element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_5_ab3c_2c Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.9086', '1.1172017', '0.98455548', '77.5773', '0.010641679', '0.53360505', '0.60744634', '0.31325195', '0.6755573', '0.64374429', '0.65354344', '0.64086801', '0.21786432', '0.017112973', '0.27397605', '0.0079509819', '0.99712168', '0.7624509', '0.31369043', '0.13088159', '0.4325114'] Parameter values for parameter set 1: ['7.0564', '1.1713622', '0.96143926', '63.6435', '0.057988248', '0.78805242', '0.79734722', '0.078012218', '0.44051735', '0.42118786', '0.057064074', '0.79602423', '0.30396283', '0.30104058', '0.23891328', '0.20477451', '0.99884839', '0.78050211', '0.39343957', '0.1821394', '0.36887475'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.01064168 0. ] [0. 0.53360505 0.5 ] [0.39255366 0.31325195 0.3244427 ] [0.35625571 0.65354344 0.35913199] [0.78213568 0.01711297 0.72602395] [0.99204902 0.99712168 0.2375491 ] [0.68630957 0.13088159 0.5674886 ]] spacegroup = 5 cell = [[6.9086, 0, 0], [0, 7.7183, 0], [1.4632400856022, 0, 6.6426479706429]] ========================================= Step Time Energy fmax BFGS: 0 18:17:27 -214.874037 2.3044 BFGS: 1 18:17:27 -215.378886 1.1708 BFGS: 2 18:17:27 -215.536591 0.3697 BFGS: 3 18:17:27 -215.552530 0.3169 BFGS: 4 18:17:27 -215.568413 0.2348 BFGS: 5 18:17:27 -215.575525 0.2179 BFGS: 6 18:17:27 -215.597481 0.1943 BFGS: 7 18:17:27 -215.615584 0.2308 BFGS: 8 18:17:27 -215.638238 0.2529 BFGS: 9 18:17:27 -215.661529 0.2884 BFGS: 10 18:17:27 -215.684688 0.3193 BFGS: 11 18:17:27 -215.706786 0.3292 BFGS: 12 18:17:27 -215.727039 0.3203 BFGS: 13 18:17:27 -215.744813 0.2950 BFGS: 14 18:17:27 -215.760065 0.3052 BFGS: 15 18:17:27 -215.773032 0.3081 BFGS: 16 18:17:27 -215.784528 0.2998 BFGS: 17 18:17:27 -215.795600 0.2764 BFGS: 18 18:17:27 -215.806772 0.2731 BFGS: 19 18:17:27 -215.818020 0.2527 BFGS: 20 18:17:27 -215.828332 0.1996 BFGS: 21 18:17:27 -215.837501 0.1414 BFGS: 22 18:17:27 -215.845204 0.1433 BFGS: 23 18:17:27 -215.852213 0.1459 BFGS: 24 18:17:27 -215.858817 0.1454 BFGS: 25 18:17:27 -215.864341 0.1172 BFGS: 26 18:17:27 -215.867158 0.1069 BFGS: 27 18:17:27 -215.869055 0.0977 BFGS: 28 18:17:27 -215.870527 0.0935 BFGS: 29 18:17:27 -215.872886 0.0862 BFGS: 30 18:17:27 -215.875836 0.0966 BFGS: 31 18:17:27 -215.878933 0.1068 BFGS: 32 18:17:27 -215.881230 0.0814 BFGS: 33 18:17:27 -215.882640 0.0520 BFGS: 34 18:17:27 -215.883455 0.0577 BFGS: 35 18:17:27 -215.883949 0.0591 BFGS: 36 18:17:27 -215.884247 0.0576 BFGS: 37 18:17:27 -215.884526 0.0545 BFGS: 