element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_4_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2306', '1.6197377', '0.99137766', '60.8125', '0.33360293', '0.24919048', '0.33280637', '0.52288072', '0.97272721', '0.064105141', '0.021899298', '0.98999827', '0.56484657', '0.52072699', '0.034510076', '0.56501465', '0.34868982', '0.061711359', '0.37970523', '0.31750856', '0.4367626', '0.28690918'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.66719363 0.24919048 0.33360293] [0.93589486 0.97272721 0.52288072] [0.43515343 0.98999827 0.0218993 ] [0.43498535 0.03451008 0.52072699] [0.62029477 0.06171136 0.34868982] [0.71309082 0.4367626 0.31750856]] spacegroup = 4 cell = [[5.1855, 0, 0], [0, 8.4722, 0], [-2.5508025461603, 0, 4.5664628248243]] ========================================= Step Time Energy fmax BFGS: 0 15:56:41 -18.246154 0.171494 BFGS: 1 15:56:41 -18.249280 0.148717 BFGS: 2 15:56:41 -18.268474 0.245303 BFGS: 3 15:56:41 -18.271827 0.224305 BFGS: 4 15:56:41 -18.298303 0.170983 BFGS: 5 15:56:42 -18.305158 0.293417 BFGS: 6 15:56:42 -18.312367 0.354899 BFGS: 7 15:56:42 -18.328409 0.406598 BFGS: 8 15:56:42 -18.345636 0.414934 BFGS: 9 15:56:42 -18.364284 0.391567 BFGS: 10 15:56:42 -18.383514 0.347050 BFGS: 11 15:56:42 -18.402250 0.289464 BFGS: 12 15:56:42 -18.419373 0.277643 BFGS: 13 15:56:42 -18.433995 0.296893 BFGS: 14 15:56:42 -18.446852 0.306294 BFGS: 15 15:56:42 -18.459361 0.300761 BFGS: 16 15:56:42 -18.473089 0.270472 BFGS: 17 15:56:42 -18.486823 0.206355 BFGS: 18 15:56:42 -18.496656 0.216632 BFGS: 19 15:56:42 -18.506640 0.281795 BFGS: 20 15:56:42 -18.518476 0.291058 BFGS: 21 15:56:42 -18.532184 0.256999 BFGS: 22 15:56:42 -18.544237 0.265598 BFGS: 23 15:56:42 -18.551985 0.209165 BFGS: 24 15:56:42 -18.556753 0.144692 BFGS: 25 15:56:42 -18.560598 0.122611 BFGS: 26 15:56:42 -18.564754 0.119625 BFGS: 27 15:56:42 -18.567479 0.115346 BFGS: 28 15:56:42 -18.569205 0.095037 BFGS: 29 15:56:42 -18.571021 0.108574 BFGS: 30 15:56:42 -18.573899 0.113843 BFGS: 31 15:56:42 -18.578521 0.156483 BFGS: 32 15:56:42 -18.584625 0.197273 BFGS: 33 15:56:42 -18.590761 0.175719 BFGS: 34 15:56:42 -18.595467 0.137171 BFGS: 35 15:56:42 -18.598614 0.118031 BFGS: 36 15:56:42 -18.601168 0.100061 BFGS: 37 15:56:42 -18.603215 0.110198 BFGS: 38 15:56:42 -18.605086 0.096076 BFGS: 39 15:56:42 -18.607091 0.116182 BFGS: 40 15:56:42 -18.609184 0.099502 BFGS: 41 15:56:42 -18.610811 0.060497 BFGS: 42 15:56:42 -18.611655 0.051089 BFGS: 43 15:56:42 -18.612183 0.054783 BFGS: 44 15:56:42 -18.612928 0.057072 BFGS: 45 15:56:42 -18.614022 0.056979 BFGS: 46 15:56:42 -18.615094 0.069428 BFGS: 47 15:56:43 -18.615957 0.072636 BFGS: 48 15:56:43 -18.616888 0.067996 BFGS: 49 15:56:43 -18.618204 0.067906 BFGS: 50 15:56:43 -18.619811 0.069106 BFGS: 51 15:56:43 -18.621195 0.067130 BFGS: 52 15:56:43 -18.621956 0.059741 BFGS: 53 15:56:43 -18.622429 0.050537 BFGS: 54 15:56:43 -18.623078 0.047146 BFGS: 55 15:56:43 -18.623936 0.055194 BFGS: 56 15:56:43 -18.624794 0.071123 BFGS: 57 15:56:43 -18.625510 0.070793 BFGS: 58 15:56:43 -18.626151 0.055031 BFGS: 59 15:56:43 -18.626751 0.049364 BFGS: 60 15:56:43 -18.627263 0.045253 BFGS: 61 15:56:43 -18.627608 0.035414 BFGS: 62 15:56:43 -18.627791 0.028352 BFGS: 63 15:56:43 -18.627906 0.017389 BFGS: 64 15:56:43 -18.627976 0.017922 BFGS: 65 15:56:43 -18.628017 0.018606 BFGS: 66 15:56:43 -18.628065 0.019023 BFGS: 67 15:56:43 -18.628160 0.026765 BFGS: 68 15:56:43 -18.628344 0.035980 BFGS: 69 15:56:43 -18.628631 0.039233 