element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC18_5_3c_ac Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.582', '0.58252156', '0.63768352', '89.569', '0.47191332', '0.57014089', '0.15869749', '0.21755676', '0.36308617', '0.78328976', '0.11419915', '0.20577736', '0.051991382', '0.46025743', '0.26680352', '0.26211387', '0.66648872'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.42985911 0.15869749 0.78244324] [0.63691383 0.78328976 0.88580085] [0.79422264 0.05199138 0.53974257] [0. 0.47191332 0. ] [0.73319648 0.26211387 0.33351128]] spacegroup = 5 cell = [[8.582, 0, 0], [0, 4.9992, 0], [0.041166528761494, 0, 5.4724451643584]] ========================================= Step Time Energy fmax BFGS: 0 15:45:19 -164.521815 1.228128 BFGS: 1 15:45:19 -164.671499 1.024114 BFGS: 2 15:45:20 -164.811772 0.642652 BFGS: 3 15:45:20 -164.833538 0.584827 BFGS: 4 15:45:20 -164.899041 0.440351 BFGS: 5 15:45:21 -164.948097 0.321137 BFGS: 6 15:45:21 -164.980762 0.232316 BFGS: 7 15:45:21 -165.002362 0.242638 BFGS: 8 15:45:22 -165.023438 0.277766 BFGS: 9 15:45:22 -165.050528 0.317807 BFGS: 10 15:45:22 -165.083294 0.331512 BFGS: 11 15:45:22 -165.119639 0.326264 BFGS: 12 15:45:23 -165.157183 0.297584 BFGS: 13 15:45:23 -165.193401 0.254568 BFGS: 14 15:45:23 -165.224183 0.177666 BFGS: 15 15:45:23 -165.235546 0.098650 BFGS: 16 15:45:23 -165.237455 0.086975 BFGS: 17 15:45:24 -165.238248 0.073208 BFGS: 18 15:45:24 -165.238594 0.072227 BFGS: 19 15:45:24 -165.240056 0.064191 BFGS: 20 15:45:24 -165.241542 0.061433 BFGS: 21 15:45:24 -165.243046 0.068282 BFGS: 22 15:45:24 -165.243911 0.066256 BFGS: 23 15:45:24 -165.244526 0.057720 BFGS: 24 15:45:24 -165.245103 0.044538 BFGS: 25 15:45:24 -165.245646 0.043992 BFGS: 26 15:45:24 -165.246071 0.045882 BFGS: 27 15:45:24 -165.246445 0.038139 BFGS: 28 15:45:24 -165.246839 0.038285 BFGS: 29 15:45:24 -165.247204 0.039313 BFGS: 30 15:45:24 -165.247443 0.028168 BFGS: 31 15:45:24 -165.247573 0.017780 BFGS: 32 15:45:24 -165.247661 0.016389 BFGS: 33 15:45:24 -165.247724 0.012506 BFGS: 34 15:45:25 -165.247754 0.009285 BFGS: 35 15:45:25 -165.247764 0.008628 BFGS: 36 15:45:25 -165.247769 0.008612 BFGS: 37 15:45:25 -165.247776 0.008470 BFGS: 38 15:45:25 -165.247787 0.008283 BFGS: 39 15:45:25 -165.247807 0.010215 BFGS: 40 15:45:25 -165.247836 0.009952 BFGS: 41 15:45:25 -165.247860 0.005623 BFGS: 42 15:45:25 -165.247869 0.003388 BFGS: 43 15:45:25 -165.247871 0.002854 BFGS: 44 15:45:25 -165.247871 0.002598 BFGS: 45 15:45:25 -165.247872 0.002224 BFGS: 46 15:45:25 -165.247873 0.001787 BFGS: 47 15:45:25 -165.247874 0.002172 BFGS: 48 15:45:25 -165.247876 0.002856 BFGS: 49 15:45:25 -165.247879 0.003168 BFGS: 50 15:45:25 -165.247881 0.002383 BFGS: 51 15:45:25 -165.247883 0.000941 BFGS: 