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_BroughtonMeliVashishta_1997_SiO__SM_422553794879_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 00:04:55 -28.054841 0.4034 BFGS: 1 00:04:55 -28.076765 0.3584 BFGS: 2 00:04:55 -28.164190 0.2009 BFGS: 3 00:04:55 -28.166773 0.1969 BFGS: 4 00:04:55 -28.192448 0.1515 BFGS: 5 00:04:55 -28.201999 0.1985 BFGS: 6 00:04:55 -28.206854 0.1643 BFGS: 7 00:04:55 -28.213788 0.0845 BFGS: 8 00:04:55 -28.214574 0.0857 BFGS: 9 00:04:55 -28.215176 0.0878 BFGS: 10 00:04:55 -28.215984 0.0880 BFGS: 11 00:04:55 -28.217555 0.0831 BFGS: 12 00:04:55 -28.219368 0.0829 BFGS: 13 00:04:55 -28.220944 0.0727 BFGS: 14 00:04:55 -28.222033 0.0621 BFGS: 15 00:04:55 -28.223160 0.0775 BFGS: 16 00:04:55 -28.225001 0.0782 BFGS: 17 00:04:55 -28.227468 0.0760 BFGS: 18 00:04:55 -28.229692 0.0805 BFGS: 19 00:04:55 -28.231153 0.0643 BFGS: 20 00:04:55 -28.232117 0.0427 BFGS: 21 00:04:55 -28.232672 0.0310 BFGS: 22 00:04:55 -28.232962 0.0275 BFGS: 23 00:04:55 -28.233133 0.0287 BFGS: 24 00:04:55 -28.233291 0.0287 BFGS: 25 00:04:55 -28.233488 0.0271 BFGS: 26 00:04:55 -28.233646 0.0243 BFGS: 27 00:04:55 -28.233734 0.0219 BFGS: 28 00:04:55 -28.233786 0.0206 BFGS: 29 00:04:55 -28.233840 0.0199 BFGS: 30 00:04:55 -28.233903 0.0196 BFGS: 31 00:04:55 -28.233969 0.0202 BFGS: 32 00:04:55 -28.234041 0.0191 BFGS: 33 00:04:55 -28.234132 0.0180 BFGS: 34 00:04:55 -28.234251 0.0181 BFGS: 35 00:04:55 -28.234396 0.0236 BFGS: 36 00:04:55 -28.234562 0.0258 BFGS: 37 00:04:55 -28.234741 0.0237 BFGS: 38 00:04:55 -28.234897 0.0168 BFGS: 39 00:04:55 -28.234980 0.0089 BFGS: 40 00:04:55 -28.235003 0.0048 BFGS: 41 00:04:55 -28.235008 0.0035 BFGS: 42 00:04:55 -28.235012 0.0034 BFGS: 43 00:04:55 -28.235018 0.0037 BFGS: 44 00:04:55 -28.235026 0.0045 BFGS: 45 00:04:55 -28.235033 0.0053 BFGS: 46 00:04:55 -28.235041 0.0063 BFGS: 47 00:04:55 -28.235050 0.0067 BFGS: 48 00:04:55 -28.235060 0.0059 BFGS: 49 00:04:55 -28.235068 0.0036 BFGS: 50 00:04:55 -28.235070 0.0023 BFGS: 51 00:04:55 -28.235071 0.0021 BFGS: 52 00:04:55 -28.235071 0.0021 BFGS: 53 00:04:55 -28.235071 0.0020 BFGS: 54 00:04:55 -28.235072 0.0019 BFGS: 55 00:04:55 -28.235073 0.0019 BFGS: 56 00:04:55 -28.235074 0.0019 BFGS: 57 00:04:55 -28.235075 0.0019 BFGS: 58 00:04:55 -28.235076 0.0019 BFGS: 59 00:04:55 -28.235077 0.0021 BFGS: 60 00:04:55 -28.235079 0.0028 BFGS: 61 00:04:55 -28.235081 0.0029 BFGS: 62 00:04:55 -28.235083 0.0021 BFGS: 63 00:04:55 -28.235084 0.0014 BFGS: 64 00:04:55 -28.235085 0.0006 BFGS: 65 00:04:55 -28.235085 0.0002 BFGS: 66 00:04:55 -28.235085 0.0002 BFGS: 67 00:04:55 -28.235085 0.0002 BFGS: 68 00:04:55 -28.235085 0.0002 BFGS: 69 00:04:55 -28.235085 0.0002 BFGS: 70 00:04:55 -28.235085 0.0002 BFGS: 