element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB3C_tI40_139_abc_hn_f Parameter names: ['a', 'c/a', 'x5', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2241', '0.99727302', '0.23876833', '0.74978899', '0.73864739'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0. 0.5 0. ] [0.23876833 0.23876833 0. ] [0. 0.74978899 0.73864739] [0.25 0.25 0.25 ]] spacegroup = 139 cell = [[7.2241, 0, 0], [0, 7.2241, 0], [0, 0, 7.2044]] ========================================= Step Time Energy fmax BFGS: 0 10:50:37 -195.088260 6.6326 BFGS: 1 10:50:38 -196.222227 6.5449 BFGS: 2 10:50:38 -197.370821 6.4592 BFGS: 3 10:50:38 -198.524884 6.3755 BFGS: 4 10:50:38 -199.730989 6.3036 BFGS: 5 10:50:38 -201.070026 6.2416 BFGS: 6 10:50:38 -202.610919 6.1897 BFGS: 7 10:50:39 -204.232918 6.1390 BFGS: 8 10:50:39 -205.972445 6.1062 BFGS: 9 10:50:39 -207.806539 6.0641 BFGS: 10 10:50:39 -209.795792 6.0250 BFGS: 11 10:50:39 -211.941678 5.9802 BFGS: 12 10:50:39 -214.260621 5.9393 BFGS: 13 10:50:39 -216.766699 5.9037 BFGS: 14 10:50:39 -219.486701 5.8752 BFGS: 15 10:50:39 -222.442312 5.8556 BFGS: 16 10:50:40 -225.638198 5.8471 BFGS: 17 10:50:40 -229.051339 5.8538 BFGS: 18 10:50:40 -232.578455 5.8760 BFGS: 19 10:50:40 -235.986257 5.9105 BFGS: 20 10:50:40 -238.824721 5.9414 BFGS: 21 10:50:40 -241.159025 5.9628 BFGS: 22 10:50:40 -243.263431 6.0017 BFGS: 23 10:50:40 -245.327689 6.3902 BFGS: 24 10:50:40 -248.341661 8.9876 BFGS: 25 10:50:40 -249.842910 2.9355 BFGS: 26 10:50:40 -250.285079 2.7381 BFGS: 27 10:50:40 -250.715705 2.6263 BFGS: 28 10:50:40 -251.131866 2.5010 BFGS: 29 10:50:41 -251.535592 2.3960 BFGS: 30 10:50:41 -251.926219 2.2934 BFGS: 31 10:50:41 -252.303820 2.1924 BFGS: 32 10:50:41 -252.670892 2.0999 BFGS: 33 10:50:41 -253.026269 2.0081 BFGS: 34 10:50:41 -253.369237 1.9194 BFGS: 35 10:50:41 -253.698641 1.8226 BFGS: 36 10:50:41 -254.014928 1.7432 BFGS: 37 10:50:41 -254.318185 1.6854 BFGS: 38 10:50:41 -254.608429 1.6273 BFGS: 39 10:50:42 -254.885643 1.5690 BFGS: 40 10:50:42 -255.149784 1.5107 BFGS: 41 10:50:42 -255.400775 1.4524 BFGS: 42 10:50:42 -255.635836 1.3792 BFGS: 43 10:50:42 -255.855074 1.2649 BFGS: 44 10:50:42 -256.059611 1.1897 BFGS: 45 10:50:42 -256.250300 1.1297 BFGS: 46 10:50:42 -256.427281 1.0749 BFGS: 47 10:50:42 -256.590468 1.0211 BFGS: 48 10:50:42 -256.739713 0.9662 BFGS: 49 10:50:42 -256.874879 0.9090 BFGS: 50 10:50:42 -256.995871 0.8486 BFGS: 51 10:50:42 -257.102660 0.7845 BFGS: 52 10:50:43 -257.195292 0.7158 BFGS: 53 10:50:43 -257.273883 0.6419 BFGS: 54 10:50:43 -257.338613 0.5620 BFGS: 55 10:50:43 -257.389704 0.4746 BFGS: 56 10:50:43 -257.427402 0.3778 BFGS: 57 10:50:43 -257.451940 0.2671 BFGS: 58 10:50:43 -257.463495 0.1351 BFGS: 59 10:50:43 -257.465678 0.1034 BFGS: 60 10:50:43 -257.467464 0.0517 BFGS: 61 10:50:43 -257.468665 0.0563 BFGS: 62 10:50:43 -257.469338 0.0553 BFGS: 63 10:50:43 -257.469790 0.0379 BFGS: 64 10:50:43 -257.470085 0.0603 BFGS: 65 10:50:43 -257.470291 0.0843 BFGS: 66 10:50:43 -257.470515 0.1027 BFGS: 67 10:50:44 -257.470908 0.1107 BFGS: 68 10:50:44 -257.471598 0.0957 BFGS: 69 10:50:44 -257.472547 0.0502 BFGS: 70 10:50:44 -257.473514 0.0612 BFGS: 71 10:50:44 -257.474464 0.0855 BFGS: 72 10:50:44 -257.475670 0.1021 BFGS: 73 10:50:44 -257.476763 0.0829 BFGS: 74 10:50:44 -257.477088 0.0346 BFGS: 75 10:50:44 -257.477018 0.0061 BFGS: 76 10:50:44 -257.476982 0.0005 BFGS: 77 10:50:44 -257.476981 0.0001 BFGS: 78 10:50:44 -257.476982 0.0000 BFGS: 79 10:50:44 -257.476982 0.0000 BFGS: 80 10:50:44 -257.476982 0.0000 BFGS: 81 10:50:45 -257.476982 0.0000 BFGS: 82 10:50:45 -257.476982 0.0000 BFGS: 83 10:50:45 -257.476982 0.0000 Minimization converged after 83 steps. Maximum force component: 1.2353467014013147e-09 