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 18:20:28 -55.714556 0.2726 BFGS: 1 18:20:28 -55.727914 0.2439 BFGS: 2 18:20:28 -55.779746 0.1539 BFGS: 3 18:20:28 -55.783789 0.1522 BFGS: 4 18:20:28 -55.821613 0.1333 BFGS: 5 18:20:28 -55.830442 0.1320 BFGS: 6 18:20:28 -55.841787 0.1620 BFGS: 7 18:20:28 -55.859688 0.1646 BFGS: 8 18:20:28 -55.872727 0.1087 BFGS: 9 18:20:28 -55.880554 0.0902 BFGS: 10 18:20:28 -55.886276 0.1099 BFGS: 11 18:20:28 -55.894084 0.1137 BFGS: 12 18:20:28 -55.903079 0.1292 BFGS: 13 18:20:28 -55.911031 0.1182 BFGS: 14 18:20:28 -55.917470 0.1155 BFGS: 15 18:20:28 -55.922745 0.0816 BFGS: 16 18:20:28 -55.925627 0.0531 BFGS: 17 18:20:28 -55.926870 0.0492 BFGS: 18 18:20:28 -55.927640 0.0442 BFGS: 19 18:20:28 -55.928741 0.0380 BFGS: 20 18:20:28 -55.930412 0.0421 BFGS: 21 18:20:28 -55.932007 0.0338 BFGS: 22 18:20:28 -55.932877 0.0326 BFGS: 23 18:20:28 -55.933315 0.0363 BFGS: 24 18:20:28 -55.933786 0.0399 BFGS: 25 18:20:28 -55.934550 0.0435 BFGS: 26 18:20:28 -55.935533 0.0448 BFGS: 27 18:20:28 -55.936404 0.0422 BFGS: 28 18:20:28 -55.936959 0.0381 BFGS: 29 18:20:28 -55.937353 0.0347 BFGS: 30 18:20:28 -55.937762 0.0325 BFGS: 31 18:20:28 -55.938214 0.0320 BFGS: 32 18:20:28 -55.938730 0.0329 BFGS: 33 18:20:28 -55.939363 0.0344 BFGS: 34 18:20:28 -55.940095 0.0352 BFGS: 35 18:20:28 -55.940762 0.0342 BFGS: 36 18:20:28 -55.941284 0.0334 BFGS: 37 18:20:28 -55.941780 0.0316 BFGS: 38 18:20:28 -55.942412 0.0284 BFGS: 39 18:20:28 -55.943167 0.0306 BFGS: 40 18:20:28 -55.943802 0.0267 BFGS: 41 18:20:28 -55.944192 0.0244 BFGS: 42 18:20:28 -55.944470 0.0214 BFGS: 43 18:20:28 -55.944733 0.0224 BFGS: 44 18:20:28 -55.944937 0.0217 BFGS: 45 18:20:28 -55.945064 0.0199 BFGS: 46 18:20:28 -55.945171 0.0196 BFGS: 47 18:20:28 -55.945336 0.0203 BFGS: 48 18:20:28 -55.945580 0.0183 BFGS: 49 18:20:28 -55.945811 0.0132 BFGS: 50 18:20:28 -55.945930 0.0132 BFGS: 51 18:20:28 -55.945982 0.0145 BFGS: 52 18:20:28 -55.946042 0.0156 BFGS: 53 18:20:28 -55.946169 0.0169 BFGS: 54 18:20:28 -55.946387 0.0175 BFGS: 55 18:20:28 -55.946653 0.0163 BFGS: 56 18:20:28 -55.946842 0.0161 BFGS: 57 18:20:28 -55.946944 0.0167 BFGS: 58 18:20:28 -55.947043 0.0172 BFGS: 59 18:20:28 -55.947235 0.0183 BFGS: 60 18:20:28 -55.947610 0.0258 BFGS: 61 18:20:28 -55.948259 0.0369 BFGS: 62 18:20:28 -55.949003 0.0385 BFGS: 63 18:20:28 -55.949735 0.0351 BFGS: 64 18:20:28 -55.950285 0.0238 BFGS: 65 18:20:28 -55.950471 0.0113 BFGS: 66 18:20:28 -55.950519 0.0035 BFGS: 67 18:20:28 -55.950528 0.0010 BFGS: 68 18:20:28 -55.950529 0.0003 BFGS: 69 18:20:28 -55.950529 0.0000 BFGS: 70 18:20:28 -55.950529 0.0000 BFGS: 71 18:20:28 -55.950529 0.0000 BFGS: 72 18:20:28 -55.950529 0.0000 BFGS: 73 18:20:28 -55.950529 0.0000 BFGS: 74 18:20:28 -55.950529 0.0000 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