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 18:27:12 -234.115111 0.3376 BFGS: 1 18:27:12 -234.126163 0.3139 BFGS: 2 18:27:12 -234.175717 0.1380 BFGS: 3 18:27:12 -234.183034 0.1315 BFGS: 4 18:27:12 -234.225309 0.1807 BFGS: 5 18:27:12 -234.270155 0.2089 BFGS: 6 18:27:12 -234.317915 0.2271 BFGS: 7 18:27:13 -234.370993 0.2361 BFGS: 8 18:27:13 -234.430411 0.2370 BFGS: 9 18:27:13 -234.495785 0.2315 BFGS: 10 18:27:13 -234.565975 0.2212 BFGS: 11 18:27:13 -234.639541 0.2073 BFGS: 12 18:27:13 -234.714979 0.1909 BFGS: 13 18:27:13 -234.790823 0.1731 BFGS: 14 18:27:13 -234.865588 0.1555 BFGS: 15 18:27:13 -234.939653 0.1420 BFGS: 16 18:27:13 -235.010330 0.1708 BFGS: 17 18:27:13 -235.076339 0.2416 BFGS: 18 18:27:13 -235.122879 0.3247 BFGS: 19 18:27:13 -235.170862 0.3248 BFGS: 20 18:27:13 -235.230575 0.3475 BFGS: 21 18:27:13 -235.286381 0.3716 BFGS: 22 18:27:13 -235.339340 0.3943 BFGS: 23 18:27:13 -235.389679 0.4144 BFGS: 24 18:27:13 -235.437535 0.4319 BFGS: 25 18:27:13 -235.483058 0.4466 BFGS: 26 18:27:13 -235.526424 0.4589 BFGS: 27 18:27:13 -235.567837 0.4687 BFGS: 28 18:27:13 -235.607514 0.4764 BFGS: 29 18:27:13 -235.645684 0.4820 BFGS: 30 18:27:13 -235.682573 0.4857 BFGS: 31 18:27:13 -235.718396 0.4875 BFGS: 32 18:27:13 -235.753355 0.4875 BFGS: 33 18:27:13 -235.787628 0.4859 BFGS: 34 18:27:13 -235.821372 0.4826 BFGS: 35 18:27:13 -235.854718 0.4777 BFGS: 36 18:27:13 -235.887767 0.4714 BFGS: 37 18:27:13 -235.920599 0.4636 BFGS: 38 18:27:13 -235.953266 0.4544 BFGS: 39 18:27:14 -235.985797 0.4438 BFGS: 40 18:27:14 -236.018200 0.4318 BFGS: 41 18:27:14 -236.050458 0.4186 BFGS: 42 18:27:14 -236.082537 0.4040 BFGS: 43 18:27:14 -236.114384 0.3881 BFGS: 44 18:27:14 -236.145923 0.3710 BFGS: 45 18:27:14 -236.177062 0.3526 BFGS: 46 18:27:14 -236.207691 0.3329 BFGS: 47 18:27:14 -236.237680 0.3120 BFGS: 48 18:27:14 -236.266881 0.2897 BFGS: 49 18:27:14 -236.295125 0.2660 BFGS: 50 18:27:14 -236.322219 0.2410 BFGS: 51 18:27:14 -236.347946 0.2146 BFGS: 52 18:27:14 -236.372057 0.1866 BFGS: 53 18:27:14 -236.394265 0.1571 BFGS: 54 18:27:14 -236.414227 0.1338 BFGS: 55 18:27:14 -236.431525 0.1093 BFGS: 56 18:27:14 -236.445603 0.0808 BFGS: 57 18:27:14 -236.455592 0.0455 BFGS: 58 18:27:14 -236.458981 0.0199 BFGS: 59 18:27:14 -236.460213 0.0124 BFGS: 60 18:27:14 -236.461962 0.0097 BFGS: 61 18:27:14 -236.462108 0.0032 BFGS: 62 18:27:14 -236.462057 0.0005 BFGS: 63 18:27:14 -236.462046 0.0000 BFGS: 64 18:27:14 -236.462046 0.0000 BFGS: 65 18:27:14 -236.462046 0.0000 BFGS: 66 18:27:14 -236.462046 0.0000 Minimization converged after 66 steps. Maximum force component: 6.103670677611156e-10 eV/Angstrom Maximum stress component: 2.3835884497054808e-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 