element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP12_60_d_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1143', '1.2352283', '1.1008677', '0.8479227', '0.26915647', '0.61764058', '0.080012681'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.26915647 0.61764058 0.08001268] [0. 0.8479227 0.25 ]] spacegroup = 60 cell = [[4.1143, 0, 0], [0, 5.0821, 0], [0, 0, 4.5293]] ========================================= Step Time Energy fmax BFGS: 0 18:37:23 -162.465646 0.7945 BFGS: 1 18:37:23 -162.539722 0.5327 BFGS: 2 18:37:23 -162.613731 0.3882 BFGS: 3 18:37:23 -162.620691 0.3515 BFGS: 4 18:37:23 -162.635616 0.2449 BFGS: 5 18:37:23 -162.641663 0.1873 BFGS: 6 18:37:23 -162.649369 0.1362 BFGS: 7 18:37:23 -162.653269 0.1435 BFGS: 8 18:37:23 -162.659567 0.1372 BFGS: 9 18:37:23 -162.661002 0.1387 BFGS: 10 18:37:23 -162.662115 0.1298 BFGS: 11 18:37:23 -162.662880 0.1137 BFGS: 12 18:37:23 -162.663544 0.0886 BFGS: 13 18:37:23 -162.664546 0.0563 BFGS: 14 18:37:23 -162.665362 0.0486 BFGS: 15 18:37:23 -162.665651 0.0211 BFGS: 16 18:37:23 -162.665688 0.0078 BFGS: 17 18:37:23 -162.665769 0.0058 BFGS: 18 18:37:23 -162.665733 0.0040 BFGS: 19 18:37:23 -162.665743 0.0018 BFGS: 20 18:37:23 -162.665815 0.0010 BFGS: 21 18:37:23 -162.665746 0.0010 BFGS: 22 18:37:23 -162.665743 0.0009 BFGS: 23 18:37:23 -162.665810 0.0007 BFGS: 24 18:37:23 -162.665741 0.0006 BFGS: 25 18:37:23 -162.665741 0.0004 BFGS: 26 18:37:23 -162.665745 0.0002 BFGS: 27 18:37:23 -162.665742 0.0000 BFGS: 28 18:37:23 -162.665748 0.0000 BFGS: 29 18:37:23 -162.665744 0.0000 BFGS: 30 18:37:23 -162.665744 0.0000 BFGS: 31 18:37:23 -162.665744 0.0000 BFGS: 32 18:37:23 -162.665741 0.0000 BFGS: 33 18:37:23 -162.665744 0.0000 BFGS: 34 18:37:23 -162.665744 0.0000 BFGS: 35 18:37:23 -162.665743 0.0000 BFGS: 36 18:37:23 -162.665743 0.0000 BFGS: 37 18:37:23 -162.665742 0.0000 BFGS: 38 18:37:23 -162.665746 0.0000 BFGS: 39 18:37:23 -162.665744 0.0000 BFGS: 40 18:37:23 -162.665746 0.0000 BFGS: 41 18:37:23 -162.665797 0.0001 BFGS: 42 18:37:23 -162.665744 0.0000 BFGS: 43 18:37:23 -162.665743 0.0000 BFGS: 44 18:37:23 -162.665745 0.0000 BFGS: 45 18:37:23 -162.665812 0.0001 BFGS: 46 18:37:23 -162.665747 0.0000 BFGS: 47 18:37:23 -162.665742 0.0000 BFGS: 48 18:37:23 -162.665745 0.0000 BFGS: 49 18:37:23 -162.665740 0.0000 BFGS: 50 18:37:23 -162.665745 0.0000 BFGS: 51 18:37:23 -162.665742 0.0000 BFGS: 52 18:37:23 -162.665747 0.0000 BFGS: 53 18:37:23 -162.665742 0.0000 BFGS: 54 18:37:23 -162.665737 0.0000 BFGS: 55 18:37:23 -162.665742 0.0000 BFGS: 56 18:37:23 -162.665744 0.0000 BFGS: 57 18:37:23 -162.665741 0.0000 BFGS: 58 18:37:23 -162.665745 0.0000 BFGS: 59 18:37:23 -162.665741 0.0000 BFGS: 60 18:37:23 -162.665745 0.0000 BFGS: 61 18:37:23 -162.665741 0.0000 BFGS: 62 18:37:23 -162.665743 0.0000 BFGS: 63 18:37:23 -162.665742 0.0000 BFGS: 64 18:37:23 -162.665742 0.0000 BFGS: 65 18:37:23 -162.665745 0.0000 BFGS: 66 18:37:23 -162.665743 0.0000 BFGS: 67 18:37:23 -162.665743 0.0000 BFGS: 68 18:37:23 -162.665743 0.0000 BFGS: 69 18:37:23 -162.665743 0.0000 BFGS: 70 18:37:23 -162.665743 0.0000 BFGS: 71 18:37:23 -162.665743 0.0000 BFGS: 72 18:37:23 -162.665743 0.0000 BFGS: 73 18:37:23 -162.665743 0.0000 BFGS: 74 18:37:23 -162.665743 0.0000 Minimization converged after 74 steps. Maximum force component: 8.4795273693275e-09 eV/Angstrom Maximum stress component: 1.1892802058297983e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.73786587e-01 6.23227154e-01 8.27682929e-02] [2.26213413e-01 8.76772846e-01 5.82768293e-01] [7.26213413e-01 6.23227154e-01 4.17231707e-01] [7.73786587e-01 8.76772846e-01 9.17231707e-01] [7.26213413e-01 3.76772846e-01 9.17231707e-01] [7.73786587e-01 1.23227154e-01 4.17231707e-01] [2.73786587e-01 3.76772846e-01 5.82768293e-01] [2.26213413e-01 1.23227154e-01 8.27682929e-02] [0.00000000e+00 8.46404420e-01 2.50000000e-01] [5.00000000e-01 6.53595580e-01 7.50000000e-01] [3.33305643e-32 1.53595580e-01 7.50000000e-01] [5.00000000e-01 3.46404420e-01 2.50000000e-01]] cellpar = Cell([[4.14064921776448, -1.1441347694124094e-36, 0.0], [-3.27561020754936e-36, 5.008202839044852, 0.0], [0.0, 0.0, 4.483987924376719]]) forces = [[-3.52382477e-09 -8.26563825e-10 2.00533645e-10] [ 3.52382477e-09 8.26563825e-10 2.00533645e-10] [ 3.52382477e-09 -8.26563825e-10 -2.00533645e-10] [-3.52382477e-09 8.26563825e-10 -2.00533645e-10] [ 3.52382477e-09 8.26563825e-10 -2.00533645e-10] [-3.52382477e-09 -8.26563825e-10 -2.00533645e-10] [-3.52382477e-09 8.26563825e-10 2.00533645e-10] [ 3.52382477e-09 -8.26563825e-10 2.00533645e-10] [-8.16599073e-31 -8.47952737e-09 0.00000000e+00] [-5.54602665e-45 8.47952737e-09 -8.84310693e-31] [ 8.16599073e-31 8.47952737e-09 4.42155347e-31] [ 5.54602665e-45 -8.47952737e-09 1.76862139e-30]] stress = [-3.92313032e-10 -8.69309091e-10 1.18928021e-09 0.00000000e+00 0.00000000e+00 -4.75510484e-33] energy per atom = -13.555478566362902 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0