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 17:17:40 -152.565165 3.592460 BFGS: 1 17:17:40 -154.121670 2.505378 BFGS: 2 17:17:41 -154.953927 1.268408 BFGS: 3 17:17:41 -155.420234 1.034391 BFGS: 4 17:17:41 -155.570338 0.984304 BFGS: 5 17:17:41 -155.704613 0.881958 BFGS: 6 17:17:41 -155.848052 0.739890 BFGS: 7 17:17:41 -155.984031 0.658304 BFGS: 8 17:17:41 -156.105924 0.640944 BFGS: 9 17:17:41 -156.204947 0.522485 BFGS: 10 17:17:41 -156.273237 0.413585 BFGS: 11 17:17:41 -156.304586 0.445545 BFGS: 12 17:17:41 -156.338326 0.426916 BFGS: 13 17:17:41 -156.386341 0.407607 BFGS: 14 17:17:42 -156.448560 0.542672 BFGS: 15 17:17:42 -156.511932 0.576559 BFGS: 16 17:17:42 -156.576391 0.589147 BFGS: 17 17:17:42 -156.641848 0.622802 BFGS: 18 17:17:42 -156.707555 0.694596 BFGS: 19 17:17:42 -156.773185 0.788746 BFGS: 20 17:17:42 -156.837810 0.878454 BFGS: 21 17:17:42 -156.902041 0.923742 BFGS: 22 17:17:42 -156.969963 0.854919 BFGS: 23 17:17:42 -157.042858 0.489137 BFGS: 24 17:17:42 -157.061870 0.482760 BFGS: 25 17:17:42 -157.073624 0.499870 BFGS: 26 17:17:42 -157.129965 0.543655 BFGS: 27 17:17:42 -157.198599 0.561278 BFGS: 28 17:17:42 -157.256969 0.647515 BFGS: 29 17:17:43 -157.312190 0.688742 BFGS: 30 17:17:43 -157.365043 0.695834 BFGS: 31 17:17:43 -157.415402 0.683334 BFGS: 32 17:17:44 -157.463211 0.659292 BFGS: 33 17:17:44 -157.508468 0.628715 BFGS: 34 17:17:45 -157.551311 0.594490 BFGS: 35 17:17:45 -157.529717 4.329525 BFGS: 36 17:17:46 -157.571385 3.968746 BFGS: 37 17:17:46 -157.631797 2.701929 BFGS: 38 17:17:47 -157.669539 2.067837 BFGS: 39 17:17:47 -157.704853 1.203832 BFGS: 40 17:17:48 -157.731039 0.489434 BFGS: 41 17:17:48 -157.752102 0.253349 BFGS: 42 17:17:49 -157.769253 0.424834 BFGS: 43 17:17:50 -157.781407 0.485362 BFGS: 44 17:17:50 -157.787611 0.524255 BFGS: 45 17:17:50 -157.791129 0.538286 BFGS: 46 17:17:51 -157.798523 0.293001 BFGS: 47 17:17:51 -157.800343 0.205584 BFGS: 48 17:17:51 -157.804534 0.291122 BFGS: 49 17:17:52 -157.809833 0.339069 BFGS: 50 17:17:52 -157.818729 0.388662 BFGS: 51 17:17:52 -157.827488 0.411391 BFGS: 52 17:17:53 -157.836245 0.419185 BFGS: 53 17:17:53 -157.844939 0.417038 BFGS: 54 17:17:53 -157.853472 0.407895 BFGS: 55 17:17:54 -157.861755 0.393714 BFGS: 56 17:17:54 -157.869714 0.375895 BFGS: 57 17:17:54 -157.877295 0.355464 BFGS: 58 17:17:54 -157.884460 0.333179 BFGS: 59 17:17:54 -157.891187 0.309590 BFGS: 60 17:17:54 -157.897467 0.285101 BFGS: 61 17:17:54 -157.903296 0.260003 BFGS: 62 17:17:54 -157.908678 0.234508 BFGS: 63 17:17:54 -157.913622 0.208771 BFGS: 64 17:17:54 -157.918137 0.182910 BFGS: 65 17:17:54 -157.922238 0.157014 BFGS: 66 17:17:55 -157.925937 0.131157 