9.88754531e-17] [7.50000000e-01 5.00000000e-01 9.88754531e-17] [4.94377265e-17 2.50000000e-01 5.00000000e-01] [6.93345486e-33 7.50000000e-01 5.00000000e-01] [5.00000000e-01 5.83868877e-33 2.50000000e-01] [5.00000000e-01 2.47188633e-17 7.50000000e-01] [5.00000000e-01 2.50000000e-01 9.88754531e-17] [5.00000000e-01 7.50000000e-01 9.88754531e-17] [2.50000000e-01 2.47188633e-17 5.00000000e-01] [7.50000000e-01 5.60699477e-33 5.00000000e-01] [6.93342739e-33 5.00000000e-01 2.50000000e-01] [4.94377265e-17 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[8.312385970627068, 4.265311082549212e-34, 4.159173839671861e-33], [9.30184981243172e-33, 8.312385970627066, -6.763174138320291e-18], [-4.412093285088011e-33, -6.76317413832029e-18, 8.312385970627068]]) forces = [[ 4.24854874e-10 4.24854874e-10 6.10367068e-10] [-4.24854874e-10 -4.24854874e-10 6.10367068e-10] [-4.24854874e-10 4.24854874e-10 -6.10367068e-10] [ 4.24854874e-10 -4.24854874e-10 -6.10367068e-10] [ 6.10367068e-10 4.24854874e-10 4.24854874e-10] [ 6.10367068e-10 -4.24854874e-10 -4.24854874e-10] [-6.10367068e-10 -4.24854874e-10 4.24854874e-10] [-6.10367068e-10 4.24854874e-10 -4.24854874e-10] [ 4.24854874e-10 6.10367068e-10 4.24854874e-10] [-4.24854874e-10 6.10367068e-10 -4.24854874e-10] [ 4.24854874e-10 -6.10367068e-10 -4.24854874e-10] [-4.24854874e-10 -6.10367068e-10 4.24854874e-10] [ 4.24854874e-10 4.24854874e-10 6.10367068e-10] [-4.24854874e-10 -4.24854874e-10 6.10367068e-10] [-4.24854874e-10 4.24854874e-10 -6.10367068e-10] [ 4.24854874e-10 -4.24854874e-10 -6.10367068e-10] [ 6.10367068e-10 4.24854874e-10 4.24854874e-10] [ 6.10367068e-10 -4.24854874e-10 -4.24854874e-10] [-6.10367068e-10 -4.24854874e-10 4.24854874e-10] [-6.10367068e-10 4.24854874e-10 -4.24854874e-10] [ 4.24854874e-10 6.10367068e-10 4.24854874e-10] [-4.24854874e-10 6.10367068e-10 -4.24854874e-10] [ 4.24854874e-10 -6.10367068e-10 -4.24854874e-10] [-4.24854874e-10 -6.10367068e-10 4.24854874e-10] [ 4.23493346e-30 6.83053783e-31 1.60517639e-30] [ 2.18577211e-30 1.22949681e-30 6.14748405e-31] [-1.09288605e-30 -8.19664540e-31 -1.09288605e-30] [ 5.63519371e-31 2.35653555e-30 1.09288605e-30] [-1.36610757e-30 -8.19664540e-31 -9.56275297e-31] [ 5.46443027e-31 8.19664540e-31 -7.08668300e-31] [-1.63932908e-30 5.46443027e-31 5.46443027e-31] [ 8.19664540e-31 -1.86132156e-30 -1.09288605e-30] [ 4.50815497e-30 8.19664540e-31 1.09288605e-30] [ 5.46443027e-30 8.19664540e-31 1.09288605e-30] [ 8.02588196e-31 8.19664540e-31 5.46443027e-31] [-3.07374203e-31 -5.22963053e-31 1.09288605e-30]] stress = [-2.38358845e-11 -2.38358845e-11 -2.38358845e-11 3.73602391e-28 -1.25494146e-59 3.85925728e-60] energy per atom = -6.472383538638512 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0