element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_50_eghi_m Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7447', '1.1243725', '0.44383455', '0.95000391', '0.10563518', '0.38556621', '0.076023197', '0.14213563', '0.84560683'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.70000391 0. 0. ] [0.85563518 0. 0.5 ] [0. 0.13556621 0. ] [0.8260232 0.89213563 0.84560683]] spacegroup = 50 cell = [[8.7447, 0, 0], [0, 9.8323, 0], [0, 0, 3.8812]] ========================================= Step Time Energy fmax BFGS: 0 16:01:46 -133.991511 2.667504 BFGS: 1 16:01:47 -135.108355 2.294401 BFGS: 2 16:01:47 -136.477733 1.961038 BFGS: 3 16:01:47 -137.713881 2.025136 BFGS: 4 16:01:47 -138.659154 1.838877 BFGS: 5 16:01:47 -139.229602 1.786785 BFGS: 6 16:01:47 -139.519007 2.528773 BFGS: 7 16:01:48 -139.959025 2.683342 BFGS: 8 16:01:48 -139.901716 4.862418 BFGS: 9 16:01:49 -140.221185 1.594775 BFGS: 10 16:01:49 -140.317824 1.348743 BFGS: 11 16:01:49 -140.493920 0.566607 BFGS: 12 16:01:50 -140.545121 0.618683 BFGS: 13 16:01:50 -140.580113 0.777552 BFGS: 14 16:01:50 -140.608804 0.472464 BFGS: 15 16:01:51 -140.625887 0.482698 BFGS: 16 16:01:51 -140.636467 0.366147 BFGS: 17 16:01:51 -140.647335 0.469001 BFGS: 18 16:01:51 -140.663574 0.536149 BFGS: 19 16:01:52 -140.680189 0.611601 BFGS: 20 16:01:52 -140.697855 0.662241 BFGS: 21 16:01:52 -140.716429 0.699764 BFGS: 22 16:01:53 -140.738055 0.747525 BFGS: 23 16:01:53 -140.764020 0.783522 BFGS: 24 16:01:53 -140.794625 0.804811 BFGS: 25 16:01:53 -140.829289 0.807743 BFGS: 26 16:01:53 -140.866113 0.788659 BFGS: 27 16:01:53 -140.899292 0.723288 BFGS: 28 16:01:53 -140.939601 0.823104 BFGS: 29 16:01:53 -140.972542 0.755354 BFGS: 30 16:01:54 -141.004358 0.713515 BFGS: 31 16:01:54 -141.032790 0.647177 BFGS: 32 16:01:54 -141.058075 0.490997 BFGS: 33 16:01:54 -141.079020 0.354191 BFGS: 34 16:01:54 -141.091169 0.244646 BFGS: 35 16:01:55 -141.099737 0.305024 BFGS: 36 16:01:55 -141.104702 0.398871 BFGS: 37 16:01:55 -141.107916 0.178681 BFGS: 38 16:01:55 -141.112841 0.266131 BFGS: 39 16:01:55 -141.120103 0.453940 BFGS: 40 16:01:55 -141.129028 0.656468 BFGS: 41 16:01:55 -141.138582 0.785194 BFGS: 42 16:01:55 -141.149147 0.873625 BFGS: 43 16:01:55 -141.160673 0.932460 BFGS: 44 16:01:55 -141.173063 0.963451 BFGS: 45 16:01:55 -141.186168 0.965136 BFGS: 46 16:01:55 -141.199745 0.934470 BFGS: 47 16:01:55 -141.205162 0.868258 BFGS: 48 16:01:55 -141.218480 0.745300 BFGS: 49 16:01:56 -141.229867 0.599808 BFGS: 50 16:01:56 -141.239027 0.427942 BFGS: 51 16:01:56 -141.245718 0.357336 BFGS: 52 16:01:56 -141.248798 0.353627 BFGS: 53 16:01:56 -141.251821 0.323678 BFGS: 54 16:01:56 -141.258711 0.223384 BFGS: 55 16:01:56 -141.264851 0.178046 BFGS: 56 16:01:56 -141.268560 0.180965 BFGS: 57 16:01:56 -141.270896 0.212681 BFGS: 58 16:01:56 -141.262658 0.313795 BFGS: 59 16:01:56 -141.274903 0.246248 BFGS: 60 16:01:56 -141.276339 0.241870 BFGS: 61 16:01:56 -141.282811 0.205453 BFGS: 62 16:01:56 -141.287784 0.152567 BFGS: 63 16:01:56 -141.290892 0.081880 BFGS: 64 16:01:56 -141.291587 0.029380 BFGS: 65 16:01:56 -141.291646 0.023386 BFGS: 66 16:01:56 -141.291684 0.019360 BFGS: 67 16:01:57 -141.291700 0.017110 BFGS: 68 