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 10:53:52 -162.465646 0.794528 BFGS: 1 10:53:52 -162.539722 0.532675 BFGS: 2 10:53:52 -162.613731 0.388250 BFGS: 3 10:53:52 -162.620691 0.351498 BFGS: 4 10:53:52 -162.635616 0.244924 BFGS: 5 10:53:52 -162.641663 0.187251 BFGS: 6 10:53:52 -162.649369 0.136213 BFGS: 7 10:53:52 -162.653269 0.143466 BFGS: 8 10:53:52 -162.659567 0.137170 BFGS: 9 10:53:52 -162.661002 0.138737 BFGS: 10 10:53:52 -162.662115 0.129791 BFGS: 11 10:53:52 -162.662880 0.113671 BFGS: 12 10:53:52 -162.663544 0.088577 BFGS: 13 10:53:52 -162.664546 0.056275 BFGS: 14 10:53:52 -162.665362 0.048642 BFGS: 15 10:53:52 -162.665651 0.021118 BFGS: 16 10:53:52 -162.665688 0.007829 BFGS: 17 10:53:52 -162.665769 0.005826 BFGS: 18 10:53:52 -162.665733 0.004011 BFGS: 19 10:53:52 -162.665743 0.001773 BFGS: 20 10:53:52 -162.665815 0.000999 BFGS: 21 10:53:52 -162.665746 0.001024 BFGS: 22 10:53:52 -162.665743 0.000905 BFGS: 23 10:53:52 -162.665810 0.000665 BFGS: 24 10:53:53 -162.665741 0.000593 BFGS: 25 10:53:53 -162.665741 0.000410 BFGS: 26 10:53:53 -162.665745 0.000167 BFGS: 27 10:53:53 -162.665742 0.000007 BFGS: 28 10:53:53 -162.665748 0.000002 BFGS: 29 10:53:53 -162.665744 0.000000 BFGS: 30 10:53:53 -162.665744 0.000000 BFGS: 31 10:53:53 -162.665744 0.000000 BFGS: 32 10:53:53 -162.665741 0.000000 BFGS: 33 10:53:53 -162.665744 0.000001 BFGS: 34 10:53:53 -162.665744 0.000000 BFGS: 35 10:53:53 -162.665743 0.000000 BFGS: 36 10:53:53 -162.665743 0.000000 BFGS: 37 10:53:53 -162.665742 0.000000 BFGS: 38 10:53:53 -162.665746 0.000001 BFGS: 39 10:53:53 -162.665744 0.000000 BFGS: 40 10:53:53 -162.665746 0.000000 BFGS: 41 10:53:53 -162.665797 0.000072 BFGS: 42 10:53:53 -162.665744 0.000045 BFGS: 43 10:53:53 -162.665743 0.000026 BFGS: 44 10:53:53 -162.665745 0.000006 BFGS: 45 10:53:53 -162.665812 0.000091 BFGS: 46 10:53:53 -162.665747 0.000008 BFGS: 47 10:53:53 -162.665742 0.000006 BFGS: 48 10:53:53 -162.665745 0.000006 BFGS: 49 10:53:53 -162.665740 0.000006 BFGS: 50 10:53:53 -162.665745 0.000007 BFGS: 51 10:53:53 -162.665742 0.000001 BFGS: 52 10:53:53 -162.665747 0.000000 BFGS: 53 10:53:53 -162.665742 0.000001 BFGS: 54 10:53:53 -162.665737 0.000001 BFGS: 55 10:53:53 -162.665742 0.000000 BFGS: 56 10:53:53 -162.665744 0.000001 BFGS: 57 10:53:53 -162.665741 0.000000 BFGS: 58 10:53:53 -162.665745 0.000000 BFGS: 59 10:53:53 -162.665741 0.000000 BFGS: 60 10:53:53 -162.665745 0.000000 BFGS: 61 10:53:53 -162.665741 0.000000 BFGS: 62 10:53:53 -162.665743 0.000000 BFGS: 63 10:53:53 -162.665742 0.000000 BFGS: 64 10:53:53 -162.665742 0.000000 BFGS: 65 10:53:53 -162.665745 0.000000 BFGS: 66 10:53:53 -162.665743 0.000000 BFGS: 67 10:53:53 -162.665743 0.000000 BFGS: 68 10:53:53 -162.665743 0.000000 BFGS: 69 10:53:53 -162.665743 0.000000 BFGS: 70 10:53:53 -162.665743 0.000000 BFGS: 71 10:53:53 -162.665743 0.000000 BFGS: 72 10:53:53 -162.665743 0.000000 BFGS: 73 10:53:53 -162.665743 0.000000 BFGS: 74 10:53:53 -162.665743 0.000000 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