element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_116_eij_j Parameter names: ['a', 'c/a', 'x1', 'z2', '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: ['6.6077', '1.2285213', '0.32350573', '0.61245358', '0.30928485', '0.33451123', '0.92969747', '0.53893147', '0.23999312', '0.90370434'] 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 = [[0.32350573 0.32350573 0.25 ] [0. 0.5 0.61245358] [0.30928485 0.33451123 0.92969747] [0.53893147 0.23999312 0.90370434]] spacegroup = 116 cell = [[6.6077, 0, 0], [0, 6.6077, 0], [0, 0, 8.1177]] ========================================= Step Time Energy fmax BFGS: 0 12:58:41 -152.565165 3.5925 BFGS: 1 12:58:41 -154.121670 2.5054 BFGS: 2 12:58:41 -154.953927 1.2684 BFGS: 3 12:58:41 -155.420234 1.0344 BFGS: 4 12:58:41 -155.570338 0.9843 BFGS: 5 12:58:42 -155.704613 0.8820 BFGS: 6 12:58:42 -155.848052 0.7399 BFGS: 7 12:58:42 -155.984031 0.6583 BFGS: 8 12:58:42 -156.105924 0.6409 BFGS: 9 12:58:42 -156.204947 0.5225 BFGS: 10 12:58:42 -156.273237 0.4136 BFGS: 11 12:58:42 -156.304586 0.4455 BFGS: 12 12:58:42 -156.338326 0.4269 BFGS: 13 12:58:42 -156.386341 0.4076 BFGS: 14 12:58:42 -156.448560 0.5427 BFGS: 15 12:58:42 -156.511932 0.5766 BFGS: 16 12:58:42 -156.576391 0.5891 BFGS: 17 12:58:42 -156.641848 0.6228 BFGS: 18 12:58:42 -156.707555 0.6946 BFGS: 19 12:58:42 -156.773185 0.7887 BFGS: 20 12:58:42 -156.837810 0.8785 BFGS: 21 12:58:42 -156.902041 0.9237 BFGS: 22 12:58:42 -156.969963 0.8549 BFGS: 23 12:58:42 -157.042858 0.4891 BFGS: 24 12:58:42 -157.061870 0.4828 BFGS: 25 12:58:42 -157.073624 0.4999 BFGS: 26 12:58:42 -157.129965 0.5437 BFGS: 27 12:58:42 -157.198599 0.5613 BFGS: 28 12:58:42 -157.256969 0.6475 BFGS: 29 12:58:42 -157.312190 0.6887 BFGS: 30 12:58:42 -157.365043 0.6958 BFGS: 31 12:58:42 -157.415402 0.6833 BFGS: 32 12:58:42 -157.463211 0.6593 BFGS: 33 12:58:42 -157.508468 0.6287 BFGS: 34 12:58:43 -157.551311 0.5945 BFGS: 35 12:58:43 -157.529717 4.3295 BFGS: 36 12:58:43 -157.571385 3.9687 BFGS: 37 12:58:43 -157.631797 2.7019 BFGS: 38 12:58:43 -157.669539 2.0678 BFGS: 39 12:58:43 -157.704853 1.2038 BFGS: 40 12:58:43 -157.731039 0.4894 BFGS: 41 12:58:43 -157.752102 0.2533 BFGS: 42 12:58:43 -157.769253 0.4248 BFGS: 43 12:58:43 -157.781407 0.4854 BFGS: 44 12:58:43 -157.787611 0.5243 BFGS: 45 12:58:43 -157.791129 0.5383 BFGS: 46 12:58:43 -157.798523 0.2930 BFGS: 47 12:58:43 -157.800343 0.2056 BFGS: 48 12:58:43 -157.804534 0.2911 BFGS: 49 12:58:43 -157.809833 0.3391 BFGS: 50 12:58:43 -157.818729 0.3887 BFGS: 51 12:58:43 -157.827488 0.4114 BFGS: 52 12:58:43 -157.836245 0.4192 BFGS: 53 12:58:43 -157.844939 0.4170 BFGS: 54 12:58:43 -157.853472 0.4079 BFGS: 55 12:58:43 -157.861755 0.3937 BFGS: 56 12:58:44 -157.869714 0.3759 BFGS: 57 12:58:44 -157.877295 0.3555 BFGS: 58 12:58:44 -157.884460 0.3332 BFGS: 59 12:58:44 -157.891187 0.3096 BFGS: 60 12:58:44 -157.897467 0.2851 BFGS: 61 12:58:44 -157.903296 0.2600 BFGS: 62 12:58:44 -157.908678 0.2345 BFGS: 63 12:58:44 -157.913622 0.2088 BFGS: 64 12:58:44 -157.918137 0.1829 BFGS: 65 12:58:44 -157.922238 0.1570 BFGS: 66 12:58:44 -157.925937 0.1312 BFGS: 67 12:58:44 -157.929253 0.1054 BFGS: 68 12:58:44 -157.932201 0.0848 BFGS: 69 12:58:44 -157.934804 0.0824 BFGS: 70 12:58:44 -157.937084 