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 02:56:53 -18.246154 0.1715 BFGS: 1 02:56:53 -18.249280 0.1487 BFGS: 2 02:56:53 -18.268474 0.2453 BFGS: 3 02:56:53 -18.271827 0.2243 BFGS: 4 02:56:53 -18.298303 0.1710 BFGS: 5 02:56:53 -18.305158 0.2934 BFGS: 6 02:56:53 -18.312367 0.3549 BFGS: 7 02:56:53 -18.328409 0.4066 BFGS: 8 02:56:53 -18.345636 0.4149 BFGS: 9 02:56:53 -18.364284 0.3916 BFGS: 10 02:56:53 -18.383514 0.3471 BFGS: 11 02:56:53 -18.402250 0.2895 BFGS: 12 02:56:53 -18.419373 0.2776 BFGS: 13 02:56:53 -18.433995 0.2969 BFGS: 14 02:56:53 -18.446852 0.3063 BFGS: 15 02:56:53 -18.459361 0.3008 BFGS: 16 02:56:53 -18.473089 0.2705 BFGS: 17 02:56:53 -18.486823 0.2064 BFGS: 18 02:56:53 -18.496656 0.2166 BFGS: 19 02:56:53 -18.506640 0.2818 BFGS: 20 02:56:53 -18.518476 0.2911 BFGS: 21 02:56:53 -18.532184 0.2570 BFGS: 22 02:56:53 -18.544237 0.2656 BFGS: 23 02:56:53 -18.551985 0.2092 BFGS: 24 02:56:53 -18.556753 0.1447 BFGS: 25 02:56:53 -18.560598 0.1226 BFGS: 26 02:56:53 -18.564754 0.1196 BFGS: 27 02:56:53 -18.567479 0.1153 BFGS: 28 02:56:53 -18.569205 0.0950 BFGS: 29 02:56:53 -18.571021 0.1086 BFGS: 30 02:56:53 -18.573899 0.1138 BFGS: 31 02:56:53 -18.578521 0.1565 BFGS: 32 02:56:53 -18.584625 0.1973 BFGS: 33 02:56:53 -18.590761 0.1757 BFGS: 34 02:56:53 -18.595467 0.1372 BFGS: 35 02:56:53 -18.598614 0.1180 BFGS: 36 02:56:53 -18.601168 0.1001 BFGS: 37 02:56:53 -18.603215 0.1102 BFGS: 38 02:56:53 -18.605086 0.0961 BFGS: 39 02:56:53 -18.607091 0.1162 BFGS: 40 02:56:53 -18.609184 0.0995 BFGS: 41 02:56:53 -18.610811 0.0605 BFGS: 42 02:56:53 -18.611655 0.0511 BFGS: 43 02:56:53 -18.612183 0.0548 BFGS: 44 02:56:53 -18.612928 0.0571 BFGS: 45 02:56:53 -18.614022 0.0570 BFGS: 46 02:56:53 -18.615094 0.0694 BFGS: 47 02:56:53 -18.615957 0.0726 BFGS: 48 02:56:53 -18.616888 0.0680 BFGS: 49 02:56:53 -18.618204 0.0679 BFGS: 50 02:56:53 -18.619811 0.0691 BFGS: 51 02:56:53 -18.621195 0.0671 BFGS: 52 02:56:53 -18.621956 0.0597 BFGS: 53 02:56:53 -18.622429 0.0505 BFGS: 54 02:56:53 -18.623078 0.0471 BFGS: 55 02:56:53 -18.623936 0.0552 BFGS: 56 02:56:53 -18.624794 0.0711 BFGS: 57 02:56:53 -18.625510 0.0708 BFGS: 58 02:56:53 -18.626151 0.0550 BFGS: 59 02:56:53 -18.626751 0.0494 BFGS: 60 02:56:53 -18.627263 0.0453 BFGS: 61 02:56:53 -18.627608 0.0354 BFGS: 62 02:56:53 -18.627791 0.0284 BFGS: 63 02:56:53 -18.627906 0.0174 BFGS: 64 02:56:53 -18.627976 0.0179 BFGS: 65 02:56:53 -18.628017 0.0186 BFGS: 66 02:56:53 -18.628065 0.0190 BFGS: 67 02:56:53 -18.628160 0.0268 BFGS: 68 02:56:53 -18.628344 0.0360 BFGS: 69 02:56:53 -18.628631 0.0392 BFGS: 70 02:56:53 -18.628941 0.0308 BFGS: 71 02:56:53 -18.629172 0.0356 BFGS: 72 02:56:53 -18.629347 0.0359 BFGS: 73 02:56:53 -18.629513 0.0287 