52 15:45:25 -165.247883 0.000193 BFGS: 53 15:45:25 -165.247883 0.000062 BFGS: 54 15:45:25 -165.247883 0.000016 BFGS: 55 15:45:25 -165.247883 0.000002 BFGS: 56 15:45:25 -165.247883 0.000001 BFGS: 57 15:45:26 -165.247883 0.000000 BFGS: 58 15:45:26 -165.247883 0.000000 BFGS: 59 15:45:26 -165.247883 0.000000 Minimization converged after 59 steps. Maximum force component: 5.41969194911673e-09 eV/Angstrom Maximum stress component: 1.4025162254230628e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.35062357e-01 1.49868922e-01 7.75991748e-01] [5.64937643e-01 1.49868922e-01 2.24008252e-01] [9.35062357e-01 6.49868922e-01 7.75991748e-01] [6.49376427e-02 6.49868922e-01 2.24008252e-01] [6.41713291e-01 7.69821724e-01 8.90674919e-01] [3.58286709e-01 7.69821724e-01 1.09325081e-01] [1.41713291e-01 2.69821724e-01 8.90674919e-01] [8.58286709e-01 2.69821724e-01 1.09325081e-01] [7.93349066e-01 7.50087956e-02 5.57341585e-01] [2.06650934e-01 7.50087956e-02 4.42658415e-01] [2.93349066e-01 5.75008796e-01 5.57341585e-01] [7.06650934e-01 5.75008796e-01 4.42658415e-01] [2.06207820e-16 4.57371303e-01 1.62300104e-16] [5.00000000e-01 9.57371303e-01 1.61424487e-16] [7.29569078e-01 2.68664069e-01 3.33333333e-01] [2.70430922e-01 2.68664069e-01 6.66666667e-01] [2.29569078e-01 7.68664069e-01 3.33333333e-01] [7.70430922e-01 7.68664069e-01 6.66666667e-01]] cellpar = Cell([[8.364162353796784, 1.1127716641304957e-18, -0.03131362476162427], [6.602753888512726e-19, 4.829085228650965, 3.584615170359653e-18], [0.019874333479580068, 3.892901339031486e-18, 5.3086207776274685]]) forces = [[ 2.29414544e-09 -3.19608404e-09 -4.48555188e-10] [-2.29414544e-09 -3.19608404e-09 4.48555188e-10] [ 2.29414544e-09 -3.19608404e-09 -4.48555188e-10] [-2.29414544e-09 -3.19608404e-09 4.48555188e-10] [-5.41969195e-09 -9.29758712e-10 2.44243175e-09] [ 5.41969195e-09 -9.29758712e-10 -2.44243175e-09] [-5.41969195e-09 -9.29758712e-10 2.44243175e-09] [ 5.41969195e-09 -9.29758712e-10 -2.44243175e-09] [-3.21504179e-10 3.43429052e-10 -3.40181933e-09] [ 3.21504179e-10 3.43429052e-10 3.40181933e-09] [-3.21504179e-10 3.43429052e-10 -3.40181933e-09] [ 3.21504179e-10 3.43429052e-10 3.40181933e-09] [ 1.66840209e-29 1.22022659e-10 9.05770462e-29] [ 1.66840209e-29 1.22022659e-10 9.05770462e-29] [-1.15687263e-09 3.72140334e-09 -1.80115529e-09] [ 1.15687263e-09 3.72140334e-09 1.80115529e-09] [-1.15687263e-09 3.72140334e-09 -1.80115529e-09] [ 1.15687263e-09 3.72140334e-09 1.80115529e-09]] stress = [-9.30418206e-11 3.42583694e-11 -1.40251623e-10 1.24707085e-29 -9.16482611e-11 1.42454152e-29] energy per atom = -9.180437943286776 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC18_5_3c_ac, while relaxed is A2B_hP9_154_c_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.