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 10:32:02 -28.054841 0.403394 BFGS: 1 10:32:02 -28.076765 0.358441 BFGS: 2 10:32:02 -28.164190 0.200875 BFGS: 3 10:32:02 -28.166773 0.196936 BFGS: 4 10:32:02 -28.192448 0.151456 BFGS: 5 10:32:02 -28.201999 0.198523 BFGS: 6 10:32:02 -28.206854 0.164278 BFGS: 7 10:32:02 -28.213788 0.084547 BFGS: 8 10:32:02 -28.214574 0.085690 BFGS: 9 10:32:03 -28.215176 0.087841 BFGS: 10 10:32:03 -28.215984 0.088006 BFGS: 11 10:32:03 -28.217555 0.083064 BFGS: 12 10:32:03 -28.219368 0.082899 BFGS: 13 10:32:03 -28.220944 0.072664 BFGS: 14 10:32:03 -28.222033 0.062055 BFGS: 15 10:32:03 -28.223160 0.077526 BFGS: 16 10:32:03 -28.225001 0.078217 BFGS: 17 10:32:03 -28.227468 0.076007 BFGS: 18 10:32:04 -28.229692 0.080511 BFGS: 19 10:32:04 -28.231153 0.064251 BFGS: 20 10:32:04 -28.232117 0.042717 BFGS: 21 10:32:04 -28.232672 0.030973 BFGS: 22 10:32:04 -28.232962 0.027490 BFGS: 23 10:32:04 -28.233133 0.028724 BFGS: 24 10:32:04 -28.233291 0.028717 BFGS: 25 10:32:04 -28.233488 0.027111 BFGS: 26 10:32:04 -28.233646 0.024257 BFGS: 27 10:32:05 -28.233734 0.021876 BFGS: 28 10:32:05 -28.233786 0.020623 BFGS: 29 10:32:05 -28.233840 0.019901 BFGS: 30 10:32:05 -28.233903 0.019564 BFGS: 31 10:32:05 -28.233969 0.020188 BFGS: 32 10:32:05 -28.234041 0.019086 BFGS: 33 10:32:05 -28.234132 0.018040 BFGS: 34 10:32:05 -28.234251 0.018072 BFGS: 35 10:32:05 -28.234396 0.023585 BFGS: 36 10:32:06 -28.234562 0.025774 BFGS: 37 10:32:06 -28.234741 0.023682 BFGS: 38 10:32:06 -28.234897 0.016820 BFGS: 39 10:32:06 -28.234980 0.008883 BFGS: 40 10:32:06 -28.235003 0.004774 BFGS: 41 10:32:06 -28.235008 0.003529 BFGS: 42 10:32:06 -28.235012 0.003374 BFGS: 43 10:32:06 -28.235018 0.003687 BFGS: 44 10:32:07 -28.235026 0.004516 BFGS: 45 10:32:07 -28.235033 0.005337 BFGS: 46 10:32:07 -28.235041 0.006308 BFGS: 47 10:32:07 -28.235050 0.006669 BFGS: 48 10:32:07 -28.235060 0.005904 BFGS: 49 10:32:07 -28.235068 0.003639 BFGS: 50 10:32:07 -28.235070 0.002250 BFGS: 51 10:32:07 -28.235071 0.002124 BFGS: 52 10:32:07 -28.235071 0.002061 BFGS: 53 10:32:08 -28.235071 0.001973 BFGS: 54 10:32:08 -28.235072 0.001893 BFGS: 55 10:32:08 -28.235073 0.001851 BFGS: 56 10:32:08 -28.235074 0.001948 BFGS: 57 10:32:08 -28.235075 0.001901 BFGS: 58 10:32:08 -28.235076 0.001906 BFGS: 59 10:32:08 -28.235077 0.002074 BFGS: 60 10:32:08 -28.235079 0.002831 BFGS: 61 10:32:08 -28.235081 0.002880 BFGS: 62 10:32:08 -28.235083 0.002119 BFGS: 63 10:32:09 -28.235084 0.001419 BFGS: 64 10:32:09 -28.235085 0.000585 BFGS: 65 10:32:09 -28.235085 0.000165 BFGS: 66 10:32:09 -28.235085 0.000165 BFGS: 67 10:32:09 -28.235085 0.000164 BFGS: 68 10:32:09 -28.235085 0.000162 BFGS: 69 10:32:09 -28.235085 0.000156 BFGS: 70 10:32:09 -28.235085 0.000193 BFGS: 71 10:32:10 -28.235085 0.000271 BFGS: 72 10:32:10 -28.235085 0.000270 BFGS: 73 10:32:10 -28.235085 0.000150 BFGS: 74 10:32:10 -28.235085 0.000034 BFGS: 75 10:32:10 -28.235085 0.000002 BFGS: 76 10:32:10 -28.235085 0.000000 BFGS: 77 10:32:10 -28.235085 0.000000 BFGS: 78 10:32:10 -28.235085 0.000000 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.