element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_167_d3e_f Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.495835', '0.43159045', '0.020579551', '0.68021076', '0.53326218', '0.13879863', '0.97185949', '0.5430304'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.22942045 0. 0.25 ] [0.56978924 0. 0.25 ] [0.71673782 0. 0.25 ] [0.25423579 0.34153244 0.38456284]] spacegroup = 167 cell = [[18.4958, 0, 0], [-9.2479, 16.017832663316, 0], [0, 0, 7.9826]] ========================================= Step Time Energy fmax BFGS: 0 16:53:50 -1402.852793 1.855263 BFGS: 1 16:53:50 -1404.754280 1.004206 BFGS: 2 16:53:50 -1405.304521 0.488346 BFGS: 3 16:53:50 -1405.520197 0.303127 BFGS: 4 16:53:52 -1405.628620 0.268159 BFGS: 5 16:53:52 -1405.687906 0.245212 BFGS: 6 16:53:53 -1405.734249 0.192224 BFGS: 7 16:53:54 -1405.778308 0.220387 BFGS: 8 16:53:56 -1405.799334 0.238575 BFGS: 9 16:53:56 -1405.805762 0.246266 BFGS: 10 16:53:57 -1405.809223 0.251180 BFGS: 11 16:53:58 -1405.814633 0.260775 BFGS: 12 16:53:59 -1405.824007 0.278444 BFGS: 13 16:54:00 -1405.835447 0.294715 BFGS: 14 16:54:00 -1405.842626 0.305067 BFGS: 15 16:54:01 -1405.852413 0.309584 BFGS: 16 16:54:01 -1405.861065 0.308859 BFGS: 17 16:54:02 -1405.869647 0.304534 BFGS: 18 16:54:02 -1405.878172 0.298420 BFGS: 19 16:54:03 -1405.886899 0.291632 BFGS: 20 16:54:03 -1405.896479 0.284647 BFGS: 21 16:54:04 -1405.906143 0.277628 BFGS: 22 16:54:04 -1405.916286 0.270639 BFGS: 23 16:54:05 -1405.926723 0.263692 BFGS: 24 16:54:06 -1405.937424 0.256791 BFGS: 25 16:54:07 -1405.948246 0.249932 BFGS: 26 16:54:07 -1405.959098 0.243108 BFGS: 27 16:54:08 -1405.970033 0.236326 BFGS: 28 16:54:09 -1405.980932 0.229575 BFGS: 29 16:54:10 -1405.991991 0.222856 BFGS: 30 16:54:12 -1406.009148 0.216569 BFGS: 31 16:54:12 -1406.019598 0.209913 BFGS: 32 16:54:13 -1406.030189 0.203638 BFGS: 33 16:54:13 -1406.040432 0.199383 BFGS: 34 16:54:13 -1406.050473 0.194640 BFGS: 35 16:54:14 -1406.060514 0.189474 BFGS: 36 16:54:14 -1406.069817 0.183938 BFGS: 37 16:54:15 -1406.079137 0.178084 BFGS: 38 16:54:15 -1406.088066 0.171949 BFGS: 39 16:54:16 -1406.096911 0.165571 BFGS: 40 16:54:17 -1406.105252 0.158994 BFGS: 41 16:54:18 -1406.113232 0.152229 BFGS: 42 16:54:19 -1406.120785 0.145305 BFGS: 43 16:54:19 -1406.128064 0.138244 BFGS: 44 16:54:20 -1406.135103 0.131065 BFGS: 45 16:54:20 -1406.141644 0.123780 BFGS: 46 16:54:22 -1406.147706 0.116407 BFGS: 47 16:54:23 -1406.153613 0.108957 BFGS: 48 16:54:24 -1406.158855 0.101439 BFGS: 49 16:54:24 -1406.163830 0.093866 BFGS: 50 16:54:25 -1406.168515 0.086491 BFGS: 51 16:54:26 -1406.172705 0.080129 BFGS: 52 16:54:27 -1406.176369 0.073780 BFGS: 53 16:54:28 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BFGS: 9981 17:46:08 -1406.211935 0.000000 BFGS: 9982 17:46:08 -1406.211927 0.000000 