element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF408_227_efgh_aeg Parameter names: ['a', 'x2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'y7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.0107', '0.82889069', '0.78273951', '0.87602924', '0.45066568', '0.7056959', '0.81751496', '0.62920578', '0.84263958'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.95389069 0.95389069 0.95389069] [0.24897076 0. 0. ] [0.57566568 0.57566568 0.8306959 ] [0.125 0.46763958 0.78236042] [0. 0. 0. ] [0.90773951 0.90773951 0.90773951] [0.44251496 0.44251496 0.75420578]] spacegroup = 227 cell = [[20.0107, 0, 0], [0, 20.0107, 0], [0, 0, 20.0107]] ========================================= Step Time Energy fmax BFGS: 0 21:19:22 -616.752370 0.1548 BFGS: 1 21:19:22 -616.800366 0.1291 BFGS: 2 21:19:23 -616.920138 0.1078 BFGS: 3 21:19:23 -616.927342 0.1079 BFGS: 4 21:19:23 -616.946424 0.1081 BFGS: 5 21:19:24 -616.947617 0.1080 BFGS: 6 21:19:24 -616.959175 0.1065 BFGS: 7 21:19:24 -616.961898 0.1061 BFGS: 8 21:19:25 -616.971983 0.1045 BFGS: 9 21:19:25 -616.983010 0.1030 BFGS: 10 21:19:26 -616.994937 0.1017 BFGS: 11 21:19:26 -617.007347 0.1005 BFGS: 12 21:19:26 -617.019550 0.0994 BFGS: 13 21:19:27 -617.031061 0.0983 BFGS: 14 21:19:27 -617.041683 0.0972 BFGS: 15 21:19:28 -617.051461 0.0961 BFGS: 16 21:19:28 -617.060598 0.0949 BFGS: 17 21:19:29 -617.069366 0.0938 BFGS: 18 21:19:29 -617.078019 0.0926 BFGS: 19 21:19:29 -617.086747 0.0914 BFGS: 20 21:19:30 -617.095656 0.0901 BFGS: 21 21:19:30 -617.104780 0.0889 BFGS: 22 21:19:31 -617.114092 0.0876 BFGS: 23 21:19:31 -617.123522 0.0864 BFGS: 24 21:19:31 -617.132966 0.0851 BFGS: 25 21:19:32 -617.142297 0.0838 BFGS: 26 21:19:32 -617.151376 0.0826 BFGS: 27 21:19:33 -617.160067 0.0813 BFGS: 28 21:19:33 -617.168263 0.0800 BFGS: 29 21:19:34 -617.175925 0.0787 BFGS: 30 21:19:34 -617.183138 0.0774 BFGS: 31 21:19:34 -617.190172 0.0761 BFGS: 32 21:19:35 -617.197488 0.0748 BFGS: 33 21:19:35 -617.205583 0.0735 BFGS: 34 21:19:36 -617.214730 0.0723 BFGS: 35 21:19:36 -617.224889 0.0710 BFGS: 36 21:19:36 -617.235818 0.0698 BFGS: 37 21:19:37 -617.247230 0.0750 BFGS: 38 21:19:37 -617.258867 0.0815 BFGS: 39 21:19:38 -617.270526 0.0859 BFGS: 40 21:19:38 -617.282056 0.0884 BFGS: 41 21:19:39 -617.293348 0.0893 BFGS: 42 21:19:39 -617.304326 0.0889 BFGS: 43 21:19:39 -617.314941 0.0873 BFGS: 44 21:19:40 -617.325162 0.0848 BFGS: 45 21:19:40 -617.334972 0.0816 BFGS: 46 21:19:41 -617.344368 0.0778 BFGS: 47 21:19:41 -617.353353 0.0734 BFGS: 48 21:19:41 -617.361940 0.0687 BFGS: 49 21:19:42 -617.370146 0.0636 BFGS: 50 21:19:42 -617.377993 0.0584 BFGS: 51 21:19:43 -617.385504 0.0529 BFGS: 52 21:19:43 -617.392707 0.0502 BFGS: 53 21:19:44 -617.399630 0.0489 BFGS: 54 21:19:44 -617.406302 0.0475 BFGS: 55 21:19:44 -617.412753 0.0462 BFGS: 56 21:19:45 -617.419012 0.0448 BFGS: 57 21:19:45 -617.425106 0.0434 BFGS: 58 