05 -612.789268 0.034351 BFGS: 117 17:21:06 -612.793132 0.020065 BFGS: 118 17:21:06 -612.794983 0.005852 BFGS: 119 17:21:06 -612.795164 0.002880 BFGS: 120 17:21:07 -612.795164 0.002539 BFGS: 121 17:21:07 -612.795165 0.000049 BFGS: 122 17:21:07 -612.795165 0.000012 BFGS: 123 17:21:08 -612.795165 0.000001 BFGS: 124 17:21:08 -612.795165 0.000000 BFGS: 125 17:21:08 -612.795165 0.000000 Minimization converged after 125 steps. Maximum force component: 1.7556139497894326e-09 eV/Angstrom Maximum stress component: 3.1421125722041126e-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] [0.00000000e+00 8.94135841e-01 5.80926431e-17] [5.00000000e-01 1.05864159e-01 5.00000000e-01] [0.00000000e+00 6.05864159e-01 5.00000000e-01] [5.00000000e-01 3.94135841e-01 5.80926431e-17] [5.72739909e-33 5.80926431e-17 8.94135841e-01] [5.00000000e-01 5.00000000e-01 1.05864159e-01] [5.00000000e-01 5.80926431e-17 6.05864159e-01] [2.89080986e-33 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] [9.79759547e-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] [0.00000000e+00 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([[16.209246661300092, 1.0202219595189072e-31, 1.242995759752257e-31], [3.7124234241295385e-32, 16.209246661300092, 3.808617569483746e-17], [1.7180498749763198e-32, 3.808617569483746e-17, 16.209246661300092]]) forces = [[ 1.33196260e-30 2.66392521e-31 7.45899058e-30] [ 6.99280367e-30 3.76279436e-30 -3.32990651e-31] [-5.59424293e-30 8.79095318e-30 -1.42519999e-29] [ 3.99588781e-31 -1.73155138e-30 4.12908407e-30] [ 2.66392521e-31 -7.99177562e-30 5.32785041e-31] [ 1.62499438e-29 -2.93031773e-30 5.72743920e-30] [-3.72949529e-30 -3.72949529e-30 -3.72949529e-30] [ 1.34878541e-62 2.93031773e-30 6.39342050e-30] [-2.73052334e-30 -7.92517749e-30 -8.65775692e-31] [-3.19671025e-30 1.14548784e-29 1.46515886e-30] [ 3.46310277e-30 5.32785041e-30 5.32785041e-31] [-2.93031773e-30 2.13114017e-30 7.32579432e-30] [ 1.19876634e-30 1.33196260e-30 8.25816814e-30] [ 7.19259806e-30 -2.39753269e-30 -4.26228033e-30] [-3.59629903e-30 -5.59424293e-30 -8.92414944e-30] [ 1.06557008e-30 2.13114017e-30 3.72949529e-30] [-1.75561395e-09 -4.62857005e-30 1.51510746e-30] [ 1.75561395e-09 3.99588781e-31 2.86371960e-30] [ 1.75561395e-09 -1.39856073e-30 4.09578501e-30] [-1.75561395e-09 1.38524111e-29 -9.59013075e-30] [-7.32579432e-30 -1.75561395e-09 -4.12216092e-27] [-2.33093456e-30 1.75561395e-09 4.12229411e-27] [ 3.59629903e-30 1.75561395e-09 4.10684335e-27] [ 6.36012143e-30 -1.75561395e-09 -4.11963019e-27] [-5.46104667e-30 -4.12269370e-27 -1.75561395e-09] [ 9.32373822e-31 4.12029617e-27 1.75561395e-09] [-3.86269155e-30 4.13318291e-27 1.75561395e-09] [-2.26433643e-30 -4.11899751e-27 -1.75561395e-09] [ 2.13114017e-30 -1.75561395e-09 -4.12935352e-27] [ 1.59835512e-29 1.75561395e-09 4.11976339e-27] [ 1.23206541e-30 1.75561395e-09 4.12244396e-27] [-6.39342050e-30 -1.75561395e-09 -4.13041909e-27] [-1.75561395e-09 5.32785041e-31 5.32785041e-31] [ 1.75561395e-09 -1.06557008e-29 7.99177562e-30] [ 1.75561395e-09 -2.13114017e-30 -3.19671025e-30] [-1.75561395e-09 1.41188036e-29 -9.10729430e-30] [ 4.26228033e-30 