38 18:17:27 -215.884976 0.0485 BFGS: 39 18:17:27 -215.885724 0.0474 BFGS: 40 18:17:27 -215.886702 0.0545 BFGS: 41 18:17:27 -215.887538 0.0462 BFGS: 42 18:17:27 -215.888034 0.0362 BFGS: 43 18:17:27 -215.888388 0.0392 BFGS: 44 18:17:27 -215.888892 0.0435 BFGS: 45 18:17:27 -215.889578 0.0506 BFGS: 46 18:17:27 -215.890228 0.0582 BFGS: 47 18:17:27 -215.890633 0.0617 BFGS: 48 18:17:27 -215.890921 0.0614 BFGS: 49 18:17:27 -215.891327 0.0578 BFGS: 50 18:17:27 -215.892026 0.0487 BFGS: 51 18:17:27 -215.892964 0.0359 BFGS: 52 18:17:27 -215.893756 0.0285 BFGS: 53 18:17:27 -215.894118 0.0295 BFGS: 54 18:17:27 -215.894234 0.0270 BFGS: 55 18:17:27 -215.894283 0.0250 BFGS: 56 18:17:27 -215.894323 0.0238 BFGS: 57 18:17:27 -215.894378 0.0228 BFGS: 58 18:17:27 -215.894479 0.0260 BFGS: 59 18:17:27 -215.894667 0.0348 BFGS: 60 18:17:27 -215.894924 0.0341 BFGS: 61 18:17:27 -215.895129 0.0192 BFGS: 62 18:17:27 -215.895190 0.0046 BFGS: 63 18:17:27 -215.895196 0.0005 BFGS: 64 18:17:27 -215.895196 0.0002 BFGS: 65 18:17:27 -215.895196 0.0001 BFGS: 66 18:17:27 -215.895196 0.0000 BFGS: 67 18:17:27 -215.895196 0.0000 BFGS: 68 18:17:27 -215.895196 0.0000 BFGS: 69 18:17:27 -215.895196 0.0000 BFGS: 70 18:17:27 -215.895196 0.0000 BFGS: 71 18:17:27 -215.895196 0.0000 BFGS: 72 18:17:27 -215.895196 0.0000 Minimization converged after 72 steps. Maximum force component: 3.866810546694652e-09 eV/Angstrom Maximum stress component: 6.738671452821761e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 4.81958291e-02 1.47683256e-35] [5.00000000e-01 5.48195829e-01 8.51336011e-18] [1.45024282e-16 5.33525334e-01 5.00000000e-01] [5.00000000e-01 3.35253340e-02 5.00000000e-01] [4.12148922e-01 3.06656901e-01 2.98812597e-01] [5.87851078e-01 3.06656901e-01 7.01187403e-01] [9.12148922e-01 8.06656901e-01 2.98812597e-01] [8.78510785e-02 8.06656901e-01 7.01187403e-01] [3.60307069e-01 6.46447130e-01 3.80218910e-01] [6.39692931e-01 6.46447130e-01 6.19781090e-01] [8.60307069e-01 1.46447130e-01 3.80218910e-01] [1.39692931e-01 1.46447130e-01 6.19781090e-01] [7.71880498e-01 1.33828579e-02 7.40495525e-01] [2.28119502e-01 1.33828579e-02 2.59504475e-01] [2.71880498e-01 5.13382858e-01 7.40495525e-01] [7.28119502e-01 5.13382858e-01 2.59504475e-01] [4.74827548e-03 4.15980493e-03 2.29809763e-01] [9.95251725e-01 4.15980493e-03 7.70190237e-01] [5.04748275e-01 5.04159805e-01 2.29809763e-01] [4.95251725e-01 5.04159805e-01 7.70190237e-01] [6.76204091e-01 1.22527722e-01 5.83127083e-01] [3.23795909e-01 1.22527722e-01 4.16872917e-01] [1.76204091e-01 6.22527722e-01 5.83127083e-01] [8.23795909e-01 