16:01:57 -141.291746 0.025520 BFGS: 69 16:01:57 -141.291789 0.032523 BFGS: 70 16:01:57 -141.291819 0.029002 BFGS: 71 16:01:57 -141.291812 0.015645 BFGS: 72 16:01:57 -141.291805 0.004166 BFGS: 73 16:01:57 -141.291807 0.000351 BFGS: 74 16:01:57 -141.291809 0.000130 BFGS: 75 16:01:57 -141.291809 0.000070 BFGS: 76 16:01:57 -141.291809 0.000014 BFGS: 77 16:01:57 -141.291809 0.000005 BFGS: 78 16:01:57 -141.291809 0.000000 BFGS: 79 16:01:57 -141.291809 0.000000 BFGS: 80 16:01:57 -141.291809 0.000000 BFGS: 81 16:01:57 -141.291809 0.000000 Minimization converged after 81 steps. Maximum force component: 3.327482924821611e-09 eV/Angstrom Maximum stress component: 1.4532870752679655e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 4.84194230e-34] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.45010981e-01 0.00000000e+00 7.37046893e-35] [2.54989019e-01 2.92698553e-35 6.92499334e-36] [7.54989019e-01 5.00000000e-01 0.00000000e+00] [2.45010981e-01 5.00000000e-01 9.35468650e-36] [8.35081932e-01 0.00000000e+00 5.00000000e-01] [1.64918068e-01 4.11422951e-36 5.00000000e-01] [6.64918068e-01 5.00000000e-01 5.00000000e-01] [3.35081932e-01 5.00000000e-01 5.00000000e-01] [1.06000404e-35 1.65813672e-01 0.00000000e+00] [0.00000000e+00 8.34186328e-01 0.00000000e+00] [5.00000000e-01 3.34186328e-01 2.18039967e-35] [5.00000000e-01 6.65813672e-01 4.34504497e-35] [8.37677273e-01 8.72709902e-01 7.87019351e-01] [1.62322727e-01 1.27290098e-01 7.87019351e-01] [1.62322727e-01 8.72709902e-01 2.12980649e-01] [8.37677273e-01 1.27290098e-01 2.12980649e-01] [6.62322727e-01 6.27290098e-01 2.12980649e-01] [3.37677273e-01 3.72709902e-01 2.12980649e-01] [3.37677273e-01 6.27290098e-01 7.87019351e-01] [6.62322727e-01 3.72709902e-01 7.87019351e-01]] cellpar = Cell([8.228288949064508, 9.704951927555573, 4.037749121454854]) forces = [[ 5.36420029e-22 8.64989856e-22 6.18344366e-21] [-8.71203980e-22 0.00000000e+00 -6.84021308e-21] [ 7.09980197e-22 -7.80698501e-22 -1.93821345e-21] [-1.03455473e-21 -1.28443969e-22 6.84021308e-21] [ 3.04909988e-09 0.00000000e+00 -7.96305607e-31] [-3.04909988e-09 4.59351430e-29 1.27408897e-29] [-3.04909988e-09 0.00000000e+00 -6.37044485e-30] [ 3.04909988e-09 -6.12468573e-29 -6.37044485e-30] [-9.34144128e-10 0.00000000e+00 7.96305607e-31] [ 9.34144128e-10 0.00000000e+00 0.00000000e+00] [ 9.34144128e-10 0.00000000e+00 -3.18522243e-30] [-9.34144128e-10 0.00000000e+00 0.00000000e+00] [ 5.67899079e-23 -8.18230234e-11 -2.08746737e-25] [ 0.00000000e+00 8.18230234e-11 0.00000000e+00] [ 1.31446304e-22 8.18230234e-11 3.19643441e-25] [ 0.00000000e+00 -8.18230234e-11 0.00000000e+00] [-2.35531382e-10 3.32748292e-09 1.16213293e-09] [ 2.35531382e-10 -3.32748292e-09 1.16213293e-09] [ 2.35531382e-10 3.32748292e-09 -1.16213293e-09] [-2.35531382e-10 -3.32748292e-09 -1.16213293e-09] [ 2.35531382e-10 -3.32748292e-09 -1.16213293e-09] [-2.35531382e-10 3.32748292e-09 -1.16213293e-09] [-2.35531382e-10 -3.32748292e-09 1.16213293e-09] [ 2.35531382e-10 3.32748292e-09 1.16213293e-09]] stress = [4.94129859e-11 1.31216471e-10 1.45328708e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -5.791152091591539 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0