element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_19_4a_2a Parameter names: ['a', 'b/a', 'c/a', '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: ['7.2487', '0.9996965', '1.0061804', '0.57779435', '0.67725861', '0.6125175', '0.18276746', '0.070077944', '0.63461906', '0.62549865', '0.1164156', '0.18068362', '0.10562964', '0.64068751', '0.076462409', '0.99307762', '0.48004391', '0.97044983', '0.22077858', '0.75218988', '0.23092196'] 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 = [[0.57779435 0.67725861 0.6125175 ] [0.18276746 0.07007794 0.63461906] [0.62549865 0.1164156 0.18068362] [0.10562964 0.64068751 0.07646241] [0.99307762 0.48004391 0.97044983] [0.22077858 0.75218988 0.23092196]] spacegroup = 19 cell = [[7.2487, 0, 0], [0, 7.2465, 0], [0, 0, 7.2935]] ========================================= Step Time Energy fmax BFGS: 0 15:47:15 -182.272524 0.6074 BFGS: 1 15:47:15 -182.327524 0.5347 BFGS: 2 15:47:15 -182.390407 0.3663 BFGS: 3 15:47:15 -182.401084 0.3281 BFGS: 4 15:47:15 -182.417491 0.2664 BFGS: 5 15:47:15 -182.435938 0.2653 BFGS: 6 15:47:15 -182.464245 0.3526 BFGS: 7 15:47:15 -182.492367 0.3523 BFGS: 8 15:47:15 -182.519828 0.3025 BFGS: 9 15:47:15 -182.545936 0.2648 BFGS: 10 15:47:15 -182.571395 0.2789 BFGS: 11 15:47:16 -182.597214 0.2908 BFGS: 12 15:47:16 -182.624159 0.3466 BFGS: 13 15:47:16 -182.652398 0.3961 BFGS: 14 15:47:16 -182.681814 0.4324 BFGS: 15 15:47:16 -182.712146 0.4551 BFGS: 16 15:47:16 -182.742659 0.4617 BFGS: 17 15:47:16 -182.774413 0.4566 BFGS: 18 15:47:16 -182.806279 0.4342 BFGS: 19 15:47:16 -182.837333 0.4043 BFGS: 20 15:47:16 -182.866197 0.3470 BFGS: 21 15:47:16 -182.890996 0.2444 BFGS: 22 15:47:16 -182.903015 0.1154 BFGS: 23 15:47:16 -182.906793 0.0983 BFGS: 24 15:47:16 -182.910087 0.1031 BFGS: 25 15:47:16 -182.911611 0.1033 BFGS: 26 15:47:16 -182.914910 0.1025 BFGS: 27 15:47:16 -182.919246 0.1234 BFGS: 28 15:47:16 -182.925315 0.1627 BFGS: 29 15:47:16 -182.930952 0.1851 BFGS: 30 15:47:16 -182.937281 0.2001 BFGS: 31 15:47:16 -182.944495 0.2182 BFGS: 32 15:47:16 -182.952575 0.2490 BFGS: 33 15:47:16 -182.961443 0.2752 BFGS: 34 15:47:16 -182.970989 0.2976 BFGS: 35 15:47:16 -182.981247 0.3171 BFGS: 36 15:47:16 -182.992246 0.3324 BFGS: 37 15:47:16 -183.004051 0.3474 BFGS: 38 15:47:16 -183.016720 0.3592 BFGS: 39 15:47:16 -183.030168 0.3675 BFGS: 40 15:47:16 -183.044400 0.3733 BFGS: 41 15:47:16 -183.059267 0.3749 BFGS: 42 15:47:16 -183.074411 0.3702 BFGS: 43 15:47:16 -183.090463 0.3582 BFGS: 44 15:47:16 -183.107292 0.3539 BFGS: 45 15:47:16 -183.124680 0.3466 BFGS: 46 15:47:16 -183.142202 0.3269 BFGS: 47 15:47:16 -183.160272 0.2966 BFGS: 48 15:47:16 -183.177800 0.2473 BFGS: 49 15:47:16 -183.193513 0.2172 BFGS: 50 15:47:16 -183.202825 0.2174 BFGS: 51 15:47:16 -183.207425 0.2035 BFGS: 52 15:47:16 -183.216226 0.1820 BFGS: 53 15:47:16 -183.231341 0.2085 BFGS: 54 15:47:16 -183.254228 0.2886 BFGS: 55 15:47:17 -183.269507 0.3170 BFGS: 56 15:47:17 -183.286400 0.3070 BFGS: 57 15:47:17 -183.300124 0.2826 BFGS: 58 15:47:17 -183.313791 0.2294 BFGS: 59 15:47:17 -183.324396 0.1764 BFGS: 60 15:47:17 -183.333637 0.1334 BFGS: 61 15:47:17 -183.339958 0.0992 BFGS: 62 15:47:17 -183.343212 0.0817 BFGS: 63 15:47:17 -183.345244 0.0485 BFGS: 64 15:47:17 -183.346486 0.0301 BFGS: 65 15:47:18 -183.346753 0.0212 BFGS: 66 15:47:18 -183.346847 0.0155 BFGS: 67 15:47:18 -183.346897 0.0084 BFGS: 68 15:47:18 -183.346917 0.0075 BFGS: 69 15:47:18 -183.346923 0.0074 BFGS: 70 15:47:18 -183.346927 0.0074 BFGS: 71 15:47:18 -183.346932 0.0072 BFGS: 72 15:47:18 -183.346940 0.0069 BFGS: 73 15:47:18 -183.346949 0.0064 BFGS: 74 15:47:18 -183.346960 0.0064 BFGS: 75 15:47:18 -183.346973 0.0067 BFGS: 76 15:47:18 -183.346990 0.0053 BFGS: 77 15:47:18 -183.347006 0.0049 BFGS: 78 15:47:18 -183.347014 