BFGS: 9983 17:46:08 -1406.211929 0.000000 BFGS: 9984 17:46:08 -1406.211929 0.000000 BFGS: 9985 17:46:08 -1406.211926 0.000000 BFGS: 9986 17:46:08 -1406.211929 0.000000 BFGS: 9987 17:46:08 -1406.211926 0.000000 BFGS: 9988 17:46:08 -1406.211929 0.000000 BFGS: 9989 17:46:08 -1406.211926 0.000000 BFGS: 9990 17:46:08 -1406.211929 0.000000 BFGS: 9991 17:46:08 -1406.211926 0.000000 BFGS: 9992 17:46:08 -1406.211935 0.000000 BFGS: 9993 17:46:08 -1406.211930 0.000000 BFGS: 9994 17:46:08 -1406.211929 0.000000 BFGS: 9995 17:46:08 -1406.211927 0.000000 BFGS: 9996 17:46:08 -1406.211935 0.000000 BFGS: 9997 17:46:08 -1406.211927 0.000000 BFGS: 9998 17:46:08 -1406.211921 0.000000 BFGS: 9999 17:46:08 -1406.211930 0.000000 BFGS: 10000 17:46:08 -1406.211933 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.2944159272355301e-07 eV/Angstrom Maximum stress component: 2.8401673511027435e-09 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', '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', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.00000000e-01 1.66896453e-16] [5.00000000e-01 5.00000000e-01 1.66896453e-16] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [2.28312835e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 2.28312835e-01 2.50000000e-01] [7.71687165e-01 7.71687165e-01 2.50000000e-01] [8.94979502e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.61646169e-01 5.83333333e-01] [4.38353831e-01 1.05020498e-01 5.83333333e-01] [5.61646169e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 8.94979502e-01 9.16666667e-01] [1.05020498e-01 4.38353831e-01 9.16666667e-01] [7.71687165e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 7.71687165e-01 7.50000000e-01] [2.28312835e-01 2.28312835e-01 7.50000000e-01] [4.38353831e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 1.05020498e-01 8.33333333e-02] [8.94979502e-01 5.61646169e-01 8.33333333e-02] [1.05020498e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.38353831e-01 4.16666667e-01] [5.61646169e-01 8.94979502e-01 4.16666667e-01] [5.80409720e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 5.80409720e-01 2.50000000e-01] [4.19590280e-01 4.19590280e-01 2.50000000e-01] [2.47076387e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 9.13743053e-01 5.83333333e-01] [8.62569466e-02 7.52923613e-01 5.83333333e-01] [9.13743053e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 2.47076387e-01 9.16666667e-01] [7.52923613e-01 8.62569466e-02 9.16666667e-01] [4.19590280e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 4.19590280e-01 7.50000000e-01] [5.80409720e-01 5.80409720e-01 7.50000000e-01] [8.62569466e-02 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.52923613e-01 8.33333333e-02] [2.47076387e-01 9.13743053e-01 8.33333333e-02] [7.52923613e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 