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 11:29:23 -261.807668 2.803803 BFGS: 1 11:29:23 -263.128219 1.505776 BFGS: 2 11:29:23 -263.510366 0.433050 BFGS: 3 11:29:23 -263.554731 0.310312 BFGS: 4 11:29:23 -263.626723 0.191899 BFGS: 5 11:29:23 -263.640453 0.179238 BFGS: 6 11:29:23 -263.667709 0.226503 BFGS: 7 11:29:23 -263.704309 0.287804 BFGS: 8 11:29:23 -263.762003 0.336104 BFGS: 9 11:29:23 -263.817323 0.287423 BFGS: 10 11:29:23 -263.864879 0.249841 BFGS: 11 11:29:23 -263.900922 0.266385 BFGS: 12 11:29:23 -263.937019 0.221703 BFGS: 13 11:29:23 -263.972859 0.280473 BFGS: 14 11:29:23 -264.008634 0.342689 BFGS: 15 11:29:23 -264.043500 0.349406 BFGS: 16 11:29:23 -264.077328 0.329763 BFGS: 17 11:29:23 -264.109354 0.319656 BFGS: 18 11:29:23 -264.138832 0.327150 BFGS: 19 11:29:23 -264.165215 0.330548 BFGS: 20 11:29:23 -264.188186 0.330112 BFGS: 21 11:29:23 -264.207629 0.325944 BFGS: 22 11:29:23 -264.223596 0.317985 BFGS: 23 11:29:23 -264.236333 0.305936 BFGS: 24 11:29:23 -264.246414 0.288983 BFGS: 25 11:29:23 -264.255278 0.264841 BFGS: 26 11:29:23 -264.265342 0.233864 BFGS: 27 11:29:23 -264.284032 0.194257 BFGS: 28 11:29:23 -264.302142 0.201838 BFGS: 29 11:29:23 -264.319137 0.174115 BFGS: 30 11:29:23 -264.332728 0.120363 BFGS: 31 11:29:23 -264.340455 0.097503 BFGS: 32 11:29:23 -264.342901 0.107692 BFGS: 33 11:29:23 -264.345269 0.115450 BFGS: 34 11:29:23 -264.346052 0.115930 BFGS: 35 11:29:23 -264.347771 0.116997 BFGS: 36 11:29:23 -264.350183 0.119641 BFGS: 37 11:29:23 -264.353680 0.123831 BFGS: 38 11:29:23 -264.356582 0.125269 BFGS: 39 11:29:23 -264.358526 0.122953 BFGS: 40 11:29:24 -264.360189 0.117481 BFGS: 41 11:29:24 -264.362944 0.105006 BFGS: 42 11:29:24 -264.366996 0.084679 BFGS: 43 11:29:24 -264.371753 0.063762 BFGS: 44 11:29:24 -264.376752 0.056449 BFGS: 45 11:29:24 -264.380570 0.029836 BFGS: 46 11:29:24 -264.381044 0.010191 BFGS: 47 11:29:24 -264.381147 0.004234 BFGS: 48 11:29:24 -264.381153 0.003959 BFGS: 49 11:29:24 -264.381158 0.003808 BFGS: 50 11:29:24 -264.381171 0.003887 BFGS: 51 11:29:24 -264.381202 0.004676 BFGS: 52 11:29:24 -264.381275 0.007462 BFGS: 53 11:29:24 -264.381438 0.012961 BFGS: 54 11:29:25 -264.381766 0.021068 BFGS: 55 11:29:25 -264.382246 0.027096 BFGS: 56 11:29:25 -264.382611 0.019537 BFGS: 57 11:29:25 -264.382753 0.007299 BFGS: 58 11:29:25 -264.382776 0.001926 BFGS: 59 11:29:25 -264.382780 0.001103 BFGS: 60 11:29:25 -264.382781 0.000310 BFGS: 61 11:29:25 -264.382781 0.000074 BFGS: 62 11:29:25 -264.382781 0.000017 BFGS: 63 11:29:25 -264.382781 0.000005 BFGS: 64 11:29:25 -264.382781 0.000002 BFGS: 65 11:29:25 -264.382781 0.000001 BFGS: 66 11:29:25 -264.382781 0.000000 BFGS: 67 11:29:25 -264.382781 0.000000 BFGS: 68 11:29:25 -264.382781 0.000000 BFGS: 69 11:29:25 -264.382781 0.000000 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.