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 01:58:14 -104.911339 3.2403 BFGS: 1 01:58:14 -105.391691 1.0501 BFGS: 2 01:58:14 -105.487810 0.6393 BFGS: 3 01:58:14 -105.503032 0.5783 BFGS: 4 01:58:14 -105.525792 0.4898 BFGS: 5 01:58:14 -105.549419 0.5461 BFGS: 6 01:58:14 -105.577578 0.6927 BFGS: 7 01:58:14 -105.606631 0.7694 BFGS: 8 01:58:14 -105.636214 0.7977 BFGS: 9 01:58:14 -105.665652 0.7953 BFGS: 10 01:58:14 -105.694319 0.7737 BFGS: 11 01:58:14 -105.721784 0.7387 BFGS: 12 01:58:14 -105.747883 0.6912 BFGS: 13 01:58:14 -105.772649 0.6307 BFGS: 14 01:58:14 -105.795911 0.5615 BFGS: 15 01:58:14 -105.817528 0.4848 BFGS: 16 01:58:14 -105.837686 0.4007 BFGS: 17 01:58:14 -105.856282 0.3296 BFGS: 18 01:58:14 -105.873480 0.2944 BFGS: 19 01:58:14 -105.889571 0.2806 BFGS: 20 01:58:14 -105.904748 0.2933 BFGS: 21 01:58:14 -105.918934 0.3215 BFGS: 22 01:58:14 -105.932994 0.3481 BFGS: 23 01:58:14 -105.947166 0.3732 BFGS: 24 01:58:14 -105.961425 0.3974 BFGS: 25 01:58:14 -105.976171 0.4189 BFGS: 26 01:58:14 -105.991352 0.4373 BFGS: 27 01:58:14 -106.006954 0.4473 BFGS: 28 01:58:14 -106.023578 0.4431 BFGS: 29 01:58:14 -106.043166 0.4134 BFGS: 30 01:58:14 -106.065680 0.3523 BFGS: 31 01:58:14 -106.083051 0.2913 BFGS: 32 01:58:14 -106.097349 0.2820 BFGS: 33 01:58:14 -106.111297 0.3428 BFGS: 34 01:58:14 -106.126608 0.4040 BFGS: 35 01:58:14 -106.144778 0.4193 BFGS: 36 01:58:14 -106.160605 0.4045 BFGS: 37 01:58:14 -106.172644 0.3350 BFGS: 38 01:58:14 -106.181638 0.2263 BFGS: 39 01:58:14 -106.186375 0.0800 BFGS: 40 01:58:14 -106.187106 0.0589 BFGS: 41 01:58:14 -106.187642 0.0575 BFGS: 42 01:58:14 -106.187989 0.0639 BFGS: 43 01:58:14 -106.188405 0.0587 BFGS: 44 01:58:14 -106.188707 0.0618 BFGS: 45 01:58:14 -106.188950 0.0457 BFGS: 46 01:58:14 -106.189117 0.0295 BFGS: 47 01:58:14 -106.189240 0.0421 BFGS: 48 01:58:14 -106.189343 0.0406 BFGS: 49 01:58:14 -106.189456 0.0272 BFGS: 50 01:58:14 -106.189571 0.0219 BFGS: 51 01:58:14 -106.189654 0.0165 BFGS: 52 01:58:14 -106.189694 0.0180 BFGS: 53 01:58:14 -106.189716 0.0151 BFGS: 54 01:58:14 -106.189736 0.0133 BFGS: 55 01:58:14 -106.189759 0.0136 BFGS: 56 01:58:14 -106.189777 0.0113 BFGS: 57 01:58:14 -106.189787 0.0080 BFGS: 58 01:58:14 -106.189790 0.0052 BFGS: 59 01:58:14 -106.189791 0.0024 BFGS: 60 01:58:14 -106.189792 0.0017 BFGS: 61 01:58:14 -106.189792 0.0014 BFGS: 62 01:58:14 -106.189793 0.0012 BFGS: 63 01:58:14 -106.189793 0.0010 BFGS: 64 01:58:14 -106.189793 0.0008 BFGS: 65 01:58:14 -106.189793 0.0005 BFGS: 66 01:58:14 -106.189793 0.0006 BFGS: 67 01:58:14 -106.189793 0.0006 BFGS: 68 01:58:14 -106.189793 0.0004 BFGS: 69 01:58:14 -106.189793 0.0003 BFGS: 70 01:58:14 -106.189793 0.0002 BFGS: 71 01:58:14 -106.189793 0.0001 BFGS: 72 01:58:14 -106.189793 0.0001 BFGS: 73 01:58:14 -106.189793 0.0000 BFGS: 74 01:58:14 -106.189793 0.0000 BFGS: 75 01:58:14 -106.189793 0.0000 BFGS: 76 01:58:14 -106.189793 0.0000 BFGS: 77 01:58:14 -106.189793 0.0000 BFGS: 78 01:58:14 -106.189793 0.0000 BFGS: 79 01:58:14 -106.189793 0.0000 BFGS: 80 01:58:14 -106.189793 0.0000 BFGS: 81 01:58:14 -106.189793 0.0000 BFGS: 82 01:58:14 -106.189793 0.0000 BFGS: 83 01:58:14 -106.189793 0.0000 BFGS: 84 01:58:14 -106.189793 0.0000 BFGS: 85 01:58:14 -106.189793 0.0000 BFGS: 86 01:58:14 -106.189793 0.0000 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