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 23:47:16 -2635.701646 0.362803 BFGS: 1 23:47:18 -2635.803079 0.367136 BFGS: 2 23:47:21 -2635.834638 0.367039 BFGS: 3 23:47:23 -2635.893285 0.363704 BFGS: 4 23:47:28 -2635.967026 0.354141 BFGS: 5 23:47:36 -2635.990549 0.348150 BFGS: 6 23:47:42 -2636.020338 0.338482 BFGS: 7 23:47:49 -2636.058561 0.324653 BFGS: 8 23:48:02 -2636.098497 0.311862 BFGS: 9 23:48:14 -2636.139426 0.301331 BFGS: 10 23:48:31 -2636.180656 0.292788 BFGS: 11 23:48:43 -2636.221566 0.285646 BFGS: 12 23:48:51 -2636.261892 0.279474 BFGS: 13 23:49:02 -2636.301595 0.273953 BFGS: 14 23:49:13 -2636.340727 0.268874 BFGS: 15 23:49:22 -2636.379365 0.264093 BFGS: 16 23:49:25 -2636.417591 0.259506 BFGS: 17 23:49:28 -2636.455482 0.255037 BFGS: 18 23:49:41 -2636.493101 0.250634 BFGS: 19 23:49:44 -2636.530499 0.246254 BFGS: 20 23:49:47 -2636.567713 0.241865 BFGS: 21 23:49:53 -2636.604767 0.237445 BFGS: 22 23:50:01 -2636.641673 0.232972 BFGS: 23 23:50:10 -2636.678434 0.228431 BFGS: 24 23:50:13 -2636.715046 0.223810 BFGS: 25 23:50:26 -2636.751497 0.219096 BFGS: 26 23:50:37 -2636.787769 0.214280 BFGS: 27 23:50:52 -2636.823842 0.209352 BFGS: 28 23:50:54 -2636.859691 0.204305 BFGS: 29 23:50:58 -2636.895288 0.199132 BFGS: 30 23:51:01 -2636.930603 0.193825 BFGS: 31 23:51:03 -2636.965605 0.188380 BFGS: 32 23:51:06 -2637.000260 0.184249 BFGS: 33 23:51:10 -2637.034535 0.184201 BFGS: 34 23:51:16 -2637.068394 0.183681 BFGS: 35 23:51:24 -2637.101801 0.182700 BFGS: 36 23:51:29 -2637.134720 0.181266 BFGS: 37 23:51:31 -2637.167112 0.179383 BFGS: 38 23:51:34 -2637.198943 0.177052 BFGS: 39 23:51:37 -2637.230172 0.174280 BFGS: 40 23:51:40 -2637.260758 0.171060 BFGS: 41 23:51:47 -2637.290662 0.167390 BFGS: 42 23:51:54 -2637.319845 0.163261 BFGS: 43 23:51:58 -2637.348265 0.158665 BFGS: 44 23:52:01 -2637.375882 0.153587 BFGS: 45 23:52:11 -2637.402653 0.148013 BFGS: 46 23:52:19 -2637.435034 0.159549 BFGS: 47 23:52:22 -2637.462430 0.162669 BFGS: 48 23:52:24 -2637.489658 0.157584 BFGS: 49 23:52:29 -2637.516329 0.151866 BFGS: 50 23:52:38 -2637.542553 0.144688 BFGS: 51 23:52:41 -2637.568266 0.136236 BFGS: 52 23:52:43 -2637.593366 0.126442 BFGS: 53 23:52:45 -2637.617696 0.115330 BFGS: 54 23:52:48 -2637.641038 0.102871 BFGS: 55 23:52:57 -2637.663122 0.089091 BFGS: 56 23:53:00 -2637.683613 0.074017 BFGS: 57 23:53:03 -2637.702096 0.063389 BFGS: 58 23:53:05 -2637.718045 0.050224 BFGS: 59 23:53:08 -2637.730736 0.032497 BFGS: 60 23:53:09 -2637.736266 0.018270 BFGS: 61 23:53:10 -2637.738479 0.017555 BFGS: 62 23:53:14 -2637.739911 0.014785 BFGS: 63 23:53:23 -2637.739566 0.012179 BFGS: 64 23:53:27 -2637.739240 0.011597 BFGS: 65 23:53:31 -2637.739118 0.011533 BFGS: 66 23:53:42 -2637.739146 0.011907 BFGS: 67 23:53:49 -2637.739370 0.012228 BFGS: 68 23:53:52 -2637.739805 0.012507 BFGS: 69 23:53:55 -2637.740149 0.012548 BFGS: 70 23:53:58 -2637.740361 0.012593 BFGS: 71 23:54:00 -2637.740477 0.012757 BFGS: 72 23:54:02 -2637.740534 0.013019 BFGS: 73 23:54:05 -2637.740549 0.013285 BFGS: 74 23:54:09 -2637.740543 0.013508 BFGS: 75 23:54:11 -2637.740532 0.013645 BFGS: 76 23:54:13 -2637.740521 0.013743 BFGS: 77 23:54:15 -2637.740514 0.013782 BFGS: 78 23:54:17 -2637.740506 0.013828 BFGS: 79 23:54:20 -2637.740504 0.013836 BFGS: 80 23:54:23 -2637.740493 0.013875 BFGS: 81 23:54:24 -2637.740481 0.013918 BFGS: 82 23:54:26 -2637.740459 0.013991 BFGS: 83 23:54:29 -2637.740426 0.014092 BFGS: 84 23:54:36 -2637.740374 0.014232 BFGS: 85 23:54:41 -2637.740298 0.014391 BFGS: 86 23:54:45 -2637.740195 0.014476 BFGS: 87 23:54:54 -2637.740088 0.014178 BFGS: 88 23:55:02 -2637.740064 0.012739 BFGS: 89 23:55:06 -2637.740315 0.009062 BFGS: 90 23:55:09 -2637.740944 0.004562 BFGS: 91 23:55:11 -2637.741580 0.001809 BFGS: 92 23:55:13 -2637.741836 0.000298 BFGS: 93 23:55:16 -2637.741867 0.000057 BFGS: 94 23:55:19 -2637.741865 0.000003 BFGS: 95 23:55:22 -2637.741865 0.000001 BFGS: 96 23:55:24 -2637.741865 0.000000 BFGS: 97 23:55:28 -2637.741865 0.000000 BFGS: 98 23:55:31 -2637.741865 0.000000 BFGS: 99 23:55:33 -2637.741865 0.000000 BFGS: 100 23:55:35 -2637.741865 0.000000 Minimization converged after 100 steps. Maximum force component: 3.6405238357998576e-09 eV/Angstrom Maximum stress component: 6.098283647545732e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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([[19.87645059028833, 1.9257651312766292e-32, 1.983716404676588e-32], [1.4096287293636353e-32, 19.87645059028833, 1.067820032492353e-18], [-1.764843952841445e-32, 1.0678200324923613e-18, 19.87645059028833]]) forces = [[-1.88251727e-09 -1.88251727e-09 -1.88251727e-09] [ 1.88251727e-09 1.88251727e-09 -1.88251727e-09] [ 1.88251727e-09 -1.88251727e-09 1.88251727e-09] ... [-5.32408268e-10 -5.32408268e-10 1.44294216e-09] [-5.32408268e-10 1.44294216e-09 -5.32408268e-10] [ 1.44294216e-09 -5.32408268e-10 -5.32408268e-10]] stress = [6.09828365e-11 6.09828365e-11 6.09828365e-11 3.35114034e-27 8.51944849e-32 2.52115153e-48] energy per atom = -6.369046969754389 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0