element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_95_bcd_d Parameter names: ['a', 'c/a', 'y1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6107', '3.3077841', '0.15738782', '0.25956662', '0.84976749', '0.25861779', '0.13154259', '0.58560526', '0.03185818', '0.097049837'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0.15738782 0. ] [0.25956662 0.25956662 0.625 ] [0.84976749 0.25861779 0.13154259] [0.58560526 0.03185818 0.09704984]] spacegroup = 95 cell = [[4.6107, 0, 0], [0, 4.6107, 0], [0, 0, 15.2512]] ========================================= Step Time Energy fmax BFGS: 0 15:09:10 -149.346259 3.067998 BFGS: 1 15:09:10 -150.235292 1.223290 BFGS: 2 15:09:10 -150.443951 0.630960 BFGS: 3 15:09:10 -150.522921 0.595855 BFGS: 4 15:09:10 -150.555312 0.556297 BFGS: 5 15:09:10 -150.630153 0.491543 BFGS: 6 15:09:10 -150.696315 0.596549 BFGS: 7 15:09:10 -150.760905 0.609579 BFGS: 8 15:09:10 -150.824404 0.568931 BFGS: 9 15:09:10 -150.886255 0.549095 BFGS: 10 15:09:10 -150.946154 0.591921 BFGS: 11 15:09:10 -151.004161 0.611342 BFGS: 12 15:09:11 -151.060625 0.603386 BFGS: 13 15:09:11 -151.115692 0.564725 BFGS: 14 15:09:11 -151.169243 0.495070 BFGS: 15 15:09:11 -151.220757 0.467621 BFGS: 16 15:09:11 -151.269154 0.486799 BFGS: 17 15:09:11 -151.312907 0.494945 BFGS: 18 15:09:11 -151.350667 0.491051 BFGS: 19 15:09:11 -151.382558 0.475976 BFGS: 20 15:09:11 -151.411194 0.453895 BFGS: 21 15:09:11 -151.439751 0.445780 BFGS: 22 15:09:11 -151.469714 0.477970 BFGS: 23 15:09:11 -151.501120 0.474725 BFGS: 24 15:09:11 -151.532631 0.448865 BFGS: 25 15:09:11 -151.563646 0.413408 BFGS: 26 15:09:11 -151.593826 0.421205 BFGS: 27 15:09:11 -151.622962 0.431043 BFGS: 28 15:09:12 -151.650947 0.441748 BFGS: 29 15:09:12 -151.677747 0.452442 BFGS: 30 15:09:12 -151.703363 0.462497 BFGS: 31 15:09:12 -151.727817 0.471487 BFGS: 32 15:09:12 -151.751132 0.479134 BFGS: 33 15:09:12 -151.773332 0.485270 BFGS: 34 15:09:12 -151.794438 0.489810 BFGS: 35 15:09:12 -151.814466 0.492731 BFGS: 36 15:09:12 -151.833435 0.493938 BFGS: 37 15:09:12 -151.851349 0.493516 BFGS: 38 15:09:12 -151.868225 0.491538 BFGS: 39 15:09:12 -151.884092 0.488037 BFGS: 40 15:09:12 -151.898992 0.483057 BFGS: 41 15:09:12 -151.912977 0.476651 BFGS: 42 15:09:12 -151.926113 0.468881 BFGS: 43 15:09:12 -151.938475 0.459813 BFGS: 44 15:09:12 -151.950147 0.449517 BFGS: 45 15:09:12 -151.961225 0.438067 BFGS: 46 15:09:12 -151.971808 0.425537 BFGS: 47 15:09:12 -151.981998 0.412002 BFGS: 48 15:09:12 -151.991899 0.397534 BFGS: 49 15:09:12 -152.001607 0.382191 BFGS: 50 15:09:13 -152.011177 0.366038 BFGS: 51 15:09:13 -152.020716 0.349373 BFGS: 52 15:09:13 -152.030315 0.332216 BFGS: 53 15:09:13 -152.040045 0.314499 BFGS: 54 15:09:13 -152.049956 0.296210 BFGS: 55 15:09:13 -152.060087 0.277371 BFGS: 56 15:09:13 -152.070465 0.258018 BFGS: 57 15:09:13 -152.081105 0.238194 BFGS: 58 15:09:13 -152.092008 0.243006 BFGS: 59 15:09:13 -152.103168 0.248796 BFGS: 60 15:09:13 -152.114567 0.252750 BFGS: 61 15:09:13 -152.126179 0.254763 BFGS: 62 15:09:13 -152.137965 0.254725 BFGS: 63 15:09:13 -152.149879 0.252519 BFGS: 64 15:09:13 -152.161861 0.248008 BFGS: 65 15:09:13 -152.173842 0.241037 BFGS: 66 15:09:13 -152.185738 0.231447 BFGS: 67 15:09:13 -152.197459 0.219260 BFGS: 68 15:09:13 -152.208936 0.204132 BFGS: 69 15:09:13 -152.219982 0.181579 BFGS: 70 15:09:13 -152.230104 0.149944 BFGS: 71 15:09:13 -152.238665 0.103305 BFGS: 72 15:09:13 -152.242676 0.070351 BFGS: 73 15:09:13 -152.245580 0.052874 BFGS: 74 15:09:13 -152.247903 0.028928 BFGS: 75 15:09:13 -152.248444 0.019376 BFGS: 76 15:09:13 -152.248576 0.015881 BFGS: 77 15:09:13 -152.248651 0.012505 