element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_121_2ij_fi Parameter names: ['a', 'c/a', 'x1', 'x2', 'z2', 'x3', 'z3', '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: ['12.9556', '0.39637686', '0.15445561', '0.42048389', '0.6672946', '0.26609614', '0.98156786', '0.30021946', '0.2710218', '0.22266968', '0.92485531', '0.18977244'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.42048389 0.42048389 0.6672946 ] [0.26609614 0.26609614 0.98156786] [0.22266968 0.92485531 0.18977244] [0.15445561 0. 0. ] [0.30021946 0.30021946 0.2710218 ]] spacegroup = 121 cell = [[12.9556, 0, 0], [0, 12.9556, 0], [0, 0, 5.1353]] ========================================= Step Time Energy fmax BFGS: 0 19:13:39 -303.215186 7.0910 BFGS: 1 19:13:39 -306.512194 50.9611 BFGS: 2 19:13:39 -311.256272 9.8335 BFGS: 3 19:13:40 -310.841934 3.8671 BFGS: 4 19:13:40 -312.264681 3.0729 BFGS: 5 19:13:40 -312.649123 0.5889 BFGS: 6 19:13:40 -312.712238 1.3112 BFGS: 7 19:13:40 -312.702951 1.9317 BFGS: 8 19:13:40 -312.730635 0.3799 BFGS: 9 19:13:40 -312.737125 0.5357 BFGS: 10 19:13:40 -312.749418 0.2942 BFGS: 11 19:13:40 -312.759685 0.4340 BFGS: 12 19:13:40 -312.767394 0.4868 BFGS: 13 19:13:40 -312.776769 0.4910 BFGS: 14 19:13:40 -312.785681 0.2772 BFGS: 15 19:13:40 -312.796560 0.2730 BFGS: 16 19:13:40 -312.806356 0.4040 BFGS: 17 19:13:40 -312.817323 0.5375 BFGS: 18 19:13:40 -312.830523 0.4359 BFGS: 19 19:13:40 -312.843993 0.2644 BFGS: 20 19:13:40 -312.857785 0.2395 BFGS: 21 19:13:40 -312.871606 0.3591 BFGS: 22 19:13:40 -312.885260 0.4410 BFGS: 23 19:13:40 -312.898587 0.4914 BFGS: 24 19:13:40 -312.911490 0.5180 BFGS: 25 19:13:40 -312.923885 0.5249 BFGS: 26 19:13:40 -312.935712 0.5160 BFGS: 27 19:13:40 -312.946922 0.4937 BFGS: 28 19:13:40 -312.957485 0.4600 BFGS: 29 19:13:40 -312.967387 0.4162 BFGS: 30 19:13:40 -312.976636 0.3634 BFGS: 31 19:13:40 -312.985263 0.3026 BFGS: 32 19:13:40 -312.993324 0.2345 BFGS: 33 19:13:40 -313.000904 0.1677 BFGS: 34 19:13:41 -313.008123 0.1041 BFGS: 35 19:13:41 -313.015141 0.1227 BFGS: 36 19:13:41 -313.022162 0.1387 BFGS: 37 19:13:41 -313.029446 0.2167 BFGS: 38 19:13:41 -313.037327 0.3150 BFGS: 39 19:13:41 -313.046296 0.4111 BFGS: 40 19:13:41 -313.057221 0.4860 BFGS: 41 19:13:41 -313.064137 0.4091 BFGS: 42 19:13:41 -313.069968 0.2509 BFGS: 43 19:13:41 -313.071095 0.1506 BFGS: 44 19:13:41 -313.071407 0.1087 BFGS: 45 19:13:41 -313.071583 0.0482 BFGS: 46 19:13:41 -313.071702 0.0207 BFGS: 47 19:13:41 -313.071770 0.0060 BFGS: 48 19:13:41 -313.071793 0.0037 BFGS: 49 19:13:41 -313.071809 0.0064 BFGS: 50 19:13:41 -313.071810 0.0035 BFGS: 51 19:13:41 -313.071805 0.0036 BFGS: 52 19:13:41 -313.071801 0.0038 BFGS: 53 19:13:41 -313.071801 0.0039 BFGS: 54 19:13:41 -313.071806 0.0047 BFGS: 55 19:13:41 -313.071824 0.0084 BFGS: 56 19:13:41 -313.071863 0.0130 BFGS: 57 19:13:41 -313.071930 0.0169 BFGS: 58 19:13:41 -313.072015 0.0175 