element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP36_96_3b_ab Parameter names: ['a', 'c/a', 'x1', '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: ['7.5919', '1.155363', '0.41597085', '0.44385267', '0.12373246', '0.39990708', '0.12056591', '0.11543242', '0.29613541', '0.36362271', '0.29597747', '0.14614459', '0.32604051', '0.11962727', '0.24592918'] 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 = [[0.44385267 0.12373246 0.39990708] [0.12056591 0.11543242 0.29613541] [0.36362271 0.29597747 0.14614459] [0.41597085 0.41597085 0. ] [0.32604051 0.11962727 0.24592918]] spacegroup = 96 cell = [[7.5919, 0, 0], [0, 7.5919, 0], [0, 0, 8.7714]] ========================================= Step Time Energy fmax BFGS: 0 16:07:41 -55.714556 0.272591 BFGS: 1 16:07:41 -55.727914 0.243858 BFGS: 2 16:07:41 -55.779746 0.153923 BFGS: 3 16:07:41 -55.783789 0.152168 BFGS: 4 16:07:42 -55.821613 0.133338 BFGS: 5 16:07:42 -55.830442 0.132029 BFGS: 6 16:07:42 -55.841787 0.162011 BFGS: 7 16:07:42 -55.859688 0.164554 BFGS: 8 16:07:43 -55.872727 0.108693 BFGS: 9 16:07:43 -55.880554 0.090217 BFGS: 10 16:07:43 -55.886276 0.109860 BFGS: 11 16:07:44 -55.894084 0.113679 BFGS: 12 16:07:44 -55.903079 0.129182 BFGS: 13 16:07:45 -55.911031 0.118235 BFGS: 14 16:07:45 -55.917470 0.115493 BFGS: 15 16:07:45 -55.922745 0.081639 BFGS: 16 16:07:46 -55.925627 0.053146 BFGS: 17 16:07:46 -55.926870 0.049249 BFGS: 18 16:07:47 -55.927640 0.044161 BFGS: 19 16:07:47 -55.928741 0.038033 BFGS: 20 16:07:47 -55.930412 0.042071 BFGS: 21 16:07:48 -55.932007 0.033758 BFGS: 22 16:07:48 -55.932877 0.032588 BFGS: 23 16:07:49 -55.933315 0.036286 BFGS: 24 16:07:49 -55.933786 0.039893 BFGS: 25 16:07:50 -55.934550 0.043499 BFGS: 26 16:07:50 -55.935533 0.044800 BFGS: 27 16:07:51 -55.936404 0.042242 BFGS: 28 16:07:51 -55.936959 0.038052 BFGS: 29 16:07:51 -55.937353 0.034713 BFGS: 30 16:07:52 -55.937762 0.032520 BFGS: 31 16:07:52 -55.938214 0.031961 BFGS: 32 16:07:53 -55.938730 0.032870 BFGS: 33 16:07:54 -55.939363 0.034425 BFGS: 34 16:07:54 -55.940095 0.035245 BFGS: 35 16:07:54 -55.940762 0.034198 BFGS: 36 16:07:55 -55.941284 0.033420 BFGS: 37 16:07:55 -55.941780 0.031618 BFGS: 38 16:07:56 -55.942412 0.028428 BFGS: 39 16:07:56 -55.943167 0.030558 BFGS: 40 16:07:57 -55.943802 0.026660 BFGS: 41 16:07:57 -55.944192 0.024414 BFGS: 42 16:07:58 -55.944470 0.021366 BFGS: 43 16:07:58 -55.944733 0.022404 BFGS: 44 16:07:58 -55.944937 0.021710 BFGS: 45 16:07:59 -55.945064 0.019914 BFGS: 46 16:07:59 -55.945171 0.019644 BFGS: 47 16:08:00 -55.945336 0.020342 BFGS: 48 16:08:00 -55.945580 0.018278 BFGS: 49 16:08:01 -55.945811 0.013240 BFGS: 50 16:08:01 -55.945930 0.013239 BFGS: 51 16:08:02 -55.945982 0.014453 BFGS: 52 16:08:02 -55.946042 0.015571 BFGS: 53 16:08:03 -55.946169 0.016852 BFGS: 54 16:08:03 -55.946387 0.017495 BFGS: 55 16:08:04 -55.946653 0.016336 BFGS: 56 16:08:04 -55.946842 0.016090 BFGS: 57 16:08:05 -55.946944 0.016723 BFGS: 58 16:08:05 -55.947043 0.017225 BFGS: 59 16:08:06 -55.947235 0.018338 BFGS: 60 16:08:06 -55.947610 0.025775 BFGS: 61 16:08:07 -55.948259 0.036870 BFGS: 62 16:08:07 -55.949003 0.038490 BFGS: 63 16:08:07 -55.949735 0.035067 BFGS: 64 16:08:08 -55.950285 0.023824 BFGS: 65 16:08:08 -55.950471 0.011320 BFGS: 66 16:08:09 -55.950519 0.003486 BFGS: 67 16:08:09 -55.950528 0.000971 BFGS: 68 16:08:09 -55.950529 0.000258 BFGS: 69 16:08:10 -55.950529 0.000026 BFGS: 70 16:08:10 -55.950529 0.000005 BFGS: 71 16:08:11 -55.950529 0.000002 BFGS: 72 16:08:11 -55.950529 0.000000 BFGS: 73 16:08:12 -55.950529 0.000000 BFGS: 74 16:08:12 -55.950529 0.000000 Minimization converged