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_BroughtonMeliVashishta_1997_SiO__SM_422553794879_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 13:53:58 -14.904253 0.546059 BFGS: 1 13:53:58 -14.921021 0.498918 BFGS: 2 13:53:58 -14.999373 0.374499 BFGS: 3 13:53:58 -15.030133 0.443028 BFGS: 4 13:53:58 -15.045438 0.416355 BFGS: 5 13:53:58 -15.096685 0.359941 BFGS: 6 13:53:58 -15.133474 0.369164 BFGS: 7 13:53:58 -15.160435 0.375843 BFGS: 8 13:53:58 -15.183206 0.416538 BFGS: 9 13:53:58 -15.205793 0.510979 BFGS: 10 13:53:58 -15.229879 0.583018 BFGS: 11 13:53:58 -15.255793 0.635761 BFGS: 12 13:53:58 -15.283295 0.674713 BFGS: 13 13:53:58 -15.312096 0.703572 BFGS: 14 13:53:58 -15.341838 0.727554 BFGS: 15 13:53:58 -15.372416 0.748748 BFGS: 16 13:53:58 -15.403660 0.769279 BFGS: 17 13:53:58 -15.435246 0.790309 BFGS: 18 13:53:58 -15.473940 0.823207 BFGS: 19 13:53:58 -15.534193 0.873914 BFGS: 20 13:53:58 -15.633341 0.915135 BFGS: 21 13:53:58 -15.751622 0.880205 BFGS: 22 13:53:58 -15.861609 0.747856 BFGS: 23 13:53:58 -15.939614 0.577714 BFGS: 24 13:53:58 -15.994039 0.415212 BFGS: 25 13:53:58 -16.034984 0.342402 BFGS: 26 13:53:58 -16.068246 0.326849 BFGS: 27 13:53:58 -16.096685 0.307477 BFGS: 28 13:53:58 -16.121611 0.285667 BFGS: 29 13:53:58 -16.143567 0.262186 BFGS: 30 13:53:58 -16.162899 0.237572 BFGS: 31 13:53:58 -16.179820 0.212139 BFGS: 32 13:53:58 -16.194539 0.208263 BFGS: 33 13:53:58 -16.207219 0.218464 BFGS: 34 13:53:58 -16.218039 0.223250 BFGS: 35 13:53:58 -16.227155 0.215262 BFGS: 36 13:53:58 -16.234746 0.200865 BFGS: 37 13:53:58 -16.240972 0.183406 BFGS: 38 13:53:58 -16.245999 0.200062 BFGS: 39 13:53:58 -16.249745 0.210488 BFGS: 40 13:53:58 -16.252143 0.204625 BFGS: 41 13:53:58 -16.255217 0.182796 BFGS: 42 13:53:58 -16.257624 0.155778 BFGS: 43 13:53:58 -16.260549 0.137393 BFGS: 44 13:53:58 -16.265285 0.132937 BFGS: 45 13:53:58 -16.271926 0.124588 BFGS: 46 13:53:58 -16.279836 0.114699 BFGS: 47 13:53:58 -16.288072 0.103948 BFGS: 48 13:53:58 -16.295762 0.092269 BFGS: 49 13:53:58 -16.302020 0.080436 BFGS: 50 13:53:58 -16.306631 0.068780 BFGS: 51 13:53:58 -16.309585 0.056620 BFGS: 52 13:53:58 -16.310844 0.042167 BFGS: 53 13:53:58 -16.310989 0.039781 BFGS: 54 13:53:58 -16.311241 0.036565 BFGS: 55 13:53:58 -16.311422 0.035258 BFGS: 56 13:53:58 -16.311569 0.035481 BFGS: 57 13:53:58 -16.311672 0.036624 BFGS: 58 13:53:58 -16.311782 0.037813 BFGS: 59 13:53:58 -16.311957 0.038573 BFGS: 60 13:53:58 -16.312315 0.037960 BFGS: 61 13:53:58 -16.313031 0.033606 BFGS: 62 13:53:58 -16.314067 0.035689 BFGS: 63 13:53:58 -16.315093 0.029199 BFGS: 64 13:53:58 -16.315730 0.013841 BFGS: 65 13:53:58 -16.315816 0.008354 BFGS: 66 13:53:58 -16.315830 0.008676 BFGS: 67 13:53:58 -16.315833 0.008703 BFGS: 68 13:53:58 -16.315846 0.008565 BFGS: 69 13:53:58 -16.315872 0.008057 BFGS: 70 13:53:58 -16.315930 0.006557 BFGS: 71 13:53:58 -16.316021 0.007035 BFGS: 72 13:53:58 -16.316105 0.004930 BFGS: 73 13:53:58 -16.316136 0.001627 BFGS: 74 13:53:58 -16.316140 0.000180 BFGS: 75 13:53:58 -16.316141 0.000024 BFGS: 76 13:53:58 -16.316141 0.000008 BFGS: 77 13:53:58 -16.316141 0.000003 BFGS: 78 13:53:58 -16.316141 0.000000 BFGS: 79 13:53:58 -16.316141 0.000000 BFGS: 80 13:53:58 -16.316141 0.000000 Minimization converged after 80 steps. Maximum force component: 2.996460307790739e-09 eV/Angstrom Maximum stress component: 9.113361950793539e-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] [1.00000000e+00 1.42116589e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.47868873e-17] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.48221870e-34 5.00000000e-01 3.31246880e-34] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.01637355e-01 2.50000000e-01] [6.89002489e-16 2.98362645e-01 7.50000000e-01] [8.19104321e-01 3.69381685e-01 5.64090580e-01] [1.80895679e-01 3.69381685e-01 9.35909420e-01] [1.80895679e-01 6.30618315e-01 4.35909420e-01] [8.19104321e-01 6.30618315e-01 6.40905799e-02]] cellpar = Cell([[5.156187338434073, 1.4599649558607256e-18, 0.4234148477447259], [2.941723055957076e-19, 5.42070409266295, 5.475976775365478e-18], [-5.949339259201023, 6.6125657507347075e-18, 7.65130929818462]]) 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] [ 1.13934877e-28 2.09947450e-09 2.12088198e-27] [-1.12839788e-28 -2.09947450e-09 -2.12159470e-27] [ 2.99646031e-09 1.71795344e-10 -7.50755386e-10] [-2.99646031e-09 1.71795344e-10 7.50755386e-10] [-2.99646031e-09 -1.71795344e-10 7.50755386e-10] [ 2.99646031e-09 -1.71795344e-10 -7.50755386e-10]] stress = [ 3.68209567e-11 -2.96477298e-14 -9.11336195e-11 6.58928675e-30 -3.56648174e-11 -2.75415595e-30] energy per atom = -1.3596783808013602 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0