eV/Angstrom Maximum stress component: 2.339720740274995e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', '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'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 2.18280782e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.82375990e-33] [0.00000000e+00 5.00000000e-01 2.02639989e-33] [5.00000000e-01 1.72116726e-52 0.00000000e+00] [5.00000000e-01 2.18280782e-33 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [1.93505414e-01 1.93505414e-01 3.24223983e-33] [8.06494586e-01 8.06494586e-01 6.07919968e-33] [8.06494586e-01 1.93505414e-01 8.10559958e-34] [1.93505414e-01 8.06494586e-01 3.24223983e-33] [6.93505414e-01 6.93505414e-01 5.00000000e-01] [3.06494586e-01 3.06494586e-01 5.00000000e-01] [3.06494586e-01 6.93505414e-01 5.00000000e-01] [6.93505414e-01 3.06494586e-01 5.00000000e-01] [0.00000000e+00 7.32641780e-01 6.94696330e-01] [0.00000000e+00 2.67358220e-01 6.94696330e-01] [2.67358220e-01 2.38124489e-33 6.94696330e-01] [7.32641780e-01 3.96874149e-33 6.94696330e-01] [2.26468611e-33 7.32641780e-01 3.05303670e-01] [4.16315651e-33 2.67358220e-01 3.05303670e-01] [7.32641780e-01 1.19062245e-33 3.05303670e-01] [2.67358220e-01 0.00000000e+00 3.05303670e-01] [5.00000000e-01 2.32641780e-01 1.94696330e-01] [5.00000000e-01 7.67358220e-01 1.94696330e-01] [7.67358220e-01 5.00000000e-01 1.94696330e-01] [2.32641780e-01 5.00000000e-01 1.94696330e-01] [5.00000000e-01 2.32641780e-01 8.05303670e-01] [5.00000000e-01 7.67358220e-01 8.05303670e-01] [2.32641780e-01 5.00000000e-01 8.05303670e-01] [7.67358220e-01 5.00000000e-01 8.05303670e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01]] cellpar = Cell([[7.7643956401528635, -7.1514609113429e-36, 5.875217610470653e-33], [-5.1270220768951975e-36, 7.764395640152863, -2.2095257827179683e-17], [-2.480365452689171e-33, -2.2501560811496888e-17, 7.603355883174415]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.52479515e-11 -3.52479515e-11 1.23841896e-26] [ 3.52479515e-11 3.52479515e-11 -1.23841896e-26] [ 3.52479515e-11 -3.52479515e-11 1.05563021e-26] [-3.52479515e-11 3.52479515e-11 -1.05608005e-26] [-3.52479515e-11 -3.52479515e-11 1.54551606e-26] [ 3.52479515e-11 3.52479515e-11 -1.54551606e-26] [ 3.52479515e-11 -3.52479515e-11 3.05131681e-27] [-3.52479515e-11 3.52479515e-11 -3.05131681e-27] [ 3.03801397e-26 1.23534670e-09 5.39598491e-10] [ 5.01762308e-26 -1.23534670e-09 5.39598491e-10] [-1.23534670e-09 -2.66850166e-26 5.39598491e-10] [ 1.23534670e-09 3.39619498e-26 5.39598491e-10] [-5.01762308e-26 1.23534670e-09 -5.39598491e-10] [-3.03801397e-26 -1.23534670e-09 -5.39598491e-10] [ 1.23534670e-09 -1.72191853e-26 -5.39598491e-10] [-1.23534670e-09 -3.39650124e-26 -5.39598491e-10] [-3.79874247e-26 1.23534670e-09 5.39598491e-10] [ 2.50881154e-26 -1.23534670e-09 5.39598491e-10] [-1.23534670e-09 1.53911321e-27 5.39598491e-10] [ 1.23534670e-09 2.20334575e-26 5.39598491e-10] [-2.50881154e-26 1.23534670e-09 -5.39598491e-10] [ 3.79721122e-26 -1.23534670e-09 -5.39598491e-10] [ 1.23534670e-09 7.37252330e-26 -5.39598491e-10] [-1.23534670e-09 -2.20212074e-26 -5.39598491e-10] [ 9.40804327e-27 -9.40804327e-27 -1.22838839e-26] [-2.50881154e-26 1.09760505e-26 -3.12347125e-44] [ 3.13601442e-26 -9.40804327e-27 2.67726107e-44] [-1.80320829e-26 -2.66561226e-26 1.07483984e-26] [ 3.92001803e-27 3.92001803e-26 -1.10363020e-26] [ 6.27202885e-27 -2.19521010e-26 -3.07097098e-27] [ 3.92001803e-28 1.41120649e-26 3.07097098e-27] [ 6.27202885e-27 -2.35201082e-27 4.99032785e-27]] stress = [ 2.33972074e-10 2.33972074e-10 2.42752190e-11 -4.03991929e-26 6.87323606e-44 -1.72777462e-59] energy per atom = -6.335494228842743 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0