element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI36_217_g_d Parameter names: ['a', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.9828', '0.14770987', '0.51621582'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.14770987 0.14770987 0.51621582] [0.25 0.5 0. ]] spacegroup = 217 cell = [[8.9828, 0, 0], [0, 8.9828, 0], [0, 0, 8.9828]] ========================================= Step Time Energy fmax BFGS: 0 17:21:08 -234.115111 0.337555 BFGS: 1 17:21:08 -234.126163 0.313932 BFGS: 2 17:21:09 -234.175717 0.138026 BFGS: 3 17:21:09 -234.183034 0.131535 BFGS: 4 17:21:09 -234.225309 0.180682 BFGS: 5 17:21:10 -234.270155 0.208907 BFGS: 6 17:21:10 -234.317915 0.227062 BFGS: 7 17:21:10 -234.370993 0.236075 BFGS: 8 17:21:10 -234.430411 0.237022 BFGS: 9 17:21:11 -234.495785 0.231533 BFGS: 10 17:21:11 -234.565975 0.221188 BFGS: 11 17:21:12 -234.639541 0.207303 BFGS: 12 17:21:12 -234.714979 0.190948 BFGS: 13 17:21:13 -234.790823 0.173128 BFGS: 14 17:21:13 -234.865588 0.155458 BFGS: 15 17:21:14 -234.939653 0.142013 BFGS: 16 17:21:14 -235.010330 0.170811 BFGS: 17 17:21:14 -235.076339 0.241573 BFGS: 18 17:21:15 -235.122879 0.324733 BFGS: 19 17:21:15 -235.170862 0.324818 BFGS: 20 17:21:15 -235.230575 0.347464 BFGS: 21 17:21:16 -235.286381 0.371577 BFGS: 22 17:21:16 -235.339340 0.394258 BFGS: 23 17:21:17 -235.389679 0.414444 BFGS: 24 17:21:17 -235.437535 0.431881 BFGS: 25 17:21:17 -235.483058 0.446635 BFGS: 26 17:21:18 -235.526424 0.458866 BFGS: 27 17:21:18 -235.567837 0.468744 BFGS: 28 17:21:19 -235.607514 0.476422 BFGS: 29 17:21:19 -235.645684 0.482033 BFGS: 30 17:21:20 -235.682573 0.485690 BFGS: 31 17:21:20 -235.718396 0.487491 BFGS: 32 17:21:21 -235.753355 0.487524 BFGS: 33 17:21:22 -235.787628 0.485864 BFGS: 34 17:21:22 -235.821372 0.482582 BFGS: 35 17:21:22 -235.854718 0.477739 BFGS: 36 17:21:23 -235.887767 0.471389 BFGS: 37 17:21:23 -235.920599 0.463583 BFGS: 38 17:21:24 -235.953266 0.454362 BFGS: 39 17:21:24 -235.985797 0.443764 BFGS: 40 17:21:25 -236.018200 0.431818 BFGS: 41 17:21:25 -236.050458 0.418553 BFGS: 42 17:21:25 -236.082537 0.403988 BFGS: 43 17:21:26 -236.114384 0.388140 BFGS: 44 17:21:27 -236.145923 0.371016 BFGS: 45 17:21:27 -236.177062 0.352615 BFGS: 46 17:21:28 -236.207691 0.332932 BFGS: 47 17:21:29 -236.237680 0.311955 BFGS: 48 17:21:29 -236.266881 0.289665 BFGS: 49 17:21:29 -236.295125 0.266035 BFGS: 50 17:21:30 -236.322219 0.241028 BFGS: 51 17:21:30 -236.347946 0.214589 BFGS: 52 17:21:30 -236.372057 0.186645 BFGS: 53 17:21:31 -236.394265 0.157086 BFGS: 54 17:21:31 -236.414227 0.133760 BFGS: 55 17:21:32 -236.431525 0.109292 BFGS: 56 17:21:32 -236.445603 0.080761 BFGS: 57 17:21:33 -236.455592 0.045504 BFGS: 58 17:21:33 -236.458981 0.019885 BFGS: 59 17:21:33 -236.460213 0.012409 BFGS: 60 17:21:34 -236.461962 0.009667 BFGS: 61 17:21:34 -236.462108 0.003225 BFGS: 62 17:21:34 -236.462057 0.000465 BFGS: 63 17:21:35 -236.462046 0.000024 BFGS: 64 17:21:35 -236.462046 0.000001 BFGS: 65 17:21:35 -236.462046 0.000000 BFGS: 66 17:21:36 -236.462046 0.000000 Minimization converged after 66 steps. Maximum force component: 6.103162936707238e-10 eV/Angstrom Maximum stress component: 2.383750961452014e-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 = [[1.37170803e-01 1.37170803e-01 5.77676764e-01] [8.62829197e-01 8.62829197e-01 5.77676764e-01] [8.62829197e-01 1.37170803e-01 4.22323236e-01] [1.37170803e-01 8.62829197e-01 