21:19:46 -617.431063 0.0419 BFGS: 59 21:19:46 -617.436909 0.0405 BFGS: 60 21:19:47 -617.442667 0.0390 BFGS: 61 21:19:47 -617.448358 0.0375 BFGS: 62 21:19:47 -617.454002 0.0382 BFGS: 63 21:19:48 -617.459616 0.0395 BFGS: 64 21:19:48 -617.465215 0.0406 BFGS: 65 21:19:49 -617.470811 0.0415 BFGS: 66 21:19:49 -617.476414 0.0422 BFGS: 67 21:19:50 -617.482033 0.0428 BFGS: 68 21:19:50 -617.487672 0.0431 BFGS: 69 21:19:50 -617.493335 0.0433 BFGS: 70 21:19:51 -617.499023 0.0432 BFGS: 71 21:19:51 -617.504736 0.0429 BFGS: 72 21:19:52 -617.510469 0.0424 BFGS: 73 21:19:52 -617.516216 0.0436 BFGS: 74 21:19:52 -617.521969 0.0452 BFGS: 75 21:19:53 -617.527714 0.0465 BFGS: 76 21:19:53 -617.533436 0.0474 BFGS: 77 21:19:54 -617.539114 0.0478 BFGS: 78 21:19:54 -617.544719 0.0476 BFGS: 79 21:19:54 -617.550215 0.0468 BFGS: 80 21:19:55 -617.555552 0.0452 BFGS: 81 21:19:55 -617.560659 0.0424 BFGS: 82 21:19:55 -617.565419 0.0379 BFGS: 83 21:19:56 -617.569576 0.0300 BFGS: 84 21:19:56 -617.571530 0.0205 BFGS: 85 21:19:57 -617.572514 0.0140 BFGS: 86 21:19:57 -617.573514 0.0071 BFGS: 87 21:19:57 -617.574067 0.0021 BFGS: 88 21:19:58 -617.574218 0.0007 BFGS: 89 21:19:58 -617.574222 0.0004 BFGS: 90 21:19:59 -617.574223 0.0002 BFGS: 91 21:19:59 -617.574224 0.0001 BFGS: 92 21:20:00 -617.574224 0.0001 BFGS: 93 21:20:00 -617.574224 0.0001 BFGS: 94 21:20:00 -617.574224 0.0000 BFGS: 95 21:20:01 -617.574224 0.0000 BFGS: 96 21:20:01 -617.574224 0.0000 BFGS: 97 21:20:01 -617.574224 0.0000 BFGS: 98 21:20:02 -617.574224 0.0000 BFGS: 99 21:20:02 -617.574224 0.0000 BFGS: 100 21:20:03 -617.574224 0.0000 BFGS: 101 21:20:03 -617.574224 0.0000 BFGS: 102 21:20:03 -617.574224 0.0000 BFGS: 103 21:20:04 -617.574224 0.0000 BFGS: 104 21:20:04 -617.574224 0.0000 Minimization converged after 104 steps. Maximum force component: 1.3733213346046215e-09 eV/Angstrom Maximum stress component: 8.846895278267256e-12 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.95409073 0.95409073 0.95409073] [0.04590927 0.54590927 0.45409073] [0.54590927 0.45409073 0.04590927] ... [0.30754826 0.30754826 0.49557187] [0.30754826 0.99557187 0.80754826] [0.99557187 0.30754826 0.80754826]] cellpar = Cell([[19.828198070886483, -3.1313122454805136e-32, 7.367925645964944e-33], [-2.857326159973825e-33, 19.828198070886483, -1.3615275789257877e-17], [-8.443710482151477e-33, -1.3615275789257969e-17, 19.828198070886483]]) forces = [[ 9.96724306e-10 9.96724306e-10 9.96724306e-10] [-9.96724306e-10 -9.96724306e-10 9.96724306e-10] [-9.96724306e-10 9.96724306e-10 -9.96724306e-10] ... [ 6.23314174e-10 6.23314174e-10 -2.75072955e-10] [ 6.23314174e-10 -2.75072955e-10 6.23314174e-10] [-2.75072955e-10 6.23314174e-10 6.23314174e-10]] stress = [8.84689528e-12 8.84689528e-12 8.84689528e-12 2.22667667e-29 1.67206321e-34 1.71786378e-51] energy per atom = -1.5136623130470335 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0