element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP36_92_3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.8049', '0.98682292', '0.29165881', '0.47111002', '0.9864849', '0.27185857', '0.23816979', '0.92545676', '0.14980005', '0.29589841', '0.17607592', '0.12307408', '0.3716088', '0.028223423', '0.14453316'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.47111002 0.9864849 0.27185857] [0.23816979 0.92545676 0.14980005] [0.29589841 0.17607592 0.12307408] [0.29165881 0.29165881 0. ] [0.3716088 0.02822342 0.14453316]] spacegroup = 92 cell = [[9.8049, 0, 0], [0, 9.8049, 0], [0, 0, 9.6757]] ========================================= Step Time Energy fmax BFGS: 0 18:30:34 -261.807668 2.8038 BFGS: 1 18:30:34 -263.128219 1.5058 BFGS: 2 18:30:34 -263.510366 0.4330 BFGS: 3 18:30:34 -263.554731 0.3103 BFGS: 4 18:30:34 -263.626723 0.1919 BFGS: 5 18:30:34 -263.640453 0.1792 BFGS: 6 18:30:34 -263.667709 0.2265 BFGS: 7 18:30:34 -263.704309 0.2878 BFGS: 8 18:30:34 -263.762003 0.3361 BFGS: 9 18:30:34 -263.817323 0.2874 BFGS: 10 18:30:34 -263.864879 0.2498 BFGS: 11 18:30:34 -263.900922 0.2664 BFGS: 12 18:30:34 -263.937019 0.2217 BFGS: 13 18:30:34 -263.972859 0.2805 BFGS: 14 18:30:34 -264.008634 0.3427 BFGS: 15 18:30:34 -264.043500 0.3494 BFGS: 16 18:30:34 -264.077328 0.3298 BFGS: 17 18:30:34 -264.109354 0.3197 BFGS: 18 18:30:34 -264.138832 0.3271 BFGS: 19 18:30:34 -264.165215 0.3305 BFGS: 20 18:30:34 -264.188186 0.3301 BFGS: 21 18:30:34 -264.207629 0.3259 BFGS: 22 18:30:34 -264.223596 0.3180 BFGS: 23 18:30:34 -264.236333 0.3059 BFGS: 24 18:30:34 -264.246414 0.2890 BFGS: 25 18:30:34 -264.255278 0.2648 BFGS: 26 18:30:34 -264.265342 0.2339 BFGS: 27 18:30:34 -264.284032 0.1943 BFGS: 28 18:30:34 -264.302142 0.2018 BFGS: 29 18:30:34 -264.319137 0.1741 BFGS: 30 18:30:34 -264.332728 0.1204 BFGS: 31 18:30:34 -264.340455 0.0975 BFGS: 32 18:30:34 -264.342901 0.1077 BFGS: 33 18:30:34 -264.345269 0.1154 BFGS: 34 18:30:34 -264.346052 0.1159 BFGS: 35 18:30:34 -264.347771 0.1170 BFGS: 36 18:30:34 -264.350183 0.1196 BFGS: 37 18:30:34 -264.353680 0.1238 BFGS: 38 18:30:34 -264.356582 0.1253 BFGS: 39 18:30:34 -264.358526 0.1230 BFGS: 40 18:30:34 -264.360189 0.1175 BFGS: 41 18:30:34 -264.362944 0.1050 BFGS: 42 18:30:34 -264.366996 0.0847 BFGS: 43 18:30:34 -264.371753 0.0638 BFGS: 44 18:30:34 -264.376752 0.0564 BFGS: 45 18:30:34 -264.380570 0.0298 BFGS: 46 18:30:34 -264.381044 0.0102 BFGS: 47 18:30:34 -264.381147 0.0042 BFGS: 48 18:30:34 -264.381153 0.0040 BFGS: 49 18:30:34 -264.381158 0.0038 BFGS: 50 18:30:34 -264.381171 0.0039 BFGS: 51 18:30:34 -264.381202 0.0047 BFGS: 52 18:30:34 -264.381275 0.0075 BFGS: 53 18:30:34 -264.381438 0.0130 BFGS: 54 18:30:34 -264.381766 0.0211 BFGS: 55 18:30:34 -264.382246 0.0271 BFGS: 56 18:30:34 -264.382611 0.0195 BFGS: 57 18:30:34 -264.382753 0.0073 BFGS: 58 18:30:34 -264.382776 0.0019 BFGS: 59 18:30:34 -264.382780 0.0011 BFGS: 60 18:30:34 -264.382781 0.0003 BFGS: 61 18:30:34 -264.382781 0.0001 BFGS: 62 18:30:34 -264.382781 0.0000 BFGS: 63 18:30:34 -264.382781 0.0000 BFGS: 64 18:30:34 -264.382781 0.0000 BFGS: 65 18:30:34 -264.382781 0.0000 BFGS: 66 18:30:34 -264.382781 0.0000 BFGS: 67 18:30:34 -264.382781 0.0000 BFGS: 68 18:30:34 -264.382781 0.0000 BFGS: 69 18:30:34 -264.382781 0.0000 Minimization converged after 69 steps. Maximum force component: 3.3954767192367904e-09 eV/Angstrom Maximum stress component: 1.4375515765788412e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.79579658e-01 9.79579658e-01 2.50000000e-01] [5.20420342e-01 2.04203422e-02 7.50000000e-01] [5.20420342e-01 9.79579658e-01 5.00000000e-01] [4.79579658e-01 2.04203422e-02 1.00000000e+00] [2.04203422e-02 