element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_162_2ijk_l Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.7334', '0.37841546', '0.18506348', '0.41899331', '0.2528736', '0.3778118', '0.65251892', '0.31148063', '0.46102213', '0.21748308'] 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 = [[0.18506348 0.81493652 0. ] [0.41899331 0.58100669 0. ] [0.2528736 0.7471264 0.5 ] [0.6221882 0. 0.34748108] [0.53897787 0.8504585 0.21748308]] spacegroup = 162 cell = [[11.7334, 0, 0], [-5.8667, 10.161422472764, 0], [0, 0, 4.4401]] ========================================= Step Time Energy fmax BFGS: 0 17:31:04 -222.925031 3.740992 BFGS: 1 17:31:05 -221.653583 35.294630 BFGS: 2 17:31:06 -224.041241 3.187729 BFGS: 3 17:31:07 -224.487721 3.133132 BFGS: 4 17:31:08 -225.427696 2.626199 BFGS: 5 17:31:08 -226.019959 2.289811 BFGS: 6 17:31:08 -226.520192 0.768847 BFGS: 7 17:31:09 -226.537673 7.949937 BFGS: 8 17:31:11 -226.708440 0.592204 BFGS: 9 17:31:11 -226.737639 0.513829 BFGS: 10 17:31:12 -226.797311 0.339873 BFGS: 11 17:31:13 -226.831185 0.525892 BFGS: 12 17:31:13 -226.857914 0.488929 BFGS: 13 17:31:13 -226.916362 0.588292 BFGS: 14 17:31:14 -226.970011 0.605702 BFGS: 15 17:31:14 -227.003345 0.391657 BFGS: 16 17:31:15 -227.012346 0.264099 BFGS: 17 17:31:15 -227.034030 0.303303 BFGS: 18 17:31:16 -227.055873 0.596296 BFGS: 19 17:31:16 -227.075965 0.893022 BFGS: 20 17:31:16 -227.098710 0.995235 BFGS: 21 17:31:17 -227.120814 0.935882 BFGS: 22 17:31:17 -227.142202 0.800309 BFGS: 23 17:31:17 -227.163141 0.644749 BFGS: 24 17:31:18 -227.183788 0.494620 BFGS: 25 17:31:18 -227.204080 0.401829 BFGS: 26 17:31:18 -227.223701 0.378273 BFGS: 27 17:31:19 -227.241695 0.353342 BFGS: 28 17:31:19 -227.257148 0.327074 BFGS: 29 17:31:19 -227.269487 0.298994 BFGS: 30 17:31:19 -227.278369 0.268322 BFGS: 31 17:31:19 -227.284036 0.236651 BFGS: 32 17:31:19 -227.288226 0.216609 BFGS: 33 17:31:19 -227.299170 0.186657 BFGS: 34 17:31:20 -227.311015 0.226788 BFGS: 35 17:31:20 -227.323058 0.242086 BFGS: 36 17:31:20 -227.334671 0.241801 BFGS: 37 17:31:20 -227.345556 0.232549 BFGS: 38 17:31:20 -227.355613 0.218164 BFGS: 39 17:31:20 -227.364827 0.238699 BFGS: 40 17:31:20 -227.373196 0.266092 BFGS: 41 17:31:21 -227.380622 0.277825 BFGS: 42 17:31:21 -227.387247 0.273571 BFGS: 43 17:31:21 -227.392912 0.254788 BFGS: 44 17:31:22 -227.397565 0.223223 BFGS: 45 17:31:22 -227.401147 0.180450 BFGS: 46 17:31:22 -227.403594 0.127367 BFGS: 47 17:31:22 -227.404834 0.063219 BFGS: 48 17:31:23 -227.404958 0.022479 BFGS: 49 17:31:23 -227.404938 0.012277 BFGS: 50 17:31:24 -227.404834 0.013129 BFGS: 51 17:31:24 -227.404813 0.013660 BFGS: 52 17:31:24 -227.404796 0.008799 BFGS: 53 17:31:24 -227.404799 0.003619 BFGS: 54 17:31:25 -227.404807 0.000826 BFGS: 55 17:31:25 -227.404810 0.000563 BFGS: 56 17:31:25 -227.404813 0.000636 BFGS: 57 17:31:25 -227.404813 0.000510 BFGS: 58 17:31:25 -227.404813 0.000264 BFGS: 59 17:31:26 -227.404813 0.000105 BFGS: 60 17:31:26 -227.404813 0.000021 BFGS: 61 17:31:26 -227.404813 0.000001 BFGS: 62 17:31:26 -227.404813 0.000001 BFGS: 63 17:31:27 -227.404813 0.000000 BFGS: 64 17:31:27 -227.404813 0.000000 BFGS: 65 17:31:27 -227.404813 0.000000 BFGS: 66 17:31:27 -227.404813 0.000000 Minimization converged after 66 steps. Maximum force component: 4.230488521841274e-09 eV/Angstrom Maximum stress component: 3.3187017689591384e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.96730531e-01 8.03269469e-01 0.00000000e+00] [1.96730531e-01 3.93461062e-01 3.34575178e-33] [6.06538938e-01 8.03269469e-01 0.00000000e+00] [8.03269469e-01 1.96730531e-01 1.21924036e-33] [8.03269469e-01 6.06538938e-01 2.39710335e-33] [3.93461062e-01 