0.0038 BFGS: 79 15:47:18 -183.347017 0.0023 BFGS: 80 15:47:18 -183.347018 0.0011 BFGS: 81 15:47:18 -183.347019 0.0004 BFGS: 82 15:47:18 -183.347019 0.0002 BFGS: 83 15:47:19 -183.347019 0.0001 BFGS: 84 15:47:19 -183.347019 0.0001 BFGS: 85 15:47:19 -183.347019 0.0001 BFGS: 86 15:47:19 -183.347019 0.0001 BFGS: 87 15:47:19 -183.347019 0.0002 BFGS: 88 15:47:19 -183.347019 0.0002 BFGS: 89 15:47:19 -183.347019 0.0003 BFGS: 90 15:47:19 -183.347019 0.0002 BFGS: 91 15:47:19 -183.347019 0.0001 BFGS: 92 15:47:19 -183.347019 0.0001 BFGS: 93 15:47:19 -183.347019 0.0000 BFGS: 94 15:47:19 -183.347019 0.0000 BFGS: 95 15:47:19 -183.347019 0.0000 BFGS: 96 15:47:19 -183.347019 0.0000 BFGS: 97 15:47:19 -183.347019 0.0000 BFGS: 98 15:47:20 -183.347019 0.0000 BFGS: 99 15:47:20 -183.347019 0.0000 BFGS: 100 15:47:20 -183.347019 0.0000 BFGS: 101 15:47:21 -183.347019 0.0000 BFGS: 102 15:47:21 -183.347019 0.0000 Minimization converged after 102 steps. Maximum force component: 3.63440804112148e-09 eV/Angstrom Maximum stress component: 4.617570101186555e-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 = [[5.59662991e-01 6.84156095e-01 5.73455819e-01] [9.40337009e-01 3.15843905e-01 7.34558191e-02] [4.40337009e-01 1.84156095e-01 9.26544181e-01] [5.96629908e-02 8.15843905e-01 4.26544181e-01] [1.76544181e-01 6.58439053e-02 6.90337009e-01] [3.23455819e-01 9.34156095e-01 1.90337009e-01] [8.23455819e-01 5.65843905e-01 8.09662991e-01] [6.76544181e-01 4.34156095e-01 3.09662991e-01] [6.76544181e-01 6.58439053e-02 1.90337009e-01] [8.23455819e-01 9.34156095e-01 6.90337009e-01] [3.23455819e-01 5.65843905e-01 3.09662991e-01] [1.76544181e-01 4.34156095e-01 8.09662991e-01] [5.96629908e-02 6.84156095e-01 7.34558191e-02] [4.40337009e-01 3.15843905e-01 5.73455819e-01] [9.40337009e-01 1.84156095e-01 4.26544181e-01] [5.59662991e-01 8.15843905e-01 9.26544181e-01] [1.00000000e+00 5.00000000e-01 9.39731306e-01] [5.00000000e-01 5.00000000e-01 4.39731306e-01] [1.33403195e-11 3.51030316e-12 5.60268694e-01] [5.00000000e-01 1.00000000e+00 6.02686943e-02] [1.89731306e-01 7.50000000e-01 2.50000000e-01] [3.10268694e-01 2.50000000e-01 7.50000000e-01] [8.10268694e-01 2.50000000e-01 2.50000000e-01] [6.89731306e-01 7.50000000e-01 7.50000000e-01]] cellpar = Cell([7.035142758948308, 6.7101405847667515, 7.035142759315784]) forces = [[-1.89855174e-09 1.98057712e-09 -2.86388984e-10] [ 1.89855174e-09 -1.98057712e-09 -2.86388984e-10] [ 1.89855174e-09 1.98057712e-09 2.86388984e-10] [-1.89855174e-09 -1.98057712e-09 2.86388984e-10] [-1.92290728e-09 3.63440804e-09 1.24147613e-10] [ 1.92290728e-09 -3.63440804e-09 1.24147613e-10] [ 1.92290728e-09 3.63440804e-09 -1.24147613e-10] [-1.92290728e-09 -3.63440804e-09 -1.24147613e-10] [ 2.95825652e-10 6.20995217e-10 3.20884451e-09] [-2.95825652e-10 -6.20995217e-10 3.20884451e-09] [-2.95825652e-10 6.20995217e-10 -3.20884451e-09] [ 2.95825652e-10 -6.20995217e-10 -3.20884451e-09] [-1.16801595e-09 -3.09812585e-10 -2.58178927e-10] [ 1.16801595e-09 3.09812585e-10 -2.58178927e-10] [ 1.16801595e-09 -3.09812585e-10 2.58178927e-10] [-1.16801595e-09 3.09812585e-10 2.58178927e-10] [ 3.45773691e-10 -1.59698274e-09 7.72074410e-10] [-3.45773691e-10 1.59698274e-09 7.72074410e-10] [-3.45773691e-10 -1.59698274e-09 -7.72074410e-10] [ 3.45773691e-10 1.59698274e-09 -7.72074410e-10] [-1.20334184e-09 3.45162814e-09 1.39287817e-09] [ 1.20334184e-09 -3.45162814e-09 1.39287817e-09] [ 1.20334184e-09 3.45162814e-09 -1.39287817e-09] [-1.20334184e-09 -3.45162814e-09 -1.39287817e-09]] stress = [-2.53872563e-11 -4.61757010e-11 8.56910525e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -7.63945911744275 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP24_19_4a_2a, while relaxed is A2B_tP12_92_b_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.