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 17:44:53 -133.991511 2.6675 BFGS: 1 17:44:53 -135.108355 2.2944 BFGS: 2 17:44:53 -136.477733 1.9610 BFGS: 3 17:44:53 -137.713881 2.0251 BFGS: 4 17:44:53 -138.659154 1.8389 BFGS: 5 17:44:53 -139.229602 1.7868 BFGS: 6 17:44:53 -139.519007 2.5288 BFGS: 7 17:44:53 -139.959025 2.6833 BFGS: 8 17:44:53 -139.901716 4.8624 BFGS: 9 17:44:53 -140.221185 1.5948 BFGS: 10 17:44:53 -140.317824 1.3487 BFGS: 11 17:44:53 -140.493920 0.5666 BFGS: 12 17:44:54 -140.545121 0.6187 BFGS: 13 17:44:54 -140.580113 0.7776 BFGS: 14 17:44:54 -140.608804 0.4725 BFGS: 15 17:44:54 -140.625887 0.4827 BFGS: 16 17:44:54 -140.636467 0.3661 BFGS: 17 17:44:54 -140.647335 0.4690 BFGS: 18 17:44:54 -140.663574 0.5361 BFGS: 19 17:44:54 -140.680189 0.6116 BFGS: 20 17:44:54 -140.697855 0.6622 BFGS: 21 17:44:54 -140.716429 0.6998 BFGS: 22 17:44:54 -140.738055 0.7475 BFGS: 23 17:44:54 -140.764020 0.7835 BFGS: 24 17:44:54 -140.794625 0.8048 BFGS: 25 17:44:54 -140.829289 0.8077 BFGS: 26 17:44:54 -140.866113 0.7887 BFGS: 27 17:44:54 -140.899292 0.7233 BFGS: 28 17:44:54 -140.939601 0.8231 BFGS: 29 17:44:54 -140.972542 0.7554 BFGS: 30 17:44:54 -141.004358 0.7135 BFGS: 31 17:44:54 -141.032790 0.6472 BFGS: 32 17:44:54 -141.058075 0.4910 BFGS: 33 17:44:54 -141.079020 0.3542 BFGS: 34 17:44:54 -141.091169 0.2446 BFGS: 35 17:44:54 -141.099737 0.3050 BFGS: 36 17:44:54 -141.104702 0.3989 BFGS: 37 17:44:54 -141.107916 0.1787 BFGS: 38 17:44:54 -141.112841 0.2661 BFGS: 39 17:44:54 -141.120103 0.4539 BFGS: 40 17:44:55 -141.129028 0.6565 BFGS: 41 17:44:55 -141.138582 0.7852 BFGS: 42 17:44:55 -141.149147 0.8736 BFGS: 43 17:44:55 -141.160673 0.9325 BFGS: 44 17:44:55 -141.173063 0.9635 BFGS: 45 17:44:55 -141.186168 0.9651 BFGS: 46 17:44:55 -141.199745 0.9345 BFGS: 47 17:44:55 -141.205162 0.8683 BFGS: 48 17:44:55 -141.218480 0.7453 BFGS: 49 17:44:55 -141.229867 0.5998 BFGS: 50 17:44:55 -141.239027 0.4279 BFGS: 51 17:44:55 -141.245718 0.3573 BFGS: 52 17:44:55 -141.248798 0.3536 BFGS: 53 17:44:55 -141.251821 0.3237 BFGS: 54 17:44:55 -141.258711 0.2234 BFGS: 55 17:44:55 -141.264851 0.1780 BFGS: 56 17:44:55 -141.268560 0.1810 BFGS: 57 17:44:55 -141.270896 0.2127 BFGS: 58 17:44:55 -141.262658 0.3138 BFGS: 59 17:44:55 -141.274903 0.2462 BFGS: 60 17:44:55 -141.276339 0.2419 BFGS: 61 17:44:55 -141.282811 0.2055 BFGS: 62 17:44:55 -141.287784 0.1526 BFGS: 63 17:44:55 -141.290892 0.0819 BFGS: 64 17:44:55 -141.291587 0.0294 BFGS: 65 17:44:55 -141.291646 0.0234 BFGS: 66 17:44:55 -141.291684 0.0194 BFGS: 67 17:44:55 -141.291700 0.0171 BFGS: 68 17:44:55 -141.291746 0.0255 BFGS: 69 17:44:55 -141.291789 0.0325 BFGS: 70 17:44:55 -141.291819 0.0290 BFGS: 71 17:44:55 -141.291812 0.0156 BFGS: 72 17:44:55 -141.291805 0.0042 BFGS: 73 17:44:56 -141.291807 0.0004 BFGS: 74 17:44:56 -141.291809 0.0001 BFGS: 75 17:44:56 -141.291809 0.0001 BFGS: 76 17:44:56 -141.291809 0.0000 BFGS: 77 17:44:56 -141.291809 0.0000 BFGS: 78 17:44:56 -141.291809 0.0000 BFGS: 79 17:44:56 -141.291809 0.0000 BFGS: 80 17:44:56 -141.291809 0.0000 BFGS: 81 17:44:56 -141.291809 0.0000 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