4.12402567e-27 1.75561395e-09] [ 6.39342050e-30 -4.12715578e-27 -1.75561395e-09] [ 4.79506537e-30 -4.12242731e-27 -1.75561395e-09] [-1.06557008e-30 4.12349288e-27 1.75561395e-09] [-1.75561395e-09 -2.66392521e-30 5.86063546e-30] [ 1.75561395e-09 -1.11884859e-29 1.75819064e-29] [-1.04559064e-29 -1.75561395e-09 -4.10264767e-27] [ 5.99383172e-30 1.75561395e-09 4.12355948e-27] [-1.86474764e-30 -4.12009638e-27 -1.75561395e-09] [-1.26536447e-30 4.13428178e-27 1.75561395e-09] [ 2.88036913e-30 -1.75561395e-09 -4.12589041e-27] [ 3.82939249e-30 1.75561395e-09 4.12172803e-27] [ 1.75561395e-09 -1.19876634e-30 -1.23206541e-30] [-1.75561395e-09 1.46515886e-30 -3.92928968e-30] [-2.73052334e-30 -4.12282690e-27 -1.75561395e-09] [-7.32579432e-30 4.12975311e-27 1.75561395e-09] [-1.75561395e-09 1.93134578e-30 6.92620554e-30] [ 1.75561395e-09 -5.99383172e-31 -1.05225046e-29] [ 2.43083175e-30 1.75561395e-09 4.12569062e-27] [-5.79403733e-30 -1.75561395e-09 -4.13221724e-27] [ 1.75561395e-09 -2.93031773e-30 2.66392521e-30] [-1.75561395e-09 -7.32579432e-31 1.75819064e-29] [-6.39342050e-30 4.12615681e-27 1.75561395e-09] [-2.13114017e-30 -4.12082896e-27 -1.75561395e-09] [-5.32785041e-31 -1.75561395e-09 -4.13308301e-27] [-1.59835512e-30 1.75561395e-09 4.13361580e-27] [-6.65981302e-32 -4.12219422e-27 -1.75561395e-09] [-3.66289716e-30 4.12682279e-27 1.75561395e-09] [ 1.67717602e-10 1.67717602e-10 1.67717602e-10] [-1.67717602e-10 -1.67717602e-10 1.67717602e-10] [-1.67717602e-10 1.67717602e-10 -1.67717602e-10] [ 1.67717602e-10 -1.67717602e-10 -1.67717602e-10] [ 1.67717602e-10 1.67717602e-10 -1.67717602e-10] [-1.67717602e-10 -1.67717602e-10 -1.67717602e-10] [ 1.67717602e-10 -1.67717602e-10 1.67717602e-10] [-1.67717602e-10 1.67717602e-10 1.67717602e-10] [ 1.67717602e-10 1.67717602e-10 -1.67717602e-10] [ 1.67717602e-10 -1.67717602e-10 1.67717602e-10] [-1.67717602e-10 1.67717602e-10 1.67717602e-10] [-1.67717602e-10 -1.67717602e-10 1.67717602e-10] [-1.67717602e-10 1.67717602e-10 -1.67717602e-10] [ 1.67717602e-10 -1.67717602e-10 -1.67717602e-10] [ 1.67717602e-10 1.67717602e-10 1.67717602e-10] [-1.67717602e-10 -1.67717602e-10 1.67717602e-10] [-1.67717602e-10 1.67717602e-10 -1.67717602e-10] [ 1.67717602e-10 1.67717602e-10 -1.67717602e-10] [-1.67717602e-10 -1.67717602e-10 -1.67717602e-10] [ 1.67717602e-10 -1.67717602e-10 1.67717602e-10] [ 1.67717602e-10 1.67717602e-10 -1.67717602e-10] [ 1.67717602e-10 -1.67717602e-10 1.67717602e-10] [-1.67717602e-10 -1.67717602e-10 1.67717602e-10] [-1.67717602e-10 1.67717602e-10 -1.67717602e-10] [ 1.67717602e-10 1.67717602e-10 1.67717602e-10] [ 1.67717602e-10 -1.67717602e-10 -1.67717602e-10] [-1.67717602e-10 -1.67717602e-10 -1.67717602e-10] [-1.67717602e-10 1.67717602e-10 1.67717602e-10] [-1.67717602e-10 1.67717602e-10 1.67717602e-10] [ 1.67717602e-10 -1.67717602e-10 -1.67717602e-10] [ 1.67717602e-10 1.67717602e-10 1.67717602e-10] [-1.67717602e-10 -1.67717602e-10 -1.67717602e-10]] stress = [-3.14211257e-11 -3.14211257e-11 -3.14211257e-11 -1.43127226e-26 1.00081433e-33 2.34583311e-49] energy per atom = -6.383282972580165 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0