6.22527722e-01 4.16872917e-01]] cellpar = Cell([[6.905086498823513, -3.673075695053831e-18, 0.18710587906710546], [-4.131934227345852e-18, 7.4054165415154305, -4.915442647770342e-18], [1.6429506572171007, -5.0886905439027515e-18, 6.564993673239458]]) forces = [[ 5.20421088e-28 -9.32719332e-10 6.19104727e-28] [ 5.20421088e-28 -9.32719332e-10 6.19104727e-28] [ 2.61743246e-28 -4.69106635e-10 3.11375700e-28] [ 2.61743246e-28 -4.69106635e-10 3.11375700e-28] [-7.41965445e-10 2.07389891e-09 -1.50172830e-09] [ 7.41965445e-10 2.07389891e-09 1.50172830e-09] [-7.41965445e-10 2.07389891e-09 -1.50172830e-09] [ 7.41965445e-10 2.07389891e-09 1.50172830e-09] [-8.56071689e-10 -1.11371266e-09 -5.01458112e-10] [ 8.56071689e-10 -1.11371266e-09 5.01458112e-10] [-8.56071689e-10 -1.11371266e-09 -5.01458112e-10] [ 8.56071689e-10 -1.11371266e-09 5.01458112e-10] [ 2.49318507e-09 -1.64012497e-09 1.81637377e-09] [-2.49318507e-09 -1.64012497e-09 -1.81637377e-09] [ 2.49318507e-09 -1.64012497e-09 1.81637377e-09] [-2.49318507e-09 -1.64012497e-09 -1.81637377e-09] [ 3.86681055e-09 5.06714867e-10 -2.72191734e-10] [-3.86681055e-09 5.06714867e-10 2.72191734e-10] [ 3.86681055e-09 5.06714867e-10 -2.72191734e-10] [-3.86681055e-09 5.06714867e-10 2.72191734e-10] [-1.62567218e-09 8.74135951e-10 -2.02556121e-09] [ 1.62567218e-09 8.74135951e-10 2.02556121e-09] [-1.62567218e-09 8.74135951e-10 -2.02556121e-09] [ 1.62567218e-09 8.74135951e-10 2.02556121e-09]] stress = [-1.28846370e-11 -6.80938302e-12 -6.73867145e-11 -1.50961479e-29 -1.69935710e-11 -4.20209792e-30] energy per atom = -8.995633156746422 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.05798825 0. ] [0. 0.78805242 0.5 ] [0.20265278 0.07801222 0.55948265] [0.57881214 0.05706407 0.20397577] [0.69603717 0.30104058 0.76108672] [0.79522549 0.99884839 0.21949789] [0.60656043 0.1821394 0.63112525]] spacegroup = 5 cell = [[7.0564, 0, 0], [0, 8.2656, 0], [3.0119239771333, 0, 6.0790657543713]] ========================================= Step Time Energy fmax BFGS: 0 18:17:29 -213.131005 3.9964 BFGS: 1 18:17:29 -214.440988 1.5726 BFGS: 2 18:17:29 -214.645303 0.5168 BFGS: 3 18:17:29 -214.664689 0.3802 BFGS: 4 18:17:29 -214.678146 0.3633 BFGS: 5 18:17:29 -214.699537 0.3210 BFGS: 6 18:17:29 -214.713082 0.3048 BFGS: 7 18:17:29 -214.736078 0.3895 BFGS: 8 18:17:29 -214.757850 0.4125 BFGS: 9 18:17:29 -214.779203 0.3636 BFGS: 10 18:17:29 -214.798904 0.2797 BFGS: 11 18:17:29 -214.815805 0.2781 BFGS: 12 18:17:29 -214.829466 0.2732 BFGS: 13 18:17:29 -214.840907 0.2615 BFGS: 14 18:17:29 -214.851998 0.2403 BFGS: 