1.96730531e-01 2.21614661e-33] [4.30408375e-01 5.69591625e-01 0.00000000e+00] [4.30408375e-01 8.60816750e-01 2.54790386e-33] [1.39183250e-01 5.69591625e-01 9.17695380e-34] [5.69591625e-01 4.30408375e-01 1.92677029e-33] [5.69591625e-01 1.39183250e-01 0.00000000e+00] [8.60816750e-01 4.30408375e-01 5.34022062e-34] [2.54505790e-01 7.45494210e-01 5.00000000e-01] [2.54505790e-01 5.09011581e-01 5.00000000e-01] [4.90988419e-01 7.45494210e-01 5.00000000e-01] [7.45494210e-01 2.54505790e-01 5.00000000e-01] [7.45494210e-01 4.90988419e-01 5.00000000e-01] [5.09011581e-01 2.54505790e-01 5.00000000e-01] [6.31755593e-01 2.27316624e-33 3.57727257e-01] [1.00000000e+00 6.31755593e-01 3.57727257e-01] [3.68244407e-01 3.68244407e-01 3.57727257e-01] [1.00000000e+00 3.68244407e-01 6.42272743e-01] [3.68244407e-01 0.00000000e+00 6.42272743e-01] [6.31755593e-01 6.31755593e-01 6.42272743e-01] [5.35930584e-01 8.56079021e-01 2.33114100e-01] [1.43920979e-01 6.79851563e-01 2.33114100e-01] [3.20148437e-01 4.64069416e-01 2.33114100e-01] [1.43920979e-01 4.64069416e-01 7.66885900e-01] [3.20148437e-01 8.56079021e-01 7.66885900e-01] [5.35930584e-01 6.79851563e-01 7.66885900e-01] [4.64069416e-01 1.43920979e-01 7.66885900e-01] [8.56079021e-01 3.20148437e-01 7.66885900e-01] [6.79851563e-01 5.35930584e-01 7.66885900e-01] [8.56079021e-01 5.35930584e-01 2.33114100e-01] [6.79851563e-01 1.43920979e-01 2.33114100e-01] [4.64069416e-01 3.20148437e-01 2.33114100e-01]] cellpar = Cell([[12.131215565027722, -6.558965845373378e-18, 8.84656584289986e-37], [-6.065607782513861, 10.505940858099196, -7.479209835244747e-37], [-2.1473921651021297e-35, -6.114663098547628e-37, 4.2561455545297155]]) forces = [[-3.16288685e-10 1.82609357e-10 -2.83767008e-47] [ 4.25495577e-27 -3.65218715e-10 1.06233389e-47] [ 3.16288685e-10 1.82609357e-10 1.77533619e-47] [ 3.16288685e-10 -1.82609357e-10 2.83767008e-47] [-4.25495577e-27 3.65218715e-10 -1.06233389e-47] [-3.16288685e-10 -1.82609357e-10 4.47667578e-30] [ 4.24503158e-10 -2.45087013e-10 -1.67875342e-30] [ 1.06132037e-25 4.90174025e-10 -8.95335156e-30] [-4.24503158e-10 -2.45087013e-10 -4.47667578e-30] [-4.24503158e-10 2.45087013e-10 1.11916894e-30] [-6.69339657e-26 -4.90174025e-10 1.42579900e-47] [ 4.24503158e-10 2.45087013e-10 4.47667578e-30] [ 8.32501630e-10 -4.80645040e-10 -2.23833789e-30] [-1.18476519e-25 9.61290080e-10 4.61657190e-30] [-8.32501630e-10 -4.80645040e-10 4.47667578e-30] [-8.32501630e-10 4.80645040e-10 8.95335156e-30] [ 2.21874095e-25 -9.61290080e-10 -6.71501367e-30] [ 8.32501630e-10 4.80645040e-10 -4.47667578e-30] [-3.14229735e-10 1.69894112e-28 -3.91389020e-10] [ 1.57114867e-10 -2.72130933e-10 -3.91389020e-10] [ 1.57114867e-10 2.72130933e-10 -3.91389020e-10] [-1.57114867e-10 2.72130933e-10 3.91389020e-10] [ 3.14229735e-10 -1.69894112e-28 3.91389020e-10] [-1.57114867e-10 -2.72130933e-10 3.91389020e-10] [-5.18555215e-10 1.59094122e-09 -4.23048852e-09] [-1.11851791e-09 -1.24455260e-09 -4.23048852e-09] [ 1.63707312e-09 -3.46388622e-10 -4.23048852e-09] [-1.63707312e-09 -3.46388622e-10 4.23048852e-09] [ 5.18555215e-10 1.59094122e-09 4.23048852e-09] [ 1.11851791e-09 -1.24455260e-09 4.23048852e-09] [ 5.18555215e-10 -1.59094122e-09 4.23048852e-09] [ 1.11851791e-09 1.24455260e-09 4.23048852e-09] [-1.63707312e-09 3.46388622e-10 4.23048852e-09] [ 1.63707312e-09 3.46388622e-10 -4.23048852e-09] [-5.18555215e-10 -1.59094122e-09 -4.23048852e-09] [-1.11851791e-09 1.24455260e-09 -4.23048852e-09]] stress = [3.31870177e-11 3.31870177e-11 2.03951642e-11 1.05852291e-31 2.03712828e-32 4.60734244e-27] energy per atom = -6.22079374016611 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0