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 13:34:37 -182.272524 0.607372 BFGS: 1 13:34:37 -182.327524 0.534690 BFGS: 2 13:34:37 -182.390407 0.366350 BFGS: 3 13:34:37 -182.401084 0.328101 BFGS: 4 13:34:37 -182.417491 0.266415 BFGS: 5 13:34:37 -182.435938 0.265318 BFGS: 6 13:34:37 -182.464245 0.352600 BFGS: 7 13:34:37 -182.492367 0.352283 BFGS: 8 13:34:37 -182.519828 0.302549 BFGS: 9 13:34:37 -182.545936 0.264773 BFGS: 10 13:34:37 -182.571395 0.278853 BFGS: 11 13:34:37 -182.597214 0.290796 BFGS: 12 13:34:37 -182.624159 0.346573 BFGS: 13 13:34:37 -182.652398 0.396090 BFGS: 14 13:34:37 -182.681814 0.432381 BFGS: 15 13:34:37 -182.712146 0.455126 BFGS: 16 13:34:37 -182.742659 0.461728 BFGS: 17 13:34:37 -182.774413 0.456596 BFGS: 18 13:34:37 -182.806279 0.434170 BFGS: 19 13:34:37 -182.837333 0.404262 BFGS: 20 13:34:37 -182.866197 0.346951 BFGS: 21 13:34:37 -182.890996 0.244367 BFGS: 22 13:34:37 -182.903015 0.115428 BFGS: 23 13:34:37 -182.906793 0.098263 BFGS: 24 13:34:37 -182.910087 0.103114 BFGS: 25 13:34:37 -182.911611 0.103277 BFGS: 26 13:34:37 -182.914910 0.102458 BFGS: 27 13:34:37 -182.919246 0.123445 BFGS: 28 13:34:37 -182.925315 0.162691 BFGS: 29 13:34:37 -182.930952 0.185063 BFGS: 30 13:34:37 -182.937281 0.200145 BFGS: 31 13:34:37 -182.944495 0.218201 BFGS: 32 13:34:37 -182.952575 0.249017 BFGS: 33 13:34:37 -182.961443 0.275191 BFGS: 34 13:34:37 -182.970989 0.297600 BFGS: 35 13:34:37 -182.981247 0.317135 BFGS: 36 13:34:37 -182.992246 0.332354 BFGS: 37 13:34:37 -183.004051 0.347389 BFGS: 38 13:34:37 -183.016720 0.359202 BFGS: 39 13:34:37 -183.030168 0.367521 BFGS: 40 13:34:37 -183.044400 0.373253 BFGS: 41 13:34:38 -183.059267 0.374874 BFGS: 42 13:34:38 -183.074411 0.370178 BFGS: 43 13:34:38 -183.090463 0.358181 BFGS: 44 13:34:38 -183.107292 0.353924 BFGS: 45 13:34:38 -183.124680 0.346625 BFGS: 46 13:34:38 -183.142202 0.326912 BFGS: 47 13:34:38 -183.160272 0.296621 BFGS: 48 13:34:38 -183.177800 0.247314 BFGS: 49 13:34:38 -183.193513 0.217246 BFGS: 50 13:34:38 -183.202825 0.217355 BFGS: 51 13:34:38 -183.207425 0.203513 BFGS: 52 13:34:38 -183.216226 0.182026 BFGS: 53 13:34:38 -183.231341 0.208491 BFGS: 54 13:34:38 -183.254228 0.288597 BFGS: 55 13:34:38 -183.269507 0.316997 BFGS: 56 13:34:38 -183.286400 0.306982 BFGS: 57 13:34:38 -183.300124 0.282557 BFGS: 58 13:34:38 -183.313791 0.229430 BFGS: 59 13:34:38 -183.324396 0.176422 BFGS: 60 13:34:38 -183.333637 0.133425 BFGS: 61 13:34:38 -183.339958 0.099153 BFGS: 62 13:34:38 -183.343212 0.081675 BFGS: 63 13:34:38 -183.345244 0.048501 BFGS: 64 13:34:38 -183.346486 0.030136 BFGS: 65 13:34:38 -183.346753 0.021197 BFGS: 66 13:34:38 -183.346847 0.015497 BFGS: 67 13:34:38 -183.346897 0.008387 BFGS: 68 13:34:38 -183.346917 0.007522 BFGS: 69 13:34:38 -183.346923 0.007417 BFGS: 70 13:34:38 -183.346927 0.007353 BFGS: 71 13:34:38 -183.346932 0.007226 BFGS: 72 13:34:38 -183.346940 0.006938 BFGS: 73 13:34:38 -183.346949 0.006420 BFGS: 74 13:34:38 -183.346960 0.006385 BFGS: 75 13:34:38 -183.346973 0.006664 BFGS: 76 13:34:38 -183.346990 0.005251 BFGS: 77 13:34:38 -183.347006 0.004943 BFGS: 78 13:34:38 -183.347014 0.003833 BFGS: 79 13:34:38 -183.347017 0.002278 BFGS: 80 13:34:38 -183.347018 0.001102 BFGS: 81 13:34:38 -183.347019 0.000376 BFGS: 82 13:34:38 -183.347019 0.000158 BFGS: 83 13:34:38 -183.347019 0.000117 BFGS: 84 13:34:38 -183.347019 0.000108 BFGS: 85 13:34:38 -183.347019 0.000108 BFGS: 86 13:34:38 -183.347019 0.000133 BFGS: 87 13:34:38 -183.347019 0.000175 BFGS: 88 13:34:38 -183.347019 0.000235 BFGS: 89 13:34:38 -183.347019 0.000268 BFGS: 90 13:34:38 -183.347019 0.000231 BFGS: 91 13:34:38 -183.347019 0.000124 BFGS: 92 13:34:38 -183.347019 0.000053 BFGS: 93 13:34:38 -183.347019 0.000030 BFGS: 94 13:34:38 -183.347019 0.000016 BFGS: 95 13:34:38 -183.347019 0.000009 BFGS: 96 13:34:38 -183.347019 0.000004 BFGS: 97 13:34:38 -183.347019 0.000001 BFGS: 98 13:34:38 -183.347019 0.000001 BFGS: 99 13:34:38 -183.347019 0.000000 BFGS: 100 13:34:38 -183.347019 0.000000 BFGS: 101 13:34:38 -183.347019 0.000000 BFGS: 102 13:34:38 -183.347019 0.000000 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.