0.0789 BFGS: 71 12:58:44 -157.939073 0.0739 BFGS: 72 12:58:44 -157.940813 0.0670 BFGS: 73 12:58:44 -157.942369 0.0571 BFGS: 74 12:58:44 -157.943874 0.0620 BFGS: 75 12:58:44 -157.945063 0.0647 BFGS: 76 12:58:44 -157.946295 0.0455 BFGS: 77 12:58:44 -157.946870 0.0157 BFGS: 78 12:58:44 -157.946967 0.0016 BFGS: 79 12:58:45 -157.946972 0.0003 BFGS: 80 12:58:45 -157.946972 0.0001 BFGS: 81 12:58:45 -157.946972 0.0000 BFGS: 82 12:58:45 -157.946972 0.0000 BFGS: 83 12:58:45 -157.946972 0.0000 BFGS: 84 12:58:45 -157.946972 0.0000 BFGS: 85 12:58:45 -157.946972 0.0000 BFGS: 86 12:58:45 -157.946972 0.0000 BFGS: 87 12:58:45 -157.946972 0.0000 BFGS: 88 12:58:45 -157.946972 0.0000 Minimization converged after 88 steps. Maximum force component: 5.4345243548359395e-09 eV/Angstrom Maximum stress component: 5.83776578981878e-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 = [[0.39159788 0.39159788 0.25 ] [0.60840212 0.60840212 0.25 ] [0.39159788 0.60840212 0.75 ] [0.60840212 0.39159788 0.75 ] [1. 0.5 0.66008851] [0.5 1. 0.33991149] [1. 0.5 0.16008851] [0.5 1. 0.83991149] [0.31104353 0.3231037 0.96994013] [0.68895647 0.6768963 0.96994013] [0.3231037 0.68895647 0.03005987] [0.6768963 0.31104353 0.03005987] [0.31104353 0.6768963 0.46994013] [0.68895647 0.3231037 0.46994013] [0.3231037 0.31104353 0.53005987] [0.6768963 0.68895647 0.53005987] [0.52380634 0.24042707 0.88897614] [0.47619366 0.75957293 0.88897614] [0.24042707 0.47619366 0.11102386] [0.75957293 0.52380634 0.11102386] [0.52380634 0.75957293 0.38897614] [0.47619366 0.24042707 0.38897614] [0.24042707 0.52380634 0.61102386] [0.75957293 0.47619366 0.61102386]] cellpar = Cell([[6.517601282361504, 4.401502554989785e-36, -3.072552041808774e-36], [-1.208387484539559e-35, 6.517601282361492, 1.0111466093880632e-17], [-3.170785513736583e-35, 1.2631978125722003e-17, 8.6873363587968]]) forces = [[ 2.26609566e-09 2.26609566e-09 3.51821140e-27] [-2.26609566e-09 -2.26609566e-09 -3.51478485e-27] [ 2.26609566e-09 -2.26609566e-09 -3.51649812e-27] [-2.26609566e-09 2.26609566e-09 3.51564148e-27] [ 6.42685106e-31 -1.29247366e-27 -8.88867388e-10] [-3.21342553e-31 1.29247366e-27 8.88867388e-10] [ 2.00839096e-31 -1.29247366e-27 -8.88867388e-10] [ 3.21342553e-31 1.29247366e-27 8.88867388e-10] [-2.30676063e-09 -8.96541293e-10 1.52595172e-09] [ 2.30676063e-09 8.96541293e-10 1.52595172e-09] [-8.96541293e-10 2.30676063e-09 -1.52595172e-09] [ 8.96541293e-10 -2.30676063e-09 -1.52595172e-09] [-2.30676063e-09 8.96541293e-10 1.52595172e-09] [ 2.30676063e-09 -8.96541293e-10 1.52595172e-09] [-8.96541293e-10 -2.30676063e-09 -1.52595172e-09] [ 8.96541293e-10 2.30676063e-09 -1.52595172e-09] [ 5.93326414e-10 5.43452435e-09 1.48946798e-09] [-5.93326414e-10 -5.43452435e-09 1.48946798e-09] [ 5.43452435e-09 -5.93326414e-10 -1.48946798e-09] [-5.43452435e-09 5.93326414e-10 -1.48946798e-09] [ 5.93326414e-10 -5.43452435e-09 1.48946798e-09] [-5.93326414e-10 5.43452435e-09 1.48946798e-09] [ 5.43452435e-09 5.93326414e-10 -1.48946798e-09] [-5.43452435e-09 -5.93326414e-10 -1.48946798e-09]] stress = [-2.92152526e-11 -2.92152526e-11 5.83776579e-11 4.58585203e-27 3.70079437e-33 1.36251186e-49] energy per atom = -6.581123837511537 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0