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 18:23:03 -149.346259 3.0680 BFGS: 1 18:23:03 -150.235292 1.2233 BFGS: 2 18:23:03 -150.443951 0.6310 BFGS: 3 18:23:03 -150.522921 0.5959 BFGS: 4 18:23:03 -150.555312 0.5563 BFGS: 5 18:23:03 -150.630153 0.4915 BFGS: 6 18:23:03 -150.696315 0.5965 BFGS: 7 18:23:03 -150.760905 0.6096 BFGS: 8 18:23:03 -150.824404 0.5689 BFGS: 9 18:23:03 -150.886255 0.5491 BFGS: 10 18:23:03 -150.946154 0.5919 BFGS: 11 18:23:03 -151.004161 0.6113 BFGS: 12 18:23:03 -151.060625 0.6034 BFGS: 13 18:23:03 -151.115692 0.5647 BFGS: 14 18:23:03 -151.169243 0.4951 BFGS: 15 18:23:03 -151.220757 0.4676 BFGS: 16 18:23:03 -151.269154 0.4868 BFGS: 17 18:23:03 -151.312907 0.4949 BFGS: 18 18:23:03 -151.350667 0.4911 BFGS: 19 18:23:03 -151.382558 0.4760 BFGS: 20 18:23:03 -151.411194 0.4539 BFGS: 21 18:23:03 -151.439751 0.4458 BFGS: 22 18:23:03 -151.469714 0.4780 BFGS: 23 18:23:03 -151.501120 0.4747 BFGS: 24 18:23:03 -151.532631 0.4489 BFGS: 25 18:23:03 -151.563646 0.4134 BFGS: 26 18:23:03 -151.593826 0.4212 BFGS: 27 18:23:03 -151.622962 0.4310 BFGS: 28 18:23:03 -151.650947 0.4417 BFGS: 29 18:23:03 -151.677747 0.4524 BFGS: 30 18:23:03 -151.703363 0.4625 BFGS: 31 18:23:03 -151.727817 0.4715 BFGS: 32 18:23:04 -151.751132 0.4791 BFGS: 33 18:23:04 -151.773332 0.4853 BFGS: 34 18:23:04 -151.794438 0.4898 BFGS: 35 18:23:04 -151.814466 0.4927 BFGS: 36 18:23:04 -151.833435 0.4939 BFGS: 37 18:23:04 -151.851349 0.4935 BFGS: 38 18:23:04 -151.868225 0.4915 BFGS: 39 18:23:04 -151.884092 0.4880 BFGS: 40 18:23:04 -151.898992 0.4831 BFGS: 41 18:23:04 -151.912977 0.4767 BFGS: 42 18:23:04 -151.926113 0.4689 BFGS: 43 18:23:04 -151.938475 0.4598 BFGS: 44 18:23:04 -151.950147 0.4495 BFGS: 45 18:23:04 -151.961225 0.4381 BFGS: 46 18:23:04 -151.971808 0.4255 BFGS: 47 18:23:04 -151.981998 0.4120 BFGS: 48 18:23:04 -151.991899 0.3975 BFGS: 49 18:23:04 -152.001607 0.3822 BFGS: 50 18:23:04 -152.011177 0.3660 BFGS: 51 18:23:04 -152.020716 0.3494 BFGS: 52 18:23:04 -152.030315 0.3322 BFGS: 53 18:23:04 -152.040045 0.3145 BFGS: 54 18:23:04 -152.049956 0.2962 BFGS: 55 18:23:04 -152.060087 0.2774 BFGS: 56 18:23:04 -152.070465 0.2580 BFGS: 57 18:23:04 -152.081105 0.2382 BFGS: 58 18:23:04 -152.092008 0.2430 BFGS: 59 18:23:04 -152.103168 0.2488 BFGS: 60 18:23:04 -152.114567 0.2528 BFGS: 61 18:23:04 -152.126179 0.2548 BFGS: 62 18:23:04 -152.137965 0.2547 BFGS: 63 18:23:04 -152.149879 0.2525 BFGS: 64 18:23:04 -152.161861 0.2480 BFGS: 65 18:23:04 -152.173842 0.2410 BFGS: 66 18:23:04 -152.185738 0.2314 BFGS: 67 18:23:04 -152.197459 0.2193 BFGS: 68 18:23:04 -152.208936 0.2041 BFGS: 69 18:23:04 -152.219982 0.1816 BFGS: 70 18:23:04 -152.230104 0.1499 BFGS: 71 18:23:04 -152.238665 0.1033 BFGS: 72 18:23:04 -152.242676 0.0704 BFGS: 73 18:23:04 -152.245580 0.0529 BFGS: 74 18:23:04 -152.247903 0.0289 BFGS: 75 18:23:04 -152.248444 0.0194 BFGS: 76 18:23:04 -152.248576 0.0159 BFGS: 77 18:23:04 -152.248651 0.0125 BFGS: 78 18:23:04 -152.248745 0.0113 BFGS: 79 18:23:04 -152.248812 0.0156 BFGS: 80 18:23:04 -152.248864 0.0159 BFGS: 81 18:23:04 -152.248927 0.0135 BFGS: 82 18:23:04 -152.249056 0.0120 BFGS: 83 18:23:04 -152.249307 0.0161 BFGS: 84 18:23:04 -152.249752 0.0273 BFGS: 85 18:23:04 -152.250414 0.0425 BFGS: 86 18:23:04 -152.251277 0.0549 BFGS: 87 18:23:04 -152.252322 0.0533 BFGS: 88 18:23:04 -152.253568 0.0428 BFGS: 89 18:23:04 -152.254887 0.0344 BFGS: 90 18:23:04 -152.255783 0.0269 BFGS: 91 18:23:04 -152.256110 0.0193 BFGS: 92 18:23:04 -152.256217 0.0110 BFGS: 93 18:23:04 -152.256262 0.0044 BFGS: 94 18:23:04 -152.256274 0.0016 BFGS: 95 18:23:04 -152.256276 0.0005 BFGS: 96 18:23:04 -152.256276 0.0001 BFGS: 97 18:23:04 -152.256276 0.0001 BFGS: 98 18:23:04 -152.256276 0.0000 BFGS: 99 18:23:04 -152.256276 0.0000 BFGS: 100 18:23:04 -152.256276 0.0000 BFGS: 101 18:23:04 -152.256276 0.0000 BFGS: 102 18:23:04 -152.256276 0.0000 BFGS: 103 18:23:04 -152.256276 0.0000 BFGS: 104 18:23:04 -152.256276 0.0000 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