element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_6_2a2b2c_2a2b Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3728', '1.0527472', '0.92179124', '108.6416', '0.77475755', '0.70971543', '0.51267053', '0.15052198', '0.77393292', '0.041369096', '0.48716754', '0.47040168', '0.30313307', '0.099947193', '0.7862093', '0.64365811', '0.97245935', '0.98791849', '0.46239171', '0.45649034', '0.35724704', '0.24558958', '0.54383764', '0.89788197', '0.73755617', '0.1401012'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.29028457 0. 0.77475755] [0.84947802 0. 0.51267053] [0.90005281 0.5 0.30313307] [0.35634189 0.5 0.7862093 ] [0.45616236 0.24558958 0.35724704] [0.8598988 0.73755617 0.89788197] [0.9586309 0. 0.77393292] [0.52959832 0. 0.48716754] [0.01208151 0.5 0.97245935] [0.54350966 0.5 0.46239171]] spacegroup = 6 cell = [[4.9526, 0, 0], [0, 5.6562, 0], [1.7174013305719, 0, 5.0909245240673]] ========================================= Step Time Energy fmax BFGS: 0 13:57:58 -104.911339 3.240269 BFGS: 1 13:57:58 -105.391691 1.050149 BFGS: 2 13:57:58 -105.487810 0.639344 BFGS: 3 13:57:58 -105.503032 0.578320 BFGS: 4 13:57:58 -105.525792 0.489814 BFGS: 5 13:57:58 -105.549419 0.546054 BFGS: 6 13:57:58 -105.577578 0.692679 BFGS: 7 13:57:58 -105.606631 0.769364 BFGS: 8 13:57:58 -105.636214 0.797710 BFGS: 9 13:57:58 -105.665652 0.795263 BFGS: 10 13:57:58 -105.694319 0.773708 BFGS: 11 13:57:58 -105.721784 0.738747 BFGS: 12 13:57:58 -105.747883 0.691206 BFGS: 13 13:57:58 -105.772649 0.630674 BFGS: 14 13:57:58 -105.795911 0.561465 BFGS: 15 13:57:58 -105.817528 0.484764 BFGS: 16 13:57:58 -105.837686 0.400726 BFGS: 17 13:57:58 -105.856282 0.329565 BFGS: 18 13:57:58 -105.873480 0.294442 BFGS: 19 13:57:58 -105.889571 0.280576 BFGS: 20 13:57:58 -105.904748 0.293323 BFGS: 21 13:57:58 -105.918934 0.321453 BFGS: 22 13:57:58 -105.932994 0.348134 BFGS: 23 13:57:58 -105.947166 0.373156 BFGS: 24 13:57:58 -105.961425 0.397397 BFGS: 25 13:57:58 -105.976171 0.418880 BFGS: 26 13:57:58 -105.991352 0.437276 BFGS: 27 13:57:58 -106.006954 0.447265 BFGS: 28 13:57:58 -106.023578 0.443066 BFGS: 29 13:57:58 -106.043166 0.413400 BFGS: 30 13:57:58 -106.065680 0.352333 BFGS: 31 13:57:58 -106.083051 0.291324 BFGS: 32 13:57:58 -106.097349 0.281957 BFGS: 33 13:57:58 -106.111297 0.342785 BFGS: 34 13:57:58 -106.126608 0.403983 BFGS: 35 13:57:58 -106.144778 0.419349 BFGS: 36 13:57:58 -106.160605 0.404480 BFGS: 37 13:57:58 -106.172644 0.334971 BFGS: 38 13:57:58 -106.181638 0.226274 BFGS: 39 13:57:58 -106.186375 0.080005 BFGS: 40 13:57:59 -106.187106 0.058926 BFGS: 41 13:57:59 -106.187642 0.057489 BFGS: 42 13:57:59 -106.187989 0.063947 BFGS: 43 13:57:59 -106.188405 0.058707 BFGS: 44 13:57:59 -106.188707 0.061757 BFGS: 45 13:57:59 -106.188950 0.045702 BFGS: 46 13:57:59 -106.189117 0.029462 BFGS: 47 13:57:59 -106.189240 0.042100 BFGS: 48 13:57:59 -106.189343 0.040585 BFGS: 49 13:57:59 -106.189456 0.027182 BFGS: 50 13:57:59 -106.189571 0.021869 BFGS: 51 13:57:59 -106.189654 0.016521 BFGS: 52 13:57:59 -106.189694 0.017983 BFGS: 53 13:57:59 -106.189716 