4.79579658e-01 1.32356348e-11] [9.79579658e-01 5.20420342e-01 5.00000000e-01] [9.79579658e-01 4.79579658e-01 7.50000000e-01] [2.04203422e-02 5.20420342e-01 2.50000000e-01] [2.70420342e-01 8.75000000e-01 1.45420342e-01] [7.29579658e-01 1.25000000e-01 6.45420342e-01] [6.25000000e-01 7.70420342e-01 3.95420342e-01] [3.75000000e-01 2.29579658e-01 8.95420342e-01] [2.29579658e-01 3.75000000e-01 1.04579658e-01] [7.70420342e-01 6.25000000e-01 6.04579658e-01] [8.75000000e-01 2.70420342e-01 8.54579658e-01] [1.25000000e-01 7.29579658e-01 3.54579658e-01] [2.70420342e-01 1.25000000e-01 1.04579658e-01] [7.29579658e-01 8.75000000e-01 6.04579658e-01] [3.75000000e-01 7.70420342e-01 3.54579658e-01] [6.25000000e-01 2.29579658e-01 8.54579658e-01] [2.29579658e-01 6.25000000e-01 1.45420342e-01] [7.70420342e-01 3.75000000e-01 6.45420342e-01] [1.25000000e-01 2.70420342e-01 8.95420342e-01] [8.75000000e-01 7.29579658e-01 3.95420342e-01] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [3.75000000e-01 8.08525421e-12 1.25000000e-01] [6.25000000e-01 1.00000000e+00 6.25000000e-01] [5.00000000e-01 8.75000000e-01 3.75000000e-01] [5.00000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 5.00000000e-01 1.25000000e-01] [8.75000000e-01 5.00000000e-01 6.25000000e-01] [8.08525320e-12 3.75000000e-01 8.75000000e-01] [1.00000000e+00 6.25000000e-01 3.75000000e-01]] cellpar = Cell([[9.849803898086925, -6.744425335661817e-36, -3.3760986888938204e-37], [-8.732268231348053e-36, 9.849803898086924, -1.454235952737064e-17], [1.9676175886734598e-35, -1.4311179014239757e-17, 9.849803898195152]]) forces = [[ 6.26587201e-10 -1.01496714e-09 1.76357037e-10] [-6.26587201e-10 1.01496714e-09 1.76357037e-10] [ 1.01496714e-09 6.26587201e-10 1.76357037e-10] [-1.01496714e-09 -6.26587201e-10 1.76357037e-10] [-6.26587201e-10 -1.01496714e-09 -1.76357037e-10] [ 6.26587201e-10 1.01496714e-09 -1.76357037e-10] [-1.01496714e-09 6.26587201e-10 -1.76357037e-10] [ 1.01496714e-09 -6.26587201e-10 -1.76357037e-10] [ 1.13166650e-09 -2.82054534e-10 1.28082935e-09] [-1.13166650e-09 2.82054534e-10 1.28082935e-09] [ 2.82054534e-10 1.13166650e-09 1.28082935e-09] [-2.82054534e-10 -1.13166650e-09 1.28082935e-09] [-1.13166650e-09 -2.82054534e-10 -1.28082935e-09] [ 1.13166650e-09 2.82054534e-10 -1.28082935e-09] [-2.82054534e-10 1.13166650e-09 -1.28082935e-09] [ 2.82054534e-10 -1.13166650e-09 -1.28082935e-09] [-6.79348022e-10 -1.43668576e-09 1.49506272e-09] [ 6.79348022e-10 1.43668576e-09 1.49506272e-09] [ 1.43668576e-09 -6.79348022e-10 1.49506272e-09] [-1.43668576e-09 6.79348022e-10 1.49506272e-09] [ 6.79348022e-10 -1.43668576e-09 -1.49506272e-09] [-6.79348022e-10 1.43668576e-09 -1.49506272e-09] [-1.43668576e-09 -6.79348022e-10 -1.49506272e-09] [ 1.43668576e-09 6.79348022e-10 -1.49506272e-09] [ 3.39547672e-09 3.39547672e-09 -5.01506195e-27] [-3.39547672e-09 -3.39547672e-09 5.00923436e-27] [-3.39547672e-09 3.39547672e-09 -5.00923436e-27] [ 3.39547672e-09 -3.39547672e-09 5.01263379e-27] [ 5.48538083e-10 -1.78741388e-09 9.27684041e-10] [-5.48538083e-10 1.78741388e-09 9.27684041e-10] [ 1.78741388e-09 5.48538083e-10 9.27684041e-10] [-1.78741388e-09 -5.48538083e-10 9.27684041e-10] [-5.48538083e-10 -1.78741388e-09 -9.27684041e-10] [ 5.48538083e-10 1.78741388e-09 -9.27684041e-10] [-1.78741388e-09 5.48538083e-10 -9.27684041e-10] [ 1.78741388e-09 -5.48538083e-10 -9.27684041e-10]] stress = [-1.43755158e-11 -1.43755158e-11 -2.84166559e-12 -8.04626324e-28 2.30402622e-47 -1.25694072e-63] energy per atom = -7.343966132675133 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP36_92_3b_ab, while relaxed is A2B_cI36_214_h_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.