8.62569466e-02 4.16666667e-01] [9.13743053e-01 2.47076387e-01 4.16666667e-01] [7.16955457e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 7.16955457e-01 2.50000000e-01] [2.83044543e-01 2.83044543e-01 2.50000000e-01] [3.83622124e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.02887907e-02 5.83333333e-01] [9.49711209e-01 6.16377876e-01 5.83333333e-01] [5.02887907e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 3.83622124e-01 9.16666667e-01] [6.16377876e-01 9.49711209e-01 9.16666667e-01] [2.83044543e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 2.83044543e-01 7.50000000e-01] [7.16955457e-01 7.16955457e-01 7.50000000e-01] [9.49711209e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 6.16377876e-01 8.33333333e-02] [3.83622124e-01 5.02887907e-02 8.33333333e-02] [6.16377876e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.49711209e-01 4.16666667e-01] [5.02887907e-02 3.83622124e-01 4.16666667e-01] [2.55061016e-01 3.42857343e-01 3.77388569e-01] [6.57142657e-01 9.12203673e-01 3.77388569e-01] [8.77963274e-02 7.44938984e-01 3.77388569e-01] [3.42857343e-01 2.55061016e-01 1.22611431e-01] [9.12203673e-01 6.57142657e-01 1.22611431e-01] [7.44938984e-01 8.77963274e-02 1.22611431e-01] [9.21727683e-01 6.76190677e-01 7.10721902e-01] [3.23809323e-01 2.45537006e-01 7.10721902e-01] [7.54462994e-01 7.82723173e-02 7.10721902e-01] [9.52401014e-03 5.88394349e-01 4.55944765e-01] [5.78870339e-01 9.90475990e-01 4.55944765e-01] [4.11605651e-01 4.21129661e-01 4.55944765e-01] [5.88394349e-01 9.52401014e-03 4.40552354e-02] [9.90475990e-01 5.78870339e-01 4.40552354e-02] [4.21129661e-01 4.11605651e-01 4.40552354e-02] [6.76190677e-01 9.21727683e-01 7.89278098e-01] [2.45537006e-01 3.23809323e-01 7.89278098e-01] [7.82723173e-02 7.54462994e-01 7.89278098e-01] [7.44938984e-01 6.57142657e-01 6.22611431e-01] [3.42857343e-01 8.77963274e-02 6.22611431e-01] [9.12203673e-01 2.55061016e-01 6.22611431e-01] [6.57142657e-01 7.44938984e-01 8.77388569e-01] [8.77963274e-02 3.42857343e-01 8.77388569e-01] [2.55061016e-01 9.12203673e-01 8.77388569e-01] [4.11605651e-01 9.90475990e-01 9.55944765e-01] [9.52401014e-03 4.21129661e-01 9.55944765e-01] [5.78870339e-01 5.88394349e-01 9.55944765e-01] [3.23809323e-01 7.82723173e-02 2.10721902e-01] [7.54462994e-01 6.76190677e-01 2.10721902e-01] [9.21727683e-01 2.45537006e-01 2.10721902e-01] [7.82723173e-02 3.23809323e-01 2.89278098e-01] [6.76190677e-01 7.54462994e-01 2.89278098e-01] [2.45537006e-01 9.21727683e-01 2.89278098e-01] [9.90475990e-01 4.11605651e-01 5.44055235e-01] [4.21129661e-01 9.52401014e-03 5.44055235e-01] [5.88394349e-01 5.78870339e-01 5.44055235e-01]] cellpar = Cell([[18.575228995752003, 1.9529993669435304e-18, -5.1301138773091014e-17], [-9.287614497876003, 