BFGS: 78 15:09:13 -152.248745 0.011335 BFGS: 79 15:09:13 -152.248812 0.015603 BFGS: 80 15:09:14 -152.248864 0.015904 BFGS: 81 15:09:14 -152.248927 0.013509 BFGS: 82 15:09:14 -152.249056 0.011978 BFGS: 83 15:09:14 -152.249307 0.016110 BFGS: 84 15:09:14 -152.249752 0.027279 BFGS: 85 15:09:14 -152.250414 0.042460 BFGS: 86 15:09:14 -152.251277 0.054896 BFGS: 87 15:09:14 -152.252322 0.053327 BFGS: 88 15:09:14 -152.253568 0.042843 BFGS: 89 15:09:14 -152.254887 0.034365 BFGS: 90 15:09:14 -152.255783 0.026876 BFGS: 91 15:09:14 -152.256110 0.019302 BFGS: 92 15:09:14 -152.256217 0.010979 BFGS: 93 15:09:14 -152.256262 0.004390 BFGS: 94 15:09:14 -152.256274 0.001594 BFGS: 95 15:09:14 -152.256276 0.000475 BFGS: 96 15:09:15 -152.256276 0.000089 BFGS: 97 15:09:15 -152.256276 0.000063 BFGS: 98 15:09:15 -152.256276 0.000019 BFGS: 99 15:09:15 -152.256276 0.000003 BFGS: 100 15:09:15 -152.256276 0.000001 BFGS: 101 15:09:15 -152.256276 0.000000 BFGS: 102 15:09:15 -152.256276 0.000000 BFGS: 103 15:09:15 -152.256276 0.000000 BFGS: 104 15:09:15 -152.256276 0.000000 Minimization converged after 104 steps. Maximum force component: 6.39683585268448e-09 eV/Angstrom Maximum stress component: 3.54405698116572e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.5 0.13083118 0. ] [0.5 0.86916882 0.5 ] [0.86916882 0.5 0.75 ] [0.13083118 0.5 0.25 ] [0.28268612 0.28268612 0.625 ] [0.71731388 0.71731388 0.125 ] [0.71731388 0.28268612 0.375 ] [0.28268612 0.71731388 0.875 ] [0.88626549 0.24688734 0.1190549 ] [0.11373451 0.75311266 0.6190549 ] [0.75311266 0.88626549 0.8690549 ] [0.24688734 0.11373451 0.3690549 ] [0.11373451 0.24688734 0.8809451 ] [0.88626549 0.75311266 0.3809451 ] [0.24688734 0.88626549 0.1309451 ] [0.75311266 0.11373451 0.6309451 ] [0.56878141 0.04285178 0.09066522] [0.43121859 0.95714822 0.59066522] [0.95714822 0.56878141 0.84066522] [0.04285178 0.43121859 0.34066522] [0.43121859 0.04285178 0.90933478] [0.56878141 0.95714822 0.40933478] [0.04285178 0.56878141 0.15933478] [0.95714822 0.43121859 0.65933478]] cellpar = Cell([[4.250551951456997, 7.461289241197258e-36, -1.306171308366915e-35], [-2.04673956820347e-36, 4.2505519514570125, 1.0431582236418162e-16], [-5.74822900862547e-35, 3.483439714205954e-16, 17.248068012751958]]) forces = [[ 1.10490926e-45 -2.29461250e-09 -5.63103178e-26] [-1.10490926e-45 2.29461250e-09 5.63137194e-26] [ 2.29461250e-09 4.02789279e-45 -7.05121840e-45] [-2.29461250e-09 -3.95919405e-45 3.40158164e-30] [ 1.91231511e-09 1.91231511e-09 4.69314870e-26] [-1.91231511e-09 -1.91231511e-09 -4.69289358e-26] [-1.91231511e-09 1.91231511e-09 4.69280854e-26] [ 1.91231511e-09 -1.91231511e-09 -4.69306366e-26] [-1.04714891e-09 -1.25671434e-09 -3.25233430e-10] [ 1.04714891e-09 1.25671434e-09 -3.25233430e-10] [ 1.25671434e-09 -1.04714891e-09 -3.25233430e-10] [-1.25671434e-09 1.04714891e-09 -3.25233430e-10] [ 1.04714891e-09 -1.25671434e-09 3.25233430e-10] [-1.04714891e-09 1.25671434e-09 3.25233430e-10] [-1.25671434e-09 -1.04714891e-09 3.25233430e-10] [ 1.25671434e-09 1.04714891e-09 3.25233430e-10] [-1.46154210e-09 6.39683585e-09 -1.27334231e-09] [ 1.46154210e-09 -6.39683585e-09 -1.27334231e-09] [-6.39683585e-09 -1.46154210e-09 -1.27334231e-09] [ 6.39683585e-09 1.46154210e-09 -1.27334231e-09] [ 1.46154210e-09 6.39683585e-09 1.27334231e-09] [-1.46154210e-09 -6.39683585e-09 1.27334231e-09] [ 6.39683585e-09 -1.46154210e-09 1.27334231e-09] [-6.39683585e-09 1.46154210e-09 1.27334231e-09]] stress = [-3.07453745e-11 -3.07453745e-11 3.54405698e-11 4.08709422e-26 4.30402356e-32 4.86134410e-47] energy per atom = -6.3440114960954075 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0