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_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_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 19:03:27 -2635.701646 0.362803 BFGS: 1 19:03:29 -2635.803079 0.367136 BFGS: 2 19:03:30 -2635.834638 0.367039 BFGS: 3 19:03:32 -2635.893285 0.363704 BFGS: 4 19:03:33 -2635.967026 0.354141 BFGS: 5 19:03:35 -2635.990549 0.348150 BFGS: 6 19:03:37 -2636.020338 0.338482 BFGS: 7 19:03:38 -2636.058561 0.324653 BFGS: 8 19:03:40 -2636.098497 0.311862 BFGS: 9 19:03:42 -2636.139426 0.301331 BFGS: 10 19:03:44 -2636.180656 0.292788 BFGS: 11 19:03:45 -2636.221566 0.285646 BFGS: 12 19:03:47 -2636.261892 0.279474 BFGS: 13 19:03:49 -2636.301595 0.273953 BFGS: 14 19:03:51 -2636.340727 0.268874 BFGS: 15 19:03:52 -2636.379365 0.264093 BFGS: 16 19:03:54 -2636.417591 0.259506 BFGS: 17 19:03:56 -2636.455482 0.255037 BFGS: 18 19:03:57 -2636.493101 0.250634 BFGS: 19 19:03:59 -2636.530499 0.246254 BFGS: 20 19:04:00 -2636.567713 0.241865 BFGS: 21 19:04:02 -2636.604767 0.237445 BFGS: 22 19:04:04 -2636.641673 0.232972 BFGS: 23 19:04:05 -2636.678434 0.228431 BFGS: 24 19:04:07 -2636.715046 0.223810 BFGS: 25 19:04:09 -2636.751497 0.219096 BFGS: 26 19:04:11 -2636.787769 0.214280 BFGS: 27 19:04:13 -2636.823842 0.209352 BFGS: 28 19:04:14 -2636.859690 0.204305 BFGS: 29 19:04:16 -2636.895288 0.199132 BFGS: 30 19:04:18 -2636.930603 0.193825 BFGS: 31 19:04:20 -2636.965605 0.188380 BFGS: 32 19:04:23 -2637.000260 0.184249 BFGS: 33 19:04:25 -2637.034535 0.184201 BFGS: 34 19:04:27 -2637.068394 0.183681 BFGS: 35 19:04:29 -2637.101801 0.182700 BFGS: 36 19:04:32 -2637.134719 0.181266 BFGS: 37 19:04:33 -2637.167112 0.179383 BFGS: 38 19:04:35 -2637.198943 0.177052 BFGS: 39 19:04:37 -2637.230172 0.174280 BFGS: 40 19:04:39 -2637.260758 0.171061 BFGS: 41 19:04:41 -2637.290662 0.167390 BFGS: 42 19:04:44 -2637.319845 0.163261 BFGS: 43 19:04:46 -2637.348265 0.158665 BFGS: 44 19:04:48 -2637.375882 0.153588 BFGS: 45 19:04:50 -2637.402653 0.148013 BFGS: 46 19:04:51 -2637.435034 0.159550 BFGS: 47 19:04:53 -2637.462430 0.162669 BFGS: 48 19:04:55 -2637.489658 0.157584 BFGS: 49 19:04:58 -2637.516329 0.151866 BFGS: 50 19:05:01 -2637.542553 0.144689 BFGS: 51 19:05:03 -2637.568266 0.136236 BFGS: 52 19:05:05 -2637.593366 0.126442 BFGS: 53 19:05:07 -2637.617696 0.115330 BFGS: 54 19:05:09 -2637.641039 0.102871 BFGS: 55 19:05:11 -2637.663122 0.089091 BFGS: 56 19:05:13 -2637.683613 0.074017 BFGS: 57 19:05:15 -2637.702096 0.063389 BFGS: 58 19:05:17 -2637.718045 0.050224 BFGS: 59 19:05:19 -2637.730736 0.032497 BFGS: 60 19:05:22 -2637.736266 0.018270 BFGS: 61 19:05:24 -2637.738479 0.017555 BFGS: 62 19:05:27 -2637.739911 0.014785 BFGS: 63 19:05:29 -2637.739565 0.012179 BFGS: 64 19:05:32 -2637.739240 0.011598 BFGS: 65 19:05:35 -2637.739118 0.011533 BFGS: 66 19:05:37 -2637.739146 0.011907 BFGS: 67 19:05:40 -2637.739370 0.012228 BFGS: 