BFGS: 74 02:56:53 -18.629654 0.0155 BFGS: 75 02:56:53 -18.629719 0.0081 BFGS: 76 02:56:54 -18.629736 0.0089 BFGS: 77 02:56:54 -18.629747 0.0093 BFGS: 78 02:56:54 -18.629771 0.0099 BFGS: 79 02:56:54 -18.629821 0.0162 BFGS: 80 02:56:54 -18.629915 0.0227 BFGS: 81 02:56:54 -18.630050 0.0275 BFGS: 82 02:56:54 -18.630195 0.0286 BFGS: 83 02:56:54 -18.630322 0.0207 BFGS: 84 02:56:54 -18.630412 0.0173 BFGS: 85 02:56:54 -18.630478 0.0145 BFGS: 86 02:56:54 -18.630517 0.0150 BFGS: 87 02:56:54 -18.630538 0.0137 BFGS: 88 02:56:54 -18.630559 0.0126 BFGS: 89 02:56:54 -18.630592 0.0134 BFGS: 90 02:56:54 -18.630640 0.0180 BFGS: 91 02:56:54 -18.630696 0.0221 BFGS: 92 02:56:54 -18.630743 0.0197 BFGS: 93 02:56:54 -18.630774 0.0120 BFGS: 94 02:56:54 -18.630790 0.0049 BFGS: 95 02:56:54 -18.630794 0.0018 BFGS: 96 02:56:54 -18.630795 0.0020 BFGS: 97 02:56:54 -18.630796 0.0020 BFGS: 98 02:56:54 -18.630796 0.0020 BFGS: 99 02:56:54 -18.630797 0.0019 BFGS: 100 02:56:54 -18.630798 0.0020 BFGS: 101 02:56:54 -18.630801 0.0025 BFGS: 102 02:56:54 -18.630804 0.0018 BFGS: 103 02:56:54 -18.630805 0.0005 BFGS: 104 02:56:54 -18.630805 0.0000 BFGS: 105 02:56:54 -18.630805 0.0000 BFGS: 106 02:56:54 -18.630805 0.0000 BFGS: 107 02:56:54 -18.630805 0.0000 BFGS: 108 02:56:54 -18.630805 0.0000 BFGS: 109 02:56:54 -18.630805 0.0000 BFGS: 110 02:56:54 -18.630805 0.0000 BFGS: 111 02:56:54 -18.630805 0.0000 Minimization converged after 111 steps. Maximum force component: 2.2838309269783814e-09 eV/Angstrom Maximum stress component: 7.042063646553377e-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 1.97128168e-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([[4.846403179894477, -1.0380329677117874e-18, -0.023045421337399778], [-1.9830978154755428e-18, 8.110960236806767, 3.7196878916368596e-17], [-2.4023442122156653, 2.1052831603162365e-17, 4.397784841674068]]) forces = [[ 2.70251483e-10 7.53257966e-10 9.20392076e-10] [-2.70251483e-10 7.53257966e-10 -9.20392076e-10] [-2.28383093e-09 1.47758006e-09 -2.05084911e-09] [ 2.28383093e-09 1.47758006e-09 2.05084911e-09] [ 1.83725359e-09 7.75961660e-10 1.43835256e-09] [-1.83725359e-09 7.75961660e-10 -1.43835256e-09] [ 6.37837216e-10 -6.51152784e-10 3.79090238e-10] [-6.37837216e-10 -6.51152784e-10 -3.79090238e-10] [-1.43483273e-09 -5.77785698e-10 -1.98334256e-10] [ 1.43483273e-09 -5.77785698e-10 1.98334256e-10] [-3.22567389e-10 -1.77786164e-09 -5.39625877e-10] [ 3.22567389e-10 -1.77786164e-09 5.39625877e-10]] stress = [ 3.77759406e-11 7.04206365e-11 4.95672077e-11 5.31781601e-27 -6.94043765e-13 -1.08669263e-28] energy per atom = -1.5525670868929147 =============================================== 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.