element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_6_2a2b2c_2a2b Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3728', '1.0527472', '0.92179124', '108.6416', '0.77475755', '0.70971543', '0.51267053', '0.15052198', '0.77393292', '0.041369096', '0.48716754', '0.47040168', '0.30313307', '0.099947193', '0.7862093', '0.64365811', '0.97245935', '0.98791849', '0.46239171', '0.45649034', '0.35724704', '0.24558958', '0.54383764', '0.89788197', '0.73755617', '0.1401012'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.29028457 0. 0.77475755] [0.84947802 0. 0.51267053] [0.90005281 0.5 0.30313307] [0.35634189 0.5 0.7862093 ] [0.45616236 0.24558958 0.35724704] [0.8598988 0.73755617 0.89788197] [0.9586309 0. 0.77393292] [0.52959832 0. 0.48716754] [0.01208151 0.5 0.97245935] [0.54350966 0.5 0.46239171]] spacegroup = 6 cell = [[4.9526, 0, 0], [0, 5.6562, 0], [1.7174013305719, 0, 5.0909245240673]] ========================================= Step Time Energy fmax BFGS: 0 15:56:44 -104.911339 3.240269 BFGS: 1 15:56:44 -105.391691 1.050149 BFGS: 2 15:56:44 -105.487810 0.639344 BFGS: 3 15:56:44 -105.503032 0.578320 BFGS: 4 15:56:44 -105.525792 0.489814 BFGS: 5 15:56:44 -105.549419 0.546054 BFGS: 6 15:56:44 -105.577578 0.692679 BFGS: 7 15:56:44 -105.606631 0.769364 BFGS: 8 15:56:45 -105.636214 0.797710 BFGS: 9 15:56:45 -105.665652 0.795263 BFGS: 10 15:56:45 -105.694319 0.773708 BFGS: 11 15:56:45 -105.721784 0.738747 BFGS: 12 15:56:45 -105.747883 0.691206 BFGS: 13 15:56:45 -105.772649 0.630674 BFGS: 14 15:56:45 -105.795911 0.561465 BFGS: 15 15:56:45 -105.817528 0.484764 BFGS: 16 15:56:45 -105.837686 0.400726 BFGS: 17 15:56:45 -105.856282 0.329565 BFGS: 18 15:56:45 -105.873480 0.294442 BFGS: 19 15:56:45 -105.889571 0.280576 BFGS: 20 15:56:45 -105.904748 0.293323 BFGS: 21 15:56:45 -105.918934 0.321453 BFGS: 22 15:56:45 -105.932994 0.348134 BFGS: 23 15:56:46 -105.947166 0.373156 BFGS: 24 15:56:46 -105.961425 0.397397 BFGS: 25 15:56:46 -105.976171 0.418880 BFGS: 26 15:56:46 -105.991352 0.437276 BFGS: 27 15:56:46 -106.006954 0.447265 BFGS: 28 15:56:46 -106.023578 0.443066 BFGS: 29 15:56:46 -106.043166 0.413400 BFGS: 30 15:56:46 -106.065680 0.352333 BFGS: 31 15:56:46 -106.083051 0.291324 BFGS: 32 15:56:46 -106.097349 0.281957 BFGS: 33 15:56:46 -106.111297 0.342785 BFGS: 34 15:56:46 -106.126608 0.403983 BFGS: 35 15:56:46 -106.144778 0.419349 BFGS: 36 15:56:46 -106.160605 0.404480 BFGS: 37 15:56:46 -106.172644 0.334971 BFGS: 38 15:56:46 -106.181638 0.226274 BFGS: 39 15:56:46 -106.186375 0.080005 BFGS: 40 15:56:46 -106.187106 0.058926 BFGS: 41 15:56:46 -106.187642 0.057489 BFGS: 42 15:56:46 -106.187989 0.063947 BFGS: 43 15:56:46 -106.188405 0.058707 BFGS: 44 15:56:46 -106.188707 0.061757 BFGS: 45 15:56:46 -106.188950 0.045702 BFGS: 46 15:56:46 -106.189117 0.029462 BFGS: 47 15:56:46 -106.189240 0.042100 BFGS: 48 15:56:46 -106.189343 0.040585 BFGS: 49 15:56:47 -106.189456 0.027182 BFGS: 50 15:56:47 -106.189571 0.021869 BFGS: 51 