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 00:10:33 -164.521815 1.2281 BFGS: 1 00:10:33 -164.671499 1.0241 BFGS: 2 00:10:33 -164.811772 0.6427 BFGS: 3 00:10:33 -164.833538 0.5848 BFGS: 4 00:10:33 -164.899041 0.4404 BFGS: 5 00:10:33 -164.948097 0.3211 BFGS: 6 00:10:33 -164.980762 0.2323 BFGS: 7 00:10:33 -165.002362 0.2426 BFGS: 8 00:10:33 -165.023438 0.2778 BFGS: 9 00:10:33 -165.050528 0.3178 BFGS: 10 00:10:33 -165.083294 0.3315 BFGS: 11 00:10:33 -165.119639 0.3263 BFGS: 12 00:10:33 -165.157183 0.2976 BFGS: 13 00:10:33 -165.193401 0.2546 BFGS: 14 00:10:33 -165.224183 0.1777 BFGS: 15 00:10:33 -165.235546 0.0987 BFGS: 16 00:10:33 -165.237455 0.0870 BFGS: 17 00:10:33 -165.238248 0.0732 BFGS: 18 00:10:33 -165.238594 0.0722 BFGS: 19 00:10:33 -165.240056 0.0642 BFGS: 20 00:10:33 -165.241542 0.0614 BFGS: 21 00:10:33 -165.243046 0.0683 BFGS: 22 00:10:33 -165.243911 0.0663 BFGS: 23 00:10:33 -165.244526 0.0577 BFGS: 24 00:10:33 -165.245103 0.0445 BFGS: 25 00:10:33 -165.245646 0.0440 BFGS: 26 00:10:33 -165.246071 0.0459 BFGS: 27 00:10:33 -165.246445 0.0381 BFGS: 28 00:10:33 -165.246839 0.0383 BFGS: 29 00:10:33 -165.247204 0.0393 BFGS: 30 00:10:33 -165.247443 0.0282 BFGS: 31 00:10:33 -165.247573 0.0178 BFGS: 32 00:10:33 -165.247661 0.0164 BFGS: 33 00:10:33 -165.247724 0.0125 BFGS: 34 00:10:33 -165.247754 0.0093 BFGS: 35 00:10:33 -165.247764 0.0086 BFGS: 36 00:10:33 -165.247769 0.0086 BFGS: 37 00:10:33 -165.247776 0.0085 BFGS: 38 00:10:33 -165.247787 0.0083 BFGS: 39 00:10:33 -165.247807 0.0102 BFGS: 40 00:10:33 -165.247836 0.0100 BFGS: 41 00:10:33 -165.247860 0.0056 BFGS: 42 00:10:33 -165.247869 0.0034 BFGS: 43 00:10:33 -165.247871 0.0029 BFGS: 44 00:10:33 -165.247871 0.0026 BFGS: 45 00:10:33 -165.247872 0.0022 BFGS: 46 00:10:33 -165.247873 0.0018 BFGS: 47 00:10:33 -165.247874 0.0022 BFGS: 48 00:10:33 -165.247876 0.0029 BFGS: 49 00:10:33 -165.247879 0.0032 BFGS: 50 00:10:33 -165.247881 0.0024 BFGS: 51 00:10:33 -165.247883 0.0009 BFGS: 52 00:10:33 -165.247883 0.0002 BFGS: 53 00:10:33 -165.247883 0.0001 BFGS: 54 00:10:33 -165.247883 0.0000 BFGS: 55 00:10:33 -165.247883 0.0000 BFGS: 56 00:10:33 -165.247883 0.0000 BFGS: 57 00:10:33 -165.247883 0.0000 BFGS: 58 00:10:33 -165.247883 0.0000 BFGS: 59 00:10:33 -165.247883 0.0000 Minimization converged after 59 steps. Maximum force component: 5.419579641459281e-09 eV/Angstrom Maximum stress component: 1.4025273583610027e-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 1.62078028e-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([[8.364162353796786, 4.325977615882708e-19, -0.031313624761620446], [2.7110717834294205e-19, 4.829085228650966, -5.750751504074464e-19], [0.019874333479576876, -6.668181978977334e-19, 5.308620777627466]]) forces = [[ 2.29408130e-09 -3.19603053e-09 -4.48630284e-10] [-2.29408130e-09 -3.19603053e-09 4.48630284e-10] [ 2.29408130e-09 -3.19603053e-09 -4.48630284e-10] [-2.29408130e-09 -3.19603053e-09 4.48630284e-10] [-5.41957964e-09 -9.29813431e-10 2.44235553e-09] [ 5.41957964e-09 -9.29813431e-10 -2.44235553e-09] [-5.41957964e-09 -9.29813431e-10 2.44235553e-09] [ 5.41957964e-09 -9.29813431e-10 -2.44235553e-09] [-3.21505698e-10 3.43417239e-10 -3.40181734e-09] [ 3.21505698e-10 3.43417239e-10 3.40181734e-09] [-3.21505698e-10 3.43417239e-10 -3.40181734e-09] [ 3.21505698e-10 3.43417239e-10 3.40181734e-09] [ 6.85193451e-30 1.22049796e-10 -1.45343893e-29] [ 6.85193451e-30 1.22049796e-10 -1.45343893e-29] [-1.15687515e-09 3.72140172e-09 -1.80118340e-09] [ 1.15687515e-09 3.72140172e-09 1.80118340e-09] [-1.15687515e-09 3.72140172e-09 -1.80118340e-09] [ 1.15687515e-09 3.72140172e-09 1.80118340e-09]] stress = [-9.30421667e-11 3.42573393e-11 -1.40252736e-10 5.12044810e-30 -9.16484597e-11 5.84912669e-30] energy per atom = -9.180437943286782 =============================================== 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.