0.015147 BFGS: 54 13:57:59 -106.189736 0.013313 BFGS: 55 13:57:59 -106.189759 0.013569 BFGS: 56 13:57:59 -106.189777 0.011344 BFGS: 57 13:57:59 -106.189787 0.007994 BFGS: 58 13:57:59 -106.189790 0.005217 BFGS: 59 13:57:59 -106.189791 0.002420 BFGS: 60 13:57:59 -106.189792 0.001676 BFGS: 61 13:57:59 -106.189792 0.001414 BFGS: 62 13:57:59 -106.189793 0.001184 BFGS: 63 13:57:59 -106.189793 0.000993 BFGS: 64 13:57:59 -106.189793 0.000773 BFGS: 65 13:57:59 -106.189793 0.000512 BFGS: 66 13:57:59 -106.189793 0.000581 BFGS: 67 13:57:59 -106.189793 0.000564 BFGS: 68 13:57:59 -106.189793 0.000427 BFGS: 69 13:57:59 -106.189793 0.000317 BFGS: 70 13:57:59 -106.189793 0.000185 BFGS: 71 13:57:59 -106.189793 0.000102 BFGS: 72 13:57:59 -106.189793 0.000053 BFGS: 73 13:57:59 -106.189793 0.000015 BFGS: 74 13:57:59 -106.189793 0.000008 BFGS: 75 13:57:59 -106.189793 0.000004 BFGS: 76 13:57:59 -106.189793 0.000001 BFGS: 77 13:57:59 -106.189793 0.000001 BFGS: 78 13:57:59 -106.189793 0.000000 BFGS: 79 13:57:59 -106.189793 0.000000 BFGS: 80 13:57:59 -106.189793 0.000000 BFGS: 81 13:57:59 -106.189793 0.000000 BFGS: 82 13:57:59 -106.189793 0.000000 BFGS: 83 13:57:59 -106.189793 0.000000 BFGS: 84 13:57:59 -106.189793 0.000000 BFGS: 85 13:57:59 -106.189793 0.000000 BFGS: 86 13:57:59 -106.189793 0.000000 Minimization converged after 86 steps. Maximum force component: 6.706464243160298e-09 eV/Angstrom Maximum stress component: 6.982115845241586e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[3.22266648e-01 0.00000000e+00 7.51204835e-01] [8.46419666e-01 4.70978244e-34 4.90615900e-01] [8.73828206e-01 5.00000000e-01 3.50728958e-01] [3.53263338e-01 5.00000000e-01 7.97222593e-01] [4.27516968e-01 2.53662431e-01 3.35728833e-01] [4.27516968e-01 7.46337569e-01 3.35728833e-01] [8.91750556e-01 7.46395363e-01 9.15240946e-01] [8.91750556e-01 2.53604637e-01 9.15240946e-01] [9.78568715e-01 3.36413032e-35 7.82633761e-01] [5.16348860e-01 0.00000000e+00 4.41723730e-01] [2.46987522e-02 5.00000000e-01 4.47806425e-03] [5.18170766e-01 5.00000000e-01 4.62432591e-01]] cellpar = Cell([[4.671423966997095, 9.246281187830997e-19, -0.42319683266219676], [6.783104380580169e-19, 5.724896964849702, 2.1415020534148723e-18], [1.2122484711940125, 1.9600663437260486e-18, 4.642202782395231]]) forces = [[ 7.49454538e-11 3.36741935e-28 8.82515322e-10] [-9.53062467e-10 3.75029221e-28 1.64354379e-09] [ 9.32416392e-10 2.57565872e-27 6.52120885e-09] [-1.97321212e-09 -7.94515013e-28 -9.37201081e-10] [-5.51868885e-10 -5.37843881e-10 -1.43493991e-09] [-5.51868885e-10 5.37843881e-10 -1.43493991e-09] [ 1.94279282e-09 -5.95859138e-10 -1.83979917e-09] [ 1.94279282e-09 5.95859138e-10 -1.83979917e-09] [-8.21960340e-10 -1.05118163e-27 -2.38008201e-09] [ 4.35197067e-10 9.46522340e-28 2.33747367e-09] [ 4.55817831e-10 -2.32241617e-27 -6.70646424e-09] [-9.31996780e-10 1.66307560e-27 5.18848311e-09]] stress = [ 6.98211585e-11 2.22232163e-12 -4.50000185e-11 6.41501886e-30 -5.29823358e-11 -7.67417801e-30] energy per atom = -8.849149434607403 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0