after 74 steps. Maximum force component: 6.643409918754078e-09 eV/Angstrom Maximum stress component: 4.157510894844131e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.45583832 0.11611189 0.38213486] [0.54416168 0.88388811 0.88213486] [0.38388811 0.95583832 0.13213486] [0.61611189 0.04416168 0.63213486] [0.04416168 0.61611189 0.36786514] [0.95583832 0.38388811 0.86786514] [0.11611189 0.45583832 0.61786514] [0.88388811 0.54416168 0.11786514] [0.12778272 0.11220029 0.2858287 ] [0.87221728 0.88779971 0.7858287 ] [0.38779971 0.62778272 0.0358287 ] [0.61220029 0.37221728 0.5358287 ] [0.37221728 0.61220029 0.4641713 ] [0.62778272 0.38779971 0.9641713 ] [0.11220029 0.12778272 0.7141713 ] [0.88779971 0.87221728 0.2141713 ] [0.36338136 0.30755491 0.14570613] [0.63661864 0.69244509 0.64570613] [0.19244509 0.86338136 0.89570613] [0.80755491 0.13661864 0.39570613] [0.13661864 0.80755491 0.60429387] [0.86338136 0.19244509 0.10429387] [0.30755491 0.36338136 0.85429387] [0.69244509 0.63661864 0.35429387] [0.42129307 0.42129307 0. ] [0.57870693 0.57870693 0.5 ] [0.07870693 0.92129307 0.75 ] [0.92129307 0.07870693 0.25 ] [0.33236131 0.1235261 0.23406889] [0.66763869 0.8764739 0.73406889] [0.3764739 0.83236131 0.98406889] [0.6235261 0.16763869 0.48406889] [0.16763869 0.6235261 0.51593111] [0.83236131 0.3764739 0.01593111] [0.1235261 0.33236131 0.76593111] [0.8764739 0.66763869 0.26593111]] cellpar = Cell([[7.4527174475343445, -2.3264909439967654e-36, -4.950436881307078e-39], [4.601760863189408e-36, 7.452717447534334, 1.8143900145595312e-18], [-1.9717768037063044e-37, 2.113008333293324e-18, 8.838345314917104]]) forces = [[ 1.15575751e-09 -6.92773194e-10 -7.58087407e-10] [-1.15575751e-09 6.92773194e-10 -7.58087407e-10] [ 6.92773194e-10 1.15575751e-09 -7.58087407e-10] [-6.92773194e-10 -1.15575751e-09 -7.58087407e-10] [-1.15575751e-09 -6.92773194e-10 7.58087407e-10] [ 1.15575751e-09 6.92773194e-10 7.58087407e-10] [-6.92773194e-10 1.15575751e-09 7.58087407e-10] [ 6.92773194e-10 -1.15575751e-09 7.58087407e-10] [ 6.64340992e-09 1.03598773e-09 -1.26846601e-10] [-6.64340992e-09 -1.03598773e-09 -1.26846601e-10] [-1.03598773e-09 6.64340992e-09 -1.26846601e-10] [ 1.03598773e-09 -6.64340992e-09 -1.26846601e-10] [-6.64340992e-09 1.03598773e-09 1.26846601e-10] [ 6.64340992e-09 -1.03598773e-09 1.26846601e-10] [ 1.03598773e-09 6.64340992e-09 1.26846601e-10] [-1.03598773e-09 -6.64340992e-09 1.26846601e-10] [-4.46171691e-10 8.91569165e-10 9.70233623e-10] [ 4.46171691e-10 -8.91569165e-10 9.70233623e-10] [-8.91569165e-10 -4.46171691e-10 9.70233623e-10] [ 8.91569165e-10 4.46171691e-10 9.70233623e-10] [ 4.46171691e-10 8.91569165e-10 -9.70233623e-10] [-4.46171691e-10 -8.91569165e-10 -9.70233623e-10] [ 8.91569165e-10 -4.46171691e-10 -9.70233623e-10] [-8.91569165e-10 4.46171691e-10 -9.70233623e-10] [-3.28435206e-09 -3.28435206e-09 -7.99478006e-28] [ 3.28435206e-09 3.28435206e-09 8.00022711e-28] [ 3.28435206e-09 -3.28435206e-09 -7.99042241e-28] [-3.28435206e-09 3.28435206e-09 8.00022711e-28] [-4.55952905e-09 -2.83793192e-09 2.42923381e-09] [ 4.55952905e-09 2.83793192e-09 2.42923381e-09] [ 2.83793192e-09 -4.55952905e-09 2.42923381e-09] [-2.83793192e-09 4.55952905e-09 2.42923381e-09] [ 4.55952905e-09 -2.83793192e-09 -2.42923381e-09] [-4.55952905e-09 2.83793192e-09 -2.42923381e-09] [-2.83793192e-09 -4.55952905e-09 -2.42923381e-09] [ 2.83793192e-09 4.55952905e-09 -2.42923381e-09]] stress = [-3.69113237e-11 -3.69113237e-11 4.15751089e-11 -1.06880140e-27 -2.12793351e-48 -8.48558503e-64] energy per atom = -1.554181360933078 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0