BFGS: 67 17:17:55 -157.929253 0.105405 BFGS: 68 17:17:55 -157.932201 0.084826 BFGS: 69 17:17:55 -157.934804 0.082426 BFGS: 70 17:17:55 -157.937084 0.078896 BFGS: 71 17:17:55 -157.939073 0.073940 BFGS: 72 17:17:55 -157.940813 0.067044 BFGS: 73 17:17:55 -157.942369 0.057142 BFGS: 74 17:17:55 -157.943874 0.062014 BFGS: 75 17:17:55 -157.945063 0.064707 BFGS: 76 17:17:55 -157.946295 0.045542 BFGS: 77 17:17:55 -157.946870 0.015737 BFGS: 78 17:17:55 -157.946967 0.001628 BFGS: 79 17:17:55 -157.946972 0.000271 BFGS: 80 17:17:55 -157.946972 0.000053 BFGS: 81 17:17:55 -157.946972 0.000024 BFGS: 82 17:17:55 -157.946972 0.000010 BFGS: 83 17:17:55 -157.946972 0.000005 BFGS: 84 17:17:55 -157.946972 0.000002 BFGS: 85 17:17:55 -157.946972 0.000000 BFGS: 86 17:17:55 -157.946972 0.000000 BFGS: 87 17:17:55 -157.946972 0.000000 BFGS: 88 17:17:55 -157.946972 0.000000 Minimization converged after 88 steps. Maximum force component: 5.434491467948282e-09 eV/Angstrom Maximum stress component: 5.837888596223066e-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([[6.517601282361508, 1.3467281951848815e-35, -3.930696154407527e-38], [-1.4596356597334745e-35, 6.517601282361498, 9.098814366197983e-18], [-4.079461266300635e-37, 1.0461702467983302e-17, 8.687336358796802]]) forces = [[ 2.26586341e-09 2.26586341e-09 3.16194483e-27] [-2.26586341e-09 -2.26586341e-09 -3.16322979e-27] [ 2.26586341e-09 -2.26586341e-09 -3.16280147e-27] [-2.26586341e-09 2.26586341e-09 3.16322979e-27] [-4.82013829e-31 -1.07046177e-27 -8.88905173e-10] [-4.17418421e-47 1.06917640e-27 8.88905173e-10] [ 6.42685106e-31 -1.07038143e-27 -8.88905173e-10] [-4.17418421e-47 1.06917640e-27 8.88905173e-10] [-2.30675747e-09 -8.96544661e-10 1.52594395e-09] [ 2.30675747e-09 8.96544661e-10 1.52594395e-09] [-8.96544661e-10 2.30675747e-09 -1.52594395e-09] [ 8.96544661e-10 -2.30675747e-09 -1.52594395e-09] [-2.30675747e-09 8.96544661e-10 1.52594395e-09] [ 2.30675747e-09 -8.96544661e-10 1.52594395e-09] [-8.96544661e-10 -2.30675747e-09 -1.52594395e-09] [ 8.96544661e-10 2.30675747e-09 -1.52594395e-09] [ 5.93310585e-10 5.43449147e-09 1.48947608e-09] [-5.93310585e-10 -5.43449147e-09 1.48947608e-09] [ 5.43449147e-09 -5.93310585e-10 -1.48947608e-09] [-5.43449147e-09 5.93310585e-10 -1.48947608e-09] [ 5.93310585e-10 -5.43449147e-09 1.48947608e-09] [-5.93310585e-10 5.43449147e-09 1.48947608e-09] [ 5.43449147e-09 5.93310585e-10 -1.48947608e-09] [-5.43449147e-09 -5.93310585e-10 -1.48947608e-09]] stress = [-2.92149304e-11 -2.92149304e-11 5.83788860e-11 -5.13378122e-27 -6.24235209e-48 -5.27760385e-63] energy per atom = -6.5811238375115435 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0