71 00:04:55 -28.235085 0.0003 BFGS: 72 00:04:55 -28.235085 0.0003 BFGS: 73 00:04:55 -28.235085 0.0001 BFGS: 74 00:04:55 -28.235085 0.0000 BFGS: 75 00:04:55 -28.235085 0.0000 BFGS: 76 00:04:55 -28.235085 0.0000 BFGS: 77 00:04:55 -28.235085 0.0000 BFGS: 78 00:04:55 -28.235085 0.0000 Minimization converged after 78 steps. Maximum force component: 4.846139487965639e-10 eV/Angstrom Maximum stress component: 5.1592295773137076e-12 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 = [[4.22236655e-01 1.56328791e-01 7.89166381e-01] [5.77763345e-01 1.56328791e-01 2.10833619e-01] [9.22236655e-01 6.56328791e-01 7.89166381e-01] [7.77633448e-02 6.56328791e-01 2.10833619e-01] [6.32070505e-01 7.85830342e-01 8.77500286e-01] [3.67929495e-01 7.85830342e-01 1.22499714e-01] [1.32070505e-01 2.85830342e-01 8.77500286e-01] [8.67929495e-01 2.85830342e-01 1.22499714e-01] [7.90166150e-01 5.25403077e-02 5.44166953e-01] [2.09833850e-01 5.25403077e-02 4.55833047e-01] [2.90166150e-01 5.52540308e-01 5.44166953e-01] [7.09833850e-01 5.52540308e-01 4.55833047e-01] [2.06207820e-16 4.71082224e-01 1.62300104e-16] [5.00000000e-01 9.71082224e-01 1.63775769e-16] [7.36424538e-01 2.61808609e-01 3.33333333e-01] [2.63575462e-01 2.61808609e-01 6.66666667e-01] [2.36424538e-01 7.61808609e-01 3.33333333e-01] [7.63575462e-01 7.61808609e-01 6.66666667e-01]] cellpar = Cell([[8.58898509869356, -1.1679018139872852e-19, -0.03266023413566554], [-8.153004414559747e-20, 4.958888710126198, 2.7082378421923063e-18], [0.020218805492095277, 3.0313578564822886e-18, 5.317139407803954]]) forces = [[ 9.83855260e-11 -7.03748802e-11 3.45115621e-10] [-9.83855260e-11 -7.03748802e-11 -3.45115621e-10] [ 9.83855260e-11 -7.03748802e-11 3.45115621e-10] [-9.83855260e-11 -7.03748802e-11 -3.45115621e-10] [-1.08992036e-10 -7.68098692e-13 1.47571670e-10] [ 1.08992036e-10 -7.68098692e-13 -1.47571670e-10] [-1.08992036e-10 -7.68098692e-13 1.47571670e-10] [ 1.08992036e-10 -7.68098692e-13 -1.47571670e-10] [ 8.84663543e-11 4.84613949e-10 -2.06385442e-10] [-8.84663543e-11 4.84613949e-10 2.06385442e-10] [ 8.84663543e-11 4.84613949e-10 -2.06385442e-10] [-8.84663543e-11 4.84613949e-10 2.06385442e-10] [ 1.21275062e-30 -7.37629352e-11 -4.02847461e-29] [ 1.21275062e-30 -7.37629352e-11 -4.02847461e-29] [ 3.19478094e-11 -3.76589672e-10 -1.59528435e-11] [-3.19478094e-11 -3.76589672e-10 1.59528435e-11] [ 3.19478094e-11 -3.76589672e-10 -1.59528435e-11] [-3.19478094e-11 -3.76589672e-10 1.59528435e-11]] stress = [-8.10965197e-13 -5.15922958e-12 -4.24220265e-12 5.89572282e-32 3.57617553e-12 1.47607845e-32] energy per atom = -1.5686158221368458 =============================================== 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.