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 16:21:11 -261.807668 2.803803 BFGS: 1 16:21:12 -263.128219 1.505776 BFGS: 2 16:21:12 -263.510366 0.433050 BFGS: 3 16:21:12 -263.554731 0.310312 BFGS: 4 16:21:12 -263.626723 0.191899 BFGS: 5 16:21:13 -263.640453 0.179238 BFGS: 6 16:21:13 -263.667709 0.226503 BFGS: 7 16:21:13 -263.704309 0.287804 BFGS: 8 16:21:13 -263.762003 0.336104 BFGS: 9 16:21:13 -263.817323 0.287423 BFGS: 10 16:21:13 -263.864879 0.249841 BFGS: 11 16:21:13 -263.900922 0.266385 BFGS: 12 16:21:14 -263.937019 0.221703 BFGS: 13 16:21:14 -263.972859 0.280473 BFGS: 14 16:21:14 -264.008634 0.342689 BFGS: 15 16:21:14 -264.043500 0.349406 BFGS: 16 16:21:15 -264.077328 0.329763 BFGS: 17 16:21:15 -264.109354 0.319656 BFGS: 18 16:21:15 -264.138832 0.327150 BFGS: 19 16:21:15 -264.165215 0.330548 BFGS: 20 16:21:15 -264.188186 0.330112 BFGS: 21 16:21:15 -264.207629 0.325944 BFGS: 22 16:21:15 -264.223596 0.317985 BFGS: 23 16:21:15 -264.236333 0.305936 BFGS: 24 16:21:15 -264.246414 0.288983 BFGS: 25 16:21:16 -264.255278 0.264841 BFGS: 26 16:21:16 -264.265342 0.233864 BFGS: 27 16:21:16 -264.284032 0.194257 BFGS: 28 16:21:16 -264.302142 0.201838 BFGS: 29 16:21:17 -264.319137 0.174115 BFGS: 30 16:21:17 -264.332728 0.120363 BFGS: 31 16:21:17 -264.340455 0.097503 BFGS: 32 16:21:17 -264.342901 0.107692 BFGS: 33 16:21:17 -264.345269 0.115450 BFGS: 34 16:21:17 -264.346052 0.115930 BFGS: 35 16:21:17 -264.347771 0.116997 BFGS: 36 16:21:18 -264.350183 0.119641 BFGS: 37 16:21:18 -264.353680 0.123831 BFGS: 38 16:21:18 -264.356582 0.125269 BFGS: 39 16:21:18 -264.358526 0.122953 BFGS: 40 16:21:18 -264.360189 0.117481 BFGS: 41 16:21:19 -264.362944 0.105006 BFGS: 42 16:21:19 -264.366996 0.084679 BFGS: 43 16:21:19 -264.371753 0.063762 BFGS: 44 16:21:19 -264.376752 0.056449 BFGS: 45 16:21:19 -264.380570 0.029836 BFGS: 46 16:21:20 -264.381044 0.010191 BFGS: 47 16:21:20 -264.381147 0.004234 BFGS: 48 16:21:20 -264.381153 0.003959 BFGS: 49 16:21:20 -264.381158 0.003808 BFGS: 50 16:21:20 -264.381171 0.003887 BFGS: 51 16:21:21 -264.381202 0.004676 BFGS: 52 16:21:21 -264.381275 0.007462 BFGS: 53 16:21:21 -264.381438 0.012961 BFGS: 54 16:21:21 -264.381766 0.021068 BFGS: 55 16:21:21 -264.382246 0.027096 BFGS: 56 16:21:21 -264.382611 0.019537 BFGS: 57 16:21:21 -264.382753 0.007299 BFGS: 58 16:21:21 -264.382776 0.001926 BFGS: 59 16:21:22 -264.382780 0.001103 BFGS: 60 16:21:22 -264.382781 0.000310 BFGS: 61 16:21:22 -264.382781 0.000074 BFGS: 62 16:21:22 -264.382781 0.000017 BFGS: 63 16:21:22 -264.382781 0.000005 BFGS: 64 16:21:22 -264.382781 0.000002 BFGS: 65 16:21:22 -264.382781 0.000001 BFGS: 66 16:21:22 -264.382781 0.000000 BFGS: 67 16:21:23 -264.382781 0.000000 BFGS: 68 16:21:23 -264.382781 0.000000 BFGS: 69 16:21:23 -264.382781 