15 18:17:29 -214.863837 0.2178 BFGS: 16 18:17:29 -214.876453 0.1893 BFGS: 17 18:17:29 -214.888448 0.1854 BFGS: 18 18:17:29 -214.896804 0.1894 BFGS: 19 18:17:29 -214.904851 0.1958 BFGS: 20 18:17:29 -214.910901 0.1860 BFGS: 21 18:17:29 -214.917194 0.1701 BFGS: 22 18:17:29 -214.925338 0.1637 BFGS: 23 18:17:29 -214.934095 0.1843 BFGS: 24 18:17:29 -214.943715 0.1838 BFGS: 25 18:17:29 -214.953639 0.1710 BFGS: 26 18:17:29 -214.963249 0.1613 BFGS: 27 18:17:29 -214.972513 0.1563 BFGS: 28 18:17:29 -214.981232 0.1498 BFGS: 29 18:17:29 -214.989582 0.1436 BFGS: 30 18:17:29 -214.997320 0.1359 BFGS: 31 18:17:29 -215.003760 0.1343 BFGS: 32 18:17:29 -215.009211 0.1315 BFGS: 33 18:17:29 -215.013537 0.1290 BFGS: 34 18:17:29 -215.015982 0.1296 BFGS: 35 18:17:29 -215.018890 0.1328 BFGS: 36 18:17:29 -215.020971 0.1360 BFGS: 37 18:17:29 -215.023095 0.1376 BFGS: 38 18:17:29 -215.026163 0.1358 BFGS: 39 18:17:29 -215.030943 0.1580 BFGS: 40 18:17:29 -215.035297 0.1674 BFGS: 41 18:17:29 -215.039360 0.1426 BFGS: 42 18:17:29 -215.042905 0.0894 BFGS: 43 18:17:29 -215.045708 0.0718 BFGS: 44 18:17:29 -215.046927 0.0633 BFGS: 45 18:17:29 -215.048418 0.1123 BFGS: 46 18:17:29 -215.049551 0.1210 BFGS: 47 18:17:29 -215.051113 0.0968 BFGS: 48 18:17:29 -215.052465 0.0522 BFGS: 49 18:17:29 -215.053501 0.0640 BFGS: 50 18:17:29 -215.054267 0.0666 BFGS: 51 18:17:29 -215.055051 0.0577 BFGS: 52 18:17:29 -215.055709 0.0359 BFGS: 53 18:17:29 -215.055984 0.0142 BFGS: 54 18:17:29 -215.056035 0.0085 BFGS: 55 18:17:29 -215.056041 0.0078 BFGS: 56 18:17:29 -215.056044 0.0075 BFGS: 57 18:17:29 -215.056051 0.0070 BFGS: 58 18:17:29 -215.056064 0.0075 BFGS: 59 18:17:29 -215.056092 0.0111 BFGS: 60 18:17:29 -215.056149 0.0176 BFGS: 61 18:17:29 -215.056260 0.0245 BFGS: 62 18:17:29 -215.056429 0.0272 BFGS: 63 18:17:29 -215.056608 0.0203 BFGS: 64 18:17:29 -215.056708 0.0080 BFGS: 65 18:17:29 -215.056731 0.0040 BFGS: 66 18:17:29 -215.056734 0.0014 BFGS: 67 18:17:29 -215.056734 0.0003 BFGS: 68 18:17:29 -215.056734 0.0000 BFGS: 69 18:17:29 -215.056734 0.0000 BFGS: 70 18:17:29 -215.056734 0.0000 BFGS: 71 18:17:29 -215.056734 0.0000 BFGS: 72 18:17:29 -215.056734 0.0000 BFGS: 73 18:17:29 -215.056734 0.0000 BFGS: 74 18:17:29 -215.056734 0.0000 Minimization converged after 74 steps. Maximum force component: 7.255266979174606e-09 eV/Angstrom Maximum stress component: 9.240499466013366e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 4.89135212e-02 4.04291979e-36] [5.00000000e-01 5.48913521e-01 2.33058458e-18] [1.00000000e+00 7.75582802e-01 5.00000000e-01] [5.00000000e-01 