68 19:05:43 -2637.739805 0.012507 BFGS: 69 19:05:45 -2637.740148 0.012548 BFGS: 70 19:05:48 -2637.740361 0.012593 BFGS: 71 19:05:50 -2637.740477 0.012757 BFGS: 72 19:05:52 -2637.740533 0.013019 BFGS: 73 19:05:54 -2637.740549 0.013284 BFGS: 74 19:05:56 -2637.740543 0.013508 BFGS: 75 19:05:57 -2637.740532 0.013645 BFGS: 76 19:05:59 -2637.740520 0.013744 BFGS: 77 19:06:00 -2637.740514 0.013781 BFGS: 78 19:06:03 -2637.740506 0.013828 BFGS: 79 19:06:04 -2637.740504 0.013836 BFGS: 80 19:06:06 -2637.740493 0.013878 BFGS: 81 19:06:08 -2637.740480 0.013923 BFGS: 82 19:06:10 -2637.740458 0.014000 BFGS: 83 19:06:11 -2637.740424 0.014107 BFGS: 84 19:06:13 -2637.740370 0.014255 BFGS: 85 19:06:15 -2637.740293 0.014424 BFGS: 86 19:06:17 -2637.740189 0.014513 BFGS: 87 19:06:19 -2637.740083 0.014196 BFGS: 88 19:06:20 -2637.740070 0.012678 BFGS: 89 19:06:22 -2637.740344 0.008864 BFGS: 90 19:06:24 -2637.740989 0.004407 BFGS: 91 19:06:26 -2637.741607 0.001660 BFGS: 92 19:06:28 -2637.741841 0.000280 BFGS: 93 19:06:29 -2637.741867 0.000049 BFGS: 94 19:06:32 -2637.741865 0.000002 BFGS: 95 19:06:34 -2637.741865 0.000000 BFGS: 96 19:06:36 -2637.741865 0.000000 BFGS: 97 19:06:38 -2637.741865 0.000000 BFGS: 98 19:06:40 -2637.741865 0.000000 BFGS: 99 19:06:43 -2637.741865 0.000000 BFGS: 100 19:06:44 -2637.741865 0.000000 BFGS: 101 19:06:46 -2637.741865 0.000000 BFGS: 102 19:06:47 -2637.741865 0.000000 BFGS: 103 19:06:49 -2637.741865 0.000000 BFGS: 104 19:06:50 -2637.741865 0.000000 BFGS: 105 19:06:52 -2637.741865 0.000000 BFGS: 106 19:06:53 -2637.741865 0.000000 BFGS: 107 19:06:55 -2637.741865 0.000000 BFGS: 108 19:06:57 -2637.741865 0.000000 BFGS: 109 19:06:59 -2637.741865 0.000000 BFGS: 110 19:07:03 -2637.741865 0.000000 Minimization converged after 110 steps. Maximum force component: 7.265804208972275e-09 eV/Angstrom Maximum stress component: 2.6926195112478863e-10 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 = [[0.95359937 0.95359937 0.95359937] [0.04640063 0.54640063 0.45359937] [0.54640063 0.45359937 0.04640063] ... [0.30725231 0.30725231 0.49593052] [0.30725231 0.99593052 0.80725231] [0.99593052 0.30725231 0.80725231]] cellpar = Cell([[19.876450590726147, 5.2118704450555076e-33, 1.1327570167386709e-31], [1.482706949159802e-32, 19.876450590726147, 7.335570090553962e-18], [-9.673243516963125e-32, 7.335570090554083e-18, 19.876450590726147]]) forces = [[ 4.78463774e-09 4.78463774e-09 4.78463774e-09] [-4.78463774e-09 -4.78463774e-09 4.78463774e-09] [-4.78463774e-09 4.78463774e-09 -4.78463774e-09] ... [ 2.45269133e-09 2.45269133e-09 7.26580421e-09] [ 2.45269133e-09 7.26580421e-09 2.45269133e-09] [ 7.26580421e-09 2.45269133e-09 2.45269133e-09]] stress = [-2.69261951e-10 -2.69261951e-10 -2.69261951e-10 -5.73525112e-26 2.66232765e-33 3.12077088e-49] energy per atom = -6.369046969659504 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0