0.000000 Minimization converged after 69 steps. Maximum force component: 3.39546244593203e-09 eV/Angstrom Maximum stress component: 1.4375103784342202e-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 1.32327482e-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 4.52846960e-32] [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 8.08540481e-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] [8.08542517e-12 3.75000000e-01 8.75000000e-01] [1.00000000e+00 6.25000000e-01 3.75000000e-01]] cellpar = Cell([[9.849803898086927, -4.970914553372964e-36, -2.5346862620031776e-36], [-4.166817854018511e-37, 9.849803898086925, 1.2414049779989957e-17], [1.749211062286393e-51, 1.2518805492212121e-17, 9.849803898195157]]) forces = [[ 6.26586541e-10 -1.01495583e-09 1.76346536e-10] [-6.26586541e-10 1.01495583e-09 1.76346536e-10] [ 1.01495583e-09 6.26586541e-10 1.76346536e-10] [-1.01495583e-09 -6.26586541e-10 1.76346536e-10] [-6.26586541e-10 -1.01495583e-09 -1.76346536e-10] [ 6.26586541e-10 1.01495583e-09 -1.76346536e-10] [-1.01495583e-09 6.26586541e-10 -1.76346536e-10] [ 1.01495583e-09 -6.26586541e-10 -1.76346536e-10] [ 1.13169515e-09 -2.82030952e-10 1.28084664e-09] [-1.13169515e-09 2.82030952e-10 1.28084664e-09] [ 2.82030952e-10 1.13169515e-09 1.28084664e-09] [-2.82030952e-10 -1.13169515e-09 1.28084664e-09] [-1.13169515e-09 -2.82030952e-10 -1.28084664e-09] [ 1.13169515e-09 2.82030952e-10 -1.28084664e-09] [-2.82030952e-10 1.13169515e-09 -1.28084664e-09] [ 2.82030952e-10 -1.13169515e-09 -1.28084664e-09] [-6.79339484e-10 -1.43666495e-09 1.49503322e-09] [ 6.79339484e-10 1.43666495e-09 1.49503322e-09] [ 1.43666495e-09 -6.79339484e-10 1.49503322e-09] [-1.43666495e-09 6.79339484e-10 1.49503322e-09] [ 6.79339484e-10 -1.43666495e-09 -1.49503322e-09] [-6.79339484e-10 1.43666495e-09 -1.49503322e-09] [-1.43666495e-09 -6.79339484e-10 -1.49503322e-09] [ 1.43666495e-09 6.79339484e-10 -1.49503322e-09] [ 3.39546245e-09 3.39546245e-09 4.27844793e-27] [-3.39546245e-09 -3.39546245e-09 -4.27990482e-27] [-3.39546245e-09 3.39546245e-09 4.27941919e-27] [ 3.39546245e-09 -3.39546245e-09 -4.27941919e-27] [ 5.48507861e-10 -1.78744694e-09 9.27696031e-10] [-5.48507861e-10 1.78744694e-09 9.27696031e-10] [ 1.78744694e-09 5.48507861e-10 9.27696031e-10] [-1.78744694e-09 -5.48507861e-10 9.27696031e-10] [-5.48507861e-10 -1.78744694e-09 -9.27696031e-10] [ 5.48507861e-10 1.78744694e-09 -9.27696031e-10] [-1.78744694e-09 5.48507861e-10 -9.27696031e-10] [ 1.78744694e-09 -5.48507861e-10 -9.27696031e-10]] stress = [-1.43751038e-11 -1.43751038e-11 -2.84078021e-12 -2.06205538e-27 2.04836216e-63 -4.03435615e-66] energy per atom = -7.34396613267513 =============================================== 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.