element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_13_abce_g Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6809', '1.0008118', '2.0882309', '128.4621', '0.82999829', '0.84805255', '0.27391566', '0.55606765'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0. ] [0. 0.5 0. ] [0. 0.82999829 0.25 ] [0.84805255 0.27391566 0.55606765]] spacegroup = 13 cell = [[4.6809, 0, 0], [0, 4.6847, 0], [-6.0798945259744, 0, 7.6538616131353]] ========================================= Step Time Energy fmax BFGS: 0 15:54:57 -79.925456 1.511602 BFGS: 1 15:54:57 -80.069031 1.323145 BFGS: 2 15:54:57 -80.228057 1.169234 BFGS: 3 15:54:57 -80.350809 1.183640 BFGS: 4 15:54:57 -80.461661 1.015964 BFGS: 5 15:54:58 -80.558648 0.927331 BFGS: 6 15:54:58 -80.643497 0.825786 BFGS: 7 15:54:58 -80.718376 0.765152 BFGS: 8 15:54:58 -80.784118 0.732142 BFGS: 9 15:54:58 -80.841268 0.668697 BFGS: 10 15:54:58 -80.889903 0.579220 BFGS: 11 15:54:58 -80.930097 0.485530 BFGS: 12 15:54:58 -80.962119 0.473432 BFGS: 13 15:54:58 -80.986519 0.477683 BFGS: 14 15:54:58 -81.004688 0.487440 BFGS: 15 15:54:58 -81.019441 0.490155 BFGS: 16 15:54:58 -81.034620 0.476487 BFGS: 17 15:54:58 -81.053447 0.438101 BFGS: 18 15:54:58 -81.076103 0.396474 BFGS: 19 15:54:58 -81.101599 0.410751 BFGS: 20 15:54:58 -81.128969 0.477479 BFGS: 21 15:54:58 -81.157407 0.561789 BFGS: 22 15:54:58 -81.186304 0.639644 BFGS: 23 15:54:58 -81.214646 0.704731 BFGS: 24 15:54:58 -81.242558 0.757166 BFGS: 25 15:54:58 -81.269715 0.794463 BFGS: 26 15:54:58 -81.295923 0.814112 BFGS: 27 15:54:58 -81.321155 0.814005 BFGS: 28 15:54:58 -81.345614 0.792843 BFGS: 29 15:54:58 -81.369792 0.816835 BFGS: 30 15:54:58 -81.394248 0.888148 BFGS: 31 15:54:58 -81.421081 0.946616 BFGS: 32 15:54:58 -81.451045 0.986864 BFGS: 33 15:54:58 -81.484509 1.005899 BFGS: 34 15:54:58 -81.521213 1.013258 BFGS: 35 15:54:58 -81.559848 1.013992 BFGS: 36 15:54:58 -81.600021 0.996045 BFGS: 37 15:54:58 -81.641181 0.962016 BFGS: 38 15:54:58 -81.682803 0.913974 BFGS: 39 15:54:58 -81.724411 0.853236 BFGS: 40 15:54:58 -81.765514 0.780387 BFGS: 41 15:54:58 -81.805519 0.695431 BFGS: 42 15:54:58 -81.843641 0.640603 BFGS: 43 15:54:58 -81.878786 0.584027 BFGS: 44 15:54:58 -81.909434 0.497220 BFGS: 45 15:54:58 -81.933605 0.362669 BFGS: 46 15:54:58 -81.947840 0.186624 BFGS: 47 15:54:58 -81.952243 0.199219 BFGS: 48 15:54:58 -81.957773 0.201977 BFGS: 49 15:54:58 -81.959540 0.181827 BFGS: 50 15:54:58 -81.962550 0.135070 BFGS: 51 15:54:58 -81.966379 0.131963 BFGS: 52 15:54:58 -81.971095 0.110957 BFGS: 53 15:54:58 -81.973934 0.067423 BFGS: 54 15:54:58 -81.974735 0.031233 BFGS: 55 15:54:58 -81.974836 0.011966 BFGS: 56 15:54:58 -81.974848 0.002945 BFGS: 57 15:54:58 -81.974850 0.002839 BFGS: 58 15:54:58 -81.974851 0.003015 BFGS: 59 15:54:58 -81.974851 0.003153 BFGS: 60 15:54:58 -81.974852 0.003236 BFGS: 61 15:54:58 -81.974855 0.003013 BFGS: 62 15:54:58 -81.974858 0.002637 BFGS: 63 15:54:58 -81.974861 0.001827 BFGS: 64 15:54:58 -81.974862 0.000796 BFGS: 65 15:54:58 -81.974862 0.000354 BFGS: 66 15:54:58 -81.974862 0.000236 BFGS: 67 15:54:58 -81.974862 0.000096 BFGS: 68 15:54:58 -81.974862 0.000013 BFGS: 69 15:54:58 -81.974862 0.000003 BFGS: 70 15:54:58 -81.974862 0.000000 BFGS: 71 15:54:58 -81.974862 0.000000 BFGS: 72 15:54:58 -81.974862 0.000000 Minimization converged after 72 steps. Maximum force component: 7.721625543009042e-10 eV/Angstrom Maximum stress component: 1.9665147300548914e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [9.77209697e-52 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.57226958e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.33146882e-33 5.00000000e-01 1.96147447e-33] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [8.27177696e-17 7.91067197e-01 2.50000000e-01] [1.00000000e+00 2.08932803e-01 7.50000000e-01] [9.22334517e-01 2.54633001e-01 5.65603501e-01] [7.76654833e-02 2.54633001e-01 9.34396499e-01] [7.76654833e-02 7.45366999e-01 4.34396499e-01] [9.22334517e-01 7.45366999e-01 6.56035008e-02]] cellpar = Cell([[5.286775237106668, 8.481483246194386e-18, 0.5047595715758155], [8.56937817973688e-18, 5.111297536770336, 1.9468347217186762e-17], [-6.014394528546127, 1.9231096576862445e-17, 7.280799708179806]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.68871217e-28 5.18247558e-10 1.97394562e-27] [-8.68871217e-28 -5.18247558e-10 -1.97394562e-27] [ 7.72162554e-10 4.01891333e-10 -6.93708988e-10] [-7.72162554e-10 4.01891333e-10 6.93708988e-10] [-7.72162554e-10 -4.01891333e-10 6.93708988e-10] [ 7.72162554e-10 -4.01891333e-10 -6.93708988e-10]] stress = [-2.48901811e-12 -2.11973907e-12 -1.96651473e-11 -3.08755583e-29 1.09634195e-11 8.47842015e-30] energy per atom = -6.831238506850937 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0