15:56:47 -106.189654 0.016521 BFGS: 52 15:56:47 -106.189694 0.017983 BFGS: 53 15:56:47 -106.189716 0.015147 BFGS: 54 15:56:47 -106.189736 0.013313 BFGS: 55 15:56:47 -106.189759 0.013569 BFGS: 56 15:56:47 -106.189777 0.011344 BFGS: 57 15:56:47 -106.189787 0.007994 BFGS: 58 15:56:47 -106.189790 0.005217 BFGS: 59 15:56:47 -106.189791 0.002420 BFGS: 60 15:56:47 -106.189792 0.001676 BFGS: 61 15:56:47 -106.189792 0.001414 BFGS: 62 15:56:47 -106.189793 0.001184 BFGS: 63 15:56:47 -106.189793 0.000993 BFGS: 64 15:56:47 -106.189793 0.000773 BFGS: 65 15:56:47 -106.189793 0.000512 BFGS: 66 15:56:47 -106.189793 0.000581 BFGS: 67 15:56:47 -106.189793 0.000564 BFGS: 68 15:56:47 -106.189793 0.000427 BFGS: 69 15:56:47 -106.189793 0.000317 BFGS: 70 15:56:47 -106.189793 0.000185 BFGS: 71 15:56:47 -106.189793 0.000102 BFGS: 72 15:56:47 -106.189793 0.000053 BFGS: 73 15:56:47 -106.189793 0.000015 BFGS: 74 15:56:47 -106.189793 0.000008 BFGS: 75 15:56:47 -106.189793 0.000004 BFGS: 76 15:56:47 -106.189793 0.000001 BFGS: 77 15:56:47 -106.189793 0.000001 BFGS: 78 15:56:47 -106.189793 0.000000 BFGS: 79 15:56:47 -106.189793 0.000000 BFGS: 80 15:56:47 -106.189793 0.000000 BFGS: 81 15:56:47 -106.189793 0.000000 BFGS: 82 15:56:47 -106.189793 0.000000 BFGS: 83 15:56:47 -106.189793 0.000000 BFGS: 84 15:56:47 -106.189793 0.000000 BFGS: 85 15:56:48 -106.189793 0.000000 BFGS: 86 15:56:48 -106.189793 0.000000 Minimization converged after 86 steps. Maximum force component: 6.706522229345149e-09 eV/Angstrom Maximum stress component: 6.981818515771695e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.32226665 0. 0.75120483] [0.84641967 0. 0.4906159 ] [0.87382821 0.5 0.35072896] [0.35326334 0.5 0.79722259] [0.42751697 0.25366243 0.33572883] [0.42751697 0.74633757 0.33572883] [0.89175056 0.74639536 0.91524095] [0.89175056 0.25360464 0.91524095] [0.97856871 0. 0.78263376] [0.51634886 0. 0.44172373] [0.02469875 0.5 0.00447806] [0.51817077 0.5 0.46243259]] cellpar = Cell([[4.671423966997096, -1.054853760358008e-19, -0.42319683266214975], [-3.260880879782488e-19, 5.7248969648497, -4.145258481427172e-18], [1.2122484711939607, -3.6665437340754555e-18, 4.642202782395246]]) forces = [[ 7.51326598e-11 -6.82661247e-28 8.82396362e-10] [-9.53095932e-10 -1.17100508e-27 1.64354371e-09] [ 9.32429792e-10 -5.07975890e-27 6.52117772e-09] [-1.97319554e-09 8.99176998e-28 -9.37205037e-10] [-5.51889665e-10 -5.37857425e-10 -1.43493179e-09] [-5.51889665e-10 5.37857425e-10 -1.43493179e-09] [ 1.94277769e-09 -5.95942183e-10 -1.83973655e-09] [ 1.94277769e-09 5.95942183e-10 -1.83973655e-09] [-8.22049839e-10 1.89829514e-27 -2.38008059e-09] [ 4.35213154e-10 -1.83013131e-27 2.33752327e-09] [ 4.55788499e-10 5.09404041e-27 -6.70652223e-09] [-9.31988083e-10 -3.88773012e-27 5.18850528e-09]] stress = [ 6.98181852e-11 2.22128969e-12 -4.49990218e-11 -3.08391322e-30 -5.29818991e-11 3.68916780e-30] energy per atom = -8.849149434607389 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0