element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_7_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2961', '0.98950211', '1.9382696', '120.3224', '0.66434967', '0.28960781', '0.4282055', '0.33782167', '0.31314343', '0.60853798', '0.86224246', '0.21007071', '0.11602385', '0.0063323049', '0.24773648', '0.83575737', '0.98277966', '0.44807756', '0.9954746', '0.69910424', '0.14268027', '0.62081069'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.80793867 0.28960781 0.23614417] [0.12074571 0.31314343 0.72928369] [0.63019476 0.21007071 0.74621861] [0.33481756 0.24773648 0.17057493] [0.99183046 0.44807756 0.98730506] [0.45748286 0.14268027 0.07829355]] spacegroup = 7 cell = [[7.1884, 0, 0], [0, 4.251, 0], [-7.2434886474401, 0, 4.2957577287839]] ========================================= Step Time Energy fmax BFGS: 0 16:42:45 -83.169709 3.0809 BFGS: 1 16:42:45 -83.556833 1.6736 BFGS: 2 16:42:45 -83.740748 0.8907 BFGS: 3 16:42:45 -83.792864 0.9096 BFGS: 4 16:42:45 -83.884496 0.9022 BFGS: 5 16:42:45 -83.965313 0.8628 BFGS: 6 16:42:45 -84.043118 0.7986 BFGS: 7 16:42:45 -84.116553 0.7158 BFGS: 8 16:42:45 -84.183109 0.6242 BFGS: 9 16:42:45 -84.240772 0.5284 BFGS: 10 16:42:45 -84.289221 0.4714 BFGS: 11 16:42:45 -84.328790 0.4492 BFGS: 12 16:42:45 -84.360194 0.4203 BFGS: 13 16:42:45 -84.384380 0.3830 BFGS: 14 16:42:45 -84.402051 0.3362 BFGS: 15 16:42:45 -84.414990 0.2762 BFGS: 16 16:42:45 -84.423408 0.2187 BFGS: 17 16:42:45 -84.431661 0.1642 BFGS: 18 16:42:45 -84.438457 0.1603 BFGS: 19 16:42:46 -84.442223 0.1333 BFGS: 20 16:42:46 -84.444333 0.1290 BFGS: 21 16:42:46 -84.445845 0.1305 BFGS: 22 16:42:46 -84.447376 0.1229 BFGS: 23 16:42:46 -84.448747 0.1107 BFGS: 24 16:42:46 -84.450335 0.1123 BFGS: 25 16:42:46 -84.452674 0.0972 BFGS: 26 16:42:46 -84.455615 0.1062 BFGS: 27 16:42:46 -84.458913 0.1054 BFGS: 28 16:42:46 -84.460798 0.0878 BFGS: 29 16:42:46 -84.461703 0.0556 BFGS: 30 16:42:46 -84.462321 0.0439 BFGS: 31 16:42:46 -84.462708 0.0364 BFGS: 32 16:42:46 -84.462848 0.0239 BFGS: 33 16:42:46 -84.462890 0.0108 BFGS: 34 16:42:46 -84.462913 0.0094 BFGS: 35 16:42:46 -84.462936 0.0105 BFGS: 36 16:42:47 -84.462951 0.0079 BFGS: 37 16:42:47 -84.462958 0.0053 BFGS: 38 16:42:47 -84.462961 0.0045 BFGS: 39 16:42:47 -84.462963 0.0038 BFGS: 40 16:42:47 -84.462966 0.0042 BFGS: 41 16:42:47 -84.462969 0.0038 BFGS: 42 16:42:47 -84.462972 0.0034 BFGS: 43 16:42:47 -84.462974 0.0036 BFGS: 44 16:42:47 -84.462976 0.0042 BFGS: 45 16:42:47 -84.462978 0.0044 BFGS: 46 16:42:47 -84.462981 0.0044 BFGS: 47 16:42:47 -84.462983 0.0041 BFGS: 48 16:42:47 -84.462985 0.0024 BFGS: 49 16:42:47 -84.462985 0.0010 BFGS: 50 16:42:47 -84.462985 0.0006 BFGS: 51 16:42:47 -84.462985 0.0005 BFGS: 52 16:42:47 -84.462985 0.0004 BFGS: 53 16:42:47 -84.462985 0.0003 BFGS: 54 16:42:47 -84.462985 0.0002 BFGS: 55 16:42:48 -84.462986 0.0002 BFGS: 56 16:42:48 -84.462986 0.0002 BFGS: 57 16:42:48 -84.462986 0.0002 BFGS: 58 16:42:48 -84.462986 0.0002 BFGS: 59 16:42:48 -84.462986 0.0002 BFGS: 60 16:42:48 -84.462986 0.0003 BFGS: 61 16:42:48 -84.462986 0.0002 BFGS: 62 16:42:48 -84.462986 0.0001 BFGS: 63 16:42:48 -84.462986 0.0000 BFGS: 64 16:42:48 -84.462986 0.0000 BFGS: 65 16:42:48 -84.462986 0.0000 BFGS: 66 16:42:48 -84.462986 0.0000 BFGS: 67 16:42:48 -84.462986 0.0000 BFGS: 68 16:42:48 -84.462986 0.0000 BFGS: 69 16:42:48 -84.462986 0.0000 BFGS: 70 16:42:48 -84.462986 0.0000 Minimization converged after 70 steps. Maximum force component: 6.029888708064537e-09 eV/Angstrom Maximum stress component: 1.3366005694801636e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.79023862 0.33552324 0.24895497] [0.79023862 0.66447676 0.74895497] [0.13803592 0.35364925 0.73630321] [0.13803592 0.64635075 0.23630321] [0.65468393 0.1658879 0.75952362] [0.65468393 0.8341121 0.25952362] [0.31371762 0.2653635 0.13798463] [0.31371762 0.7346365 0.63798463] [0.99147124 0.41646349 0.9897069 ] [0.99147124 0.58353651 0.4897069 ] [0.4548627 0.17498361 0.07534667] [0.4548627 0.82501639 0.57534667]] cellpar = Cell([[7.505211533207487, 5.8553800544167656e-18, -0.11097296316360027], [3.470323249174975e-18, 4.469644493927293, -9.952792337200479e-18], [-7.627204704263323, -1.5999798153700033e-17, 4.596225644604418]]) forces = [[ 1.60177615e-09 -3.24524965e-09 6.10675875e-11] [ 1.60177615e-09 3.24524965e-09 6.10675875e-11] [ 2.86672310e-09 3.16213722e-11 3.50565878e-09] [ 2.86672310e-09 -3.16213722e-11 3.50565878e-09] [ 6.02988871e-09 -4.07411919e-09 2.04610340e-09] [ 6.02988871e-09 4.07411919e-09 2.04610340e-09] [-3.37335987e-09 2.47025272e-09 -5.05999722e-09] [-3.37335987e-09 -2.47025272e-09 -5.05999722e-09] [-3.63948873e-09 2.69080769e-09 -2.99802552e-09] [-3.63948873e-09 -2.69080769e-09 -2.99802552e-09] [-3.48553768e-09 2.17337798e-09 2.44519302e-09] [-3.48553768e-09 -2.17337798e-09 2.44519302e-09]] stress = [ 9.07013947e-11 1.24651167e-10 1.33660057e-10 3.68069036e-31 5.59684778e-11 -3.77209681e-29] energy per atom = -7.038582128968237 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0