4.22323236e-01] [5.77676764e-01 1.37170803e-01 1.37170803e-01] [5.77676764e-01 8.62829197e-01 8.62829197e-01] [4.22323236e-01 8.62829197e-01 1.37170803e-01] [4.22323236e-01 1.37170803e-01 8.62829197e-01] [1.37170803e-01 5.77676764e-01 1.37170803e-01] [8.62829197e-01 5.77676764e-01 8.62829197e-01] [1.37170803e-01 4.22323236e-01 8.62829197e-01] [8.62829197e-01 4.22323236e-01 1.37170803e-01] [6.37170803e-01 6.37170803e-01 7.76767639e-02] [3.62829197e-01 3.62829197e-01 7.76767639e-02] [3.62829197e-01 6.37170803e-01 9.22323236e-01] [6.37170803e-01 3.62829197e-01 9.22323236e-01] [7.76767639e-02 6.37170803e-01 6.37170803e-01] [7.76767639e-02 3.62829197e-01 3.62829197e-01] [9.22323236e-01 3.62829197e-01 6.37170803e-01] [9.22323236e-01 6.37170803e-01 3.62829197e-01] [6.37170803e-01 7.76767639e-02 6.37170803e-01] [3.62829197e-01 7.76767639e-02 3.62829197e-01] [6.37170803e-01 9.22323236e-01 3.62829197e-01] [3.62829197e-01 9.22323236e-01 6.37170803e-01] [2.50000000e-01 5.00000000e-01 2.96626359e-16] [7.50000000e-01 5.00000000e-01 2.96626359e-16] [0.00000000e+00 2.50000000e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.96626359e-16] [5.00000000e-01 7.50000000e-01 2.96626359e-16] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[8.31238597062704, -1.3493092697289028e-32, 2.76528331832926e-33], [-1.596771499086944e-32, 8.312385970627039, -3.3794906074391013e-18], [-3.176471255256146e-33, -3.3794906074390994e-18, 8.31238597062704]]) forces = [[ 4.24851616e-10 4.24851616e-10 6.10316294e-10] [-4.24851616e-10 -4.24851616e-10 6.10316294e-10] [-4.24851616e-10 4.24851616e-10 -6.10316294e-10] [ 4.24851616e-10 -4.24851616e-10 -6.10316294e-10] [ 6.10316294e-10 4.24851616e-10 4.24851616e-10] [ 6.10316294e-10 -4.24851616e-10 -4.24851616e-10] [-6.10316294e-10 -4.24851616e-10 4.24851616e-10] [-6.10316294e-10 4.24851616e-10 -4.24851616e-10] [ 4.24851616e-10 6.10316294e-10 4.24851616e-10] [-4.24851616e-10 6.10316294e-10 -4.24851616e-10] [ 4.24851616e-10 -6.10316294e-10 -4.24851616e-10] [-4.24851616e-10 -6.10316294e-10 4.24851616e-10] [ 4.24851616e-10 4.24851616e-10 6.10316294e-10] [-4.24851616e-10 -4.24851616e-10 6.10316294e-10] [-4.24851616e-10 4.24851616e-10 -6.10316294e-10] [ 4.24851616e-10 -4.24851616e-10 -6.10316294e-10] [ 6.10316294e-10 4.24851616e-10 4.24851616e-10] [ 6.10316294e-10 -4.24851616e-10 -4.24851616e-10] [-6.10316294e-10 -4.24851616e-10 4.24851616e-10] [-6.10316294e-10 4.24851616e-10 -4.24851616e-10] [ 4.24851616e-10 6.10316294e-10 4.24851616e-10] [-4.24851616e-10 6.10316294e-10 -4.24851616e-10] [ 4.24851616e-10 -6.10316294e-10 -4.24851616e-10] [-4.24851616e-10 -6.10316294e-10 4.24851616e-10] [-1.91255059e-30 -1.09288605e-30 -8.19664540e-31] [ 1.09288605e-30 -1.63932908e-30 6.83053783e-31] [-8.19664540e-31 -2.73221513e-30 -1.09288605e-30] [-1.36610757e-30 3.14204740e-30 2.18577211e-30] [-1.09288605e-30 -9.56275297e-31 1.09288605e-29] [-5.46443027e-31 1.09288605e-30 -1.74861769e-29] [-1.63932908e-30 -7.65020237e-30 2.18577211e-30] [-1.09288605e-30 1.03141121e-29 -1.09288605e-30] [-9.28953146e-30 -1.36610757e-30 -1.09288605e-30] [-2.73221513e-31 -1.09288605e-30 -1.09288605e-30] [-9.56275297e-31 1.09288605e-30 1.09288605e-29] [-1.36610757e-30 -5.46443027e-31 -1.14240745e-29]] stress = [-2.38375096e-11 -2.38375096e-11 -2.38375096e-11 -3.26786603e-28 1.41383027e-60 8.37200997e-60] energy per atom = -6.472383538638549 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0