16.086620191434534, -8.513736003529214e-17], [1.7617564462642028e-15, 3.0681141383363583e-15, 7.778843265208018]]) forces = [[-2.62230516e-21 7.56994295e-22 -2.85978148e-24] [-6.00944933e-22 1.23011573e-21 -6.81206730e-39] [ 4.37050860e-22 4.83973342e-39 1.21540713e-23] [ 5.46313575e-22 -9.46242869e-23 -5.71956297e-24] [ 2.18525430e-22 1.13549144e-21 -5.71956297e-24] [ 1.31115258e-21 -1.27208128e-39 -3.57472685e-24] [ 1.31115258e-21 -1.51398859e-21 2.85978148e-24] [-7.10207648e-22 2.83872861e-22 6.43282560e-42] [-4.37050860e-22 4.18385603e-39 1.07241806e-23] [-5.46313575e-22 9.46242869e-23 5.71956297e-24] [-6.55576290e-22 -3.78497148e-22 4.41726829e-39] [-4.37050860e-22 1.36398433e-39 3.57472685e-24] [-2.62230516e-21 7.56994295e-22 -2.85978148e-24] [-6.00944933e-22 1.23011573e-21 -6.81206730e-39] [ 4.37050860e-22 4.83973342e-39 1.21540713e-23] [ 5.46313575e-22 -9.46242869e-23 -5.71956297e-24] [ 2.18525430e-22 1.13549144e-21 -5.71956297e-24] [ 1.31115258e-21 -1.27208128e-39 -3.57472685e-24] [-3.07912853e-09 -2.64948036e-21 5.34506704e-23] [ 1.53956427e-09 -2.66660353e-09 -8.72092224e-23] [ 1.53956427e-09 2.66660353e-09 -4.57791205e-23] [-3.07912853e-09 -3.59572323e-21 2.28867558e-23] [ 1.53956427e-09 -2.66660353e-09 -8.00597687e-23] [ 1.53956427e-09 2.66660353e-09 3.42947610e-23] [-3.07912853e-09 -3.02797750e-21 2.57465373e-23] [ 1.53956427e-09 -2.66660353e-09 -7.14804243e-23] [ 1.53956427e-09 2.66660353e-09 -5.72182464e-23] [ 3.07912853e-09 -2.46023114e-21 -6.86432595e-23] [-1.53956427e-09 2.66660353e-09 -3.43314906e-23] [-1.53956427e-09 -2.66660353e-09 3.43399946e-23] [ 3.07912853e-09 -1.13549112e-21 1.52453596e-22] [-1.53956427e-09 2.66660353e-09 4.14527187e-23] [-1.53956427e-09 -2.66660353e-09 9.15356242e-23] [ 3.07912853e-09 -2.27098256e-21 -7.15030410e-23] [-1.53956427e-09 2.66660353e-09 -6.57890869e-23] [-1.53956427e-09 -2.66660353e-09 5.72182464e-23] [-2.29441593e-07 -3.78521271e-22 -1.06608133e-22] [ 1.14720796e-07 -1.98702248e-07 1.05161834e-24] [ 1.14720796e-07 1.98702248e-07 -3.44768442e-25] [-2.29441593e-07 -2.41234865e-26 -3.94032681e-23] [ 1.14720796e-07 -1.98702248e-07 -2.18266335e-23] [ 1.14720796e-07 1.98702248e-07 -1.31244169e-23] [-2.29441593e-07 -2.41234865e-26 -3.36837051e-23] [ 1.14720796e-07 -1.98702248e-07 1.24907443e-23] [ 1.14720796e-07 1.98702248e-07 1.54733979e-23] [ 2.29441593e-07 2.41234865e-26 2.79641422e-23] [-1.14720796e-07 1.98702248e-07 -2.39298702e-23] [-1.14720796e-07 -1.98702248e-07 -9.75383492e-24] [ 2.29441593e-07 1.13551557e-21 1.50951255e-23] [-1.14720796e-07 1.98702248e-07 -1.05161834e-24] [-1.14720796e-07 -1.98702248e-07 3.44768442e-25] [ 2.29441593e-07 2.41234865e-26 3.36837051e-23] [-1.14720796e-07 1.98702248e-07 -1.24907443e-23] [-1.14720796e-07 -1.98702248e-07 -4.97907757e-23] [ 5.36264997e-08 -1.13548580e-21 -1.15872318e-23] [-2.68132499e-08 4.64419111e-08 1.11933352e-23] [-2.68132499e-08 -4.64419111e-08 -2.24843553e-23] [ 5.36264997e-08 1.32474565e-21 1.70105830e-23] [-2.68132499e-08 4.64419111e-08 2.26324612e-23] [-2.68132499e-08 -4.64419111e-08 -3.96430442e-23] [ 5.36264997e-08 -1.51398295e-21 -2.30263577e-23] [-2.68132499e-08 4.64419111e-08 1.11933352e-23] [-2.68132499e-08 -4.64419111e-08 -2.53441368e-23] [-5.36264997e-08 9.46237231e-22 2.87459207e-23] [ 2.68132499e-08 -4.64419111e-08 1.16849166e-23] [ 2.68132499e-08 4.64419111e-08 1.67647923e-23] [-5.36264997e-08 7.56988657e-22 -3.41692719e-23] [ 2.68132499e-08 -4.64419111e-08 1.16849166e-23] [ 2.68132499e-08 4.64419111e-08 2.24843553e-23] [-5.36264997e-08 -5.63828958e-27 1.73067948e-23] [ 2.68132499e-08 -4.64419111e-08 1.16849166e-23] [ 2.68132499e-08 4.64419111e-08 1.39050108e-23] [ 3.50479557e-08 -1.63035783e-08 -2.18215139e-08] [-3.40466489e-09 3.85042091e-08 -2.18215139e-08] [-3.16432908e-08 -2.22006309e-08 -2.18215139e-08] [-3.16432908e-08 2.22006309e-08 2.18215139e-08] [ 3.50479557e-08 1.63035783e-08 2.18215139e-08] [-3.40466489e-09 -3.85042091e-08 2.18215139e-08] [ 3.50479557e-08 -1.63035783e-08 -2.18215139e-08] [-3.40466489e-09 3.85042091e-08 -2.18215139e-08] [-3.16432908e-08 -2.22006309e-08 -2.18215139e-08] [-3.16432908e-08 2.22006309e-08 2.18215139e-08] [ 3.50479557e-08 1.63035783e-08 2.18215139e-08] [-3.40466489e-09 -3.85042091e-08 2.18215139e-08] [ 3.50479557e-08 -1.63035783e-08 -2.18215139e-08] [-3.40466489e-09 3.85042091e-08 -2.18215139e-08] [-3.16432908e-08 -2.22006309e-08 -2.18215139e-08] [-3.16432908e-08 2.22006309e-08 2.18215139e-08] [ 3.50479557e-08 1.63035783e-08 2.18215139e-08] [-3.40466489e-09 -3.85042091e-08 2.18215139e-08] [-3.50479557e-08 1.63035783e-08 2.18215139e-08] [ 3.40466489e-09 -3.85042091e-08 2.18215139e-08] [ 3.16432908e-08 2.22006309e-08 2.18215139e-08] [ 3.16432908e-08 -2.22006309e-08 -2.18215139e-08] [-3.50479557e-08 -1.63035783e-08 -2.18215139e-08] [ 3.40466489e-09 3.85042091e-08 -2.18215139e-08] [-3.50479557e-08 1.63035783e-08 2.18215139e-08] [ 3.40466489e-09 -3.85042091e-08 2.18215139e-08] [ 3.16432908e-08 2.22006309e-08 2.18215139e-08] [ 3.16432908e-08 -2.22006309e-08 -2.18215139e-08] [-3.50479557e-08 -1.63035783e-08 -2.18215139e-08] [ 3.40466489e-09 3.85042091e-08 -2.18215139e-08] [-3.50479557e-08 1.63035783e-08 2.18215139e-08] [ 3.40466489e-09 -3.85042091e-08 2.18215139e-08] [ 3.16432908e-08 2.22006309e-08 2.18215139e-08] [ 3.16432908e-08 -2.22006309e-08 -2.18215139e-08] [-3.50479557e-08 -1.63035783e-08 -2.18215139e-08] [ 3.40466489e-09 3.85042091e-08 -2.18215139e-08]] stress = [ 5.06937923e-10 5.06937923e-10 2.84016735e-09 3.98300162e-25 8.53531498e-26 -2.98067277e-25] energy per atom = -13.020480859409476 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0