2.75582802e-01 5.00000000e-01] [2.01493934e-01 7.74425308e-02 5.62468386e-01] [7.98506066e-01 7.74425308e-02 4.37531614e-01] [7.01493934e-01 5.77442531e-01 5.62468386e-01] [2.98506066e-01 5.77442531e-01 4.37531614e-01] [5.63223698e-01 6.31223186e-02 2.04306091e-01] [4.36776302e-01 6.31223186e-02 7.95693909e-01] [6.32236976e-02 5.63122319e-01 2.04306091e-01] [9.36776302e-01 5.63122319e-01 7.95693909e-01] [7.19705635e-01 3.07628767e-01 7.56961449e-01] [2.80294365e-01 3.07628767e-01 2.43038551e-01] [2.19705635e-01 8.07628767e-01 7.56961449e-01] [7.80294365e-01 8.07628767e-01 2.43038551e-01] [7.88230404e-01 9.97307320e-01 2.14914736e-01] [2.11769596e-01 9.97307320e-01 7.85085264e-01] [2.88230404e-01 4.97307320e-01 2.14914736e-01] [7.11769596e-01 4.97307320e-01 7.85085264e-01] [6.24867140e-01 1.82375898e-01 6.35127578e-01] [3.75132860e-01 1.82375898e-01 3.64872422e-01] [1.24867140e-01 6.82375898e-01 6.35127578e-01] [8.75132860e-01 6.82375898e-01 3.64872422e-01]] cellpar = Cell([[6.628119500295556, -2.0594952912298072e-18, -0.14871277568177438], [-2.3331986948776862e-18, 8.430314585442982, 2.6570904295815416e-18], [2.700509692468901, 1.0500381156923242e-18, 5.894047738706928]]) forces = [[-5.40890848e-28 1.95434706e-09 6.15976642e-28] [-5.40890848e-28 1.95434706e-09 6.15976642e-28] [-3.16331962e-29 1.14297079e-10 3.60244770e-29] [-3.16331962e-29 1.14297079e-10 3.60244770e-29] [-7.60002557e-10 4.34551756e-10 -4.44192947e-10] [ 7.60002557e-10 4.34551756e-10 4.44192947e-10] [-7.60002557e-10 4.34551756e-10 -4.44192947e-10] [ 7.60002557e-10 4.34551756e-10 4.44192947e-10] [ 1.29600869e-10 1.01012247e-09 8.94504349e-10] [-1.29600869e-10 1.01012247e-09 -8.94504349e-10] [ 1.29600869e-10 1.01012247e-09 8.94504349e-10] [-1.29600869e-10 1.01012247e-09 -8.94504349e-10] [ 1.06173950e-09 -2.52510356e-09 8.00142578e-10] [-1.06173950e-09 -2.52510356e-09 -8.00142578e-10] [ 1.06173950e-09 -2.52510356e-09 8.00142578e-10] [-1.06173950e-09 -2.52510356e-09 -8.00142578e-10] [-2.18185083e-09 -2.71241730e-10 8.14662901e-11] [ 2.18185083e-09 -2.71241730e-10 -8.14662901e-11] [-2.18185083e-09 -2.71241730e-10 8.14662901e-11] [ 2.18185083e-09 -2.71241730e-10 -8.14662901e-11] [-7.25526698e-09 3.17348651e-10 -3.65478483e-09] [ 7.25526698e-09 3.17348651e-10 3.65478483e-09] [-7.25526698e-09 3.17348651e-10 -3.65478483e-09] [ 7.25526698e-09 3.17348651e-10 3.65478483e-09]] stress = [9.24049947e-11 4.66095038e-12 3.56555554e-11 7.53238934e-30 2.05605509e-11 2.44516707e-29] energy per atom = -8.960697250487287 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1