BFGS: 70 15:56:43 -18.628941 0.030770 BFGS: 71 15:56:43 -18.629172 0.035602 BFGS: 72 15:56:43 -18.629347 0.035922 BFGS: 73 15:56:43 -18.629513 0.028721 BFGS: 74 15:56:43 -18.629654 0.015481 BFGS: 75 15:56:43 -18.629719 0.008117 BFGS: 76 15:56:43 -18.629736 0.008880 BFGS: 77 15:56:43 -18.629747 0.009277 BFGS: 78 15:56:43 -18.629771 0.009941 BFGS: 79 15:56:43 -18.629821 0.016179 BFGS: 80 15:56:43 -18.629915 0.022674 BFGS: 81 15:56:43 -18.630050 0.027547 BFGS: 82 15:56:43 -18.630195 0.028592 BFGS: 83 15:56:43 -18.630322 0.020678 BFGS: 84 15:56:43 -18.630412 0.017274 BFGS: 85 15:56:44 -18.630478 0.014514 BFGS: 86 15:56:44 -18.630517 0.014964 BFGS: 87 15:56:44 -18.630538 0.013731 BFGS: 88 15:56:44 -18.630559 0.012613 BFGS: 89 15:56:44 -18.630592 0.013440 BFGS: 90 15:56:44 -18.630640 0.018014 BFGS: 91 15:56:44 -18.630696 0.022087 BFGS: 92 15:56:44 -18.630743 0.019683 BFGS: 93 15:56:44 -18.630774 0.011990 BFGS: 94 15:56:44 -18.630790 0.004869 BFGS: 95 15:56:44 -18.630794 0.001845 BFGS: 96 15:56:44 -18.630795 0.002001 BFGS: 97 15:56:44 -18.630796 0.002002 BFGS: 98 15:56:44 -18.630796 0.002002 BFGS: 99 15:56:44 -18.630797 0.001920 BFGS: 100 15:56:44 -18.630798 0.002035 BFGS: 101 15:56:44 -18.630801 0.002480 BFGS: 102 15:56:44 -18.630804 0.001777 BFGS: 103 15:56:44 -18.630805 0.000541 BFGS: 104 15:56:44 -18.630805 0.000040 BFGS: 105 15:56:44 -18.630805 0.000039 BFGS: 106 15:56:44 -18.630805 0.000020 BFGS: 107 15:56:44 -18.630805 0.000003 BFGS: 108 15:56:44 -18.630805 0.000000 BFGS: 109 15:56:44 -18.630805 0.000000 BFGS: 110 15:56:44 -18.630805 0.000000 BFGS: 111 15:56:44 -18.630805 0.000000 Minimization converged after 111 steps. Maximum force component: 2.2838149890155735e-09 eV/Angstrom Maximum stress component: 7.042103145892898e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[6.42905112e-01 2.49149999e-01 2.85810224e-01] [3.57094888e-01 7.49149999e-01 7.14189776e-01] [8.73766207e-01 9.50924285e-01 4.35046178e-01] [1.26233793e-01 4.50924285e-01 5.64953822e-01] [2.99028385e-01 9.99149999e-01 1.97126333e-10] [7.00971615e-01 4.99149999e-01 1.00000000e+00] [4.38720029e-01 4.73757135e-02 5.64953822e-01] [5.61279971e-01 5.47375713e-01 4.35046178e-01] [5.64753018e-01 6.18937894e-02 3.25195183e-01] [4.35246982e-01 5.61893789e-01 6.74804817e-01] [7.60442165e-01 4.36406209e-01 3.25195183e-01] [2.39557835e-01 9.36406209e-01 6.74804817e-01]] cellpar = Cell([[4.846403179894478, -9.066721278634567e-19, -0.02304542133751119], [-1.4014711606384712e-18, 8.110960236806774, 1.0516416322787004e-17], [-2.4023442122155645, 6.197773393049282e-18, 4.397784841674121]]) forces = [[ 2.70246480e-10 7.53243462e-10 9.20395010e-10] [-2.70246480e-10 7.53243462e-10 -9.20395010e-10] [-2.28381499e-09 1.47757126e-09 -2.05084235e-09] [ 2.28381499e-09 1.47757126e-09 2.05084235e-09] [ 1.83725477e-09 7.75964261e-10 1.43835925e-09] [-1.83725477e-09 7.75964261e-10 -1.43835925e-09] [ 6.37828807e-10 -6.51161718e-10 3.79090384e-10] [-6.37828807e-10 -6.51161718e-10 -3.79090384e-10] [-1.43482575e-09 -5.77766709e-10 -1.98337093e-10] [ 1.43482575e-09 -5.77766709e-10 1.98337093e-10] [-3.22560020e-10 -1.77785064e-09 -5.39618160e-10] [ 3.22560020e-10 -1.77785064e-09 5.39618160e-10]] stress = [ 3.77762101e-11 7.04210315e-11 4.95671937e-11 -1.06083796e-29 -6.93921289e-13 -2.40272267e-29] energy per atom = -1.552567086892914 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP12_4_4a_2a, while relaxed is A2B_oC24_20_abc_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.