BFGS: 59 19:13:41 -313.072070 0.0123 BFGS: 60 19:13:41 -313.072050 0.0053 BFGS: 61 19:13:41 -313.071995 0.0013 BFGS: 62 19:13:41 -313.071967 0.0009 BFGS: 63 19:13:41 -313.071961 0.0003 BFGS: 64 19:13:42 -313.071960 0.0001 BFGS: 65 19:13:42 -313.071961 0.0000 BFGS: 66 19:13:42 -313.071961 0.0000 BFGS: 67 19:13:42 -313.071961 0.0000 BFGS: 68 19:13:42 -313.071961 0.0000 BFGS: 69 19:13:42 -313.071961 0.0000 Minimization converged after 69 steps. Maximum force component: 8.21203951239716e-09 eV/Angstrom Maximum stress component: 9.997806387440486e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.18130250e-01 4.18130250e-01 6.46245951e-01] [5.81869750e-01 5.81869750e-01 6.46245951e-01] [4.18130250e-01 5.81869750e-01 3.53754049e-01] [5.81869750e-01 4.18130250e-01 3.53754049e-01] [9.18130250e-01 9.18130250e-01 1.46245951e-01] [8.18697499e-02 8.18697499e-02 1.46245951e-01] [9.18130250e-01 8.18697499e-02 8.53754049e-01] [8.18697499e-02 9.18130250e-01 8.53754049e-01] [2.72277641e-01 2.72277641e-01 9.43768705e-01] [7.27722359e-01 7.27722359e-01 9.43768705e-01] [2.72277641e-01 7.27722359e-01 5.62312947e-02] [7.27722359e-01 2.72277641e-01 5.62312947e-02] [7.72277641e-01 7.72277641e-01 4.43768705e-01] [2.27722359e-01 2.27722359e-01 4.43768705e-01] [7.72277641e-01 2.27722359e-01 5.56231295e-01] [2.27722359e-01 7.72277641e-01 5.56231295e-01] [2.26393172e-01 9.22949831e-01 1.95067134e-01] [7.73606828e-01 7.70501690e-02 1.95067134e-01] [9.22949831e-01 7.73606828e-01 8.04932866e-01] [7.70501690e-02 2.26393172e-01 8.04932866e-01] [7.73606828e-01 9.22949831e-01 8.04932866e-01] [2.26393172e-01 7.70501690e-02 8.04932866e-01] [7.70501690e-02 7.73606828e-01 1.95067134e-01] [9.22949831e-01 2.26393172e-01 1.95067134e-01] [7.26393172e-01 4.22949831e-01 6.95067134e-01] [2.73606828e-01 5.77050169e-01 6.95067134e-01] [4.22949831e-01 2.73606828e-01 3.04932866e-01] [5.77050169e-01 7.26393172e-01 3.04932866e-01] [2.73606828e-01 4.22949831e-01 3.04932866e-01] [7.26393172e-01 5.77050169e-01 3.04932866e-01] [5.77050169e-01 2.73606828e-01 6.95067134e-01] [4.22949831e-01 7.26393172e-01 6.95067134e-01] [1.61853073e-01 1.00000000e+00 7.91401572e-34] [8.38146927e-01 1.00000000e+00 0.00000000e+00] [1.38093252e-32 8.38146927e-01 4.22476209e-33] [6.11125955e-33 1.61853073e-01 1.05619052e-33] [6.61853073e-01 5.00000000e-01 5.00000000e-01] [3.38146927e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.38146927e-01 5.00000000e-01] [5.00000000e-01 6.61853073e-01 5.00000000e-01] [2.98232753e-01 2.98232753e-01 2.46293012e-01] [7.01767247e-01 7.01767247e-01 2.46293012e-01] [2.98232753e-01 7.01767247e-01 7.53706988e-01] [7.01767247e-01 2.98232753e-01 7.53706988e-01] [7.98232753e-01 7.98232753e-01 7.46293012e-01] [2.01767247e-01 2.01767247e-01 7.46293012e-01] [7.98232753e-01 2.01767247e-01 2.53706988e-01] [2.01767247e-01 7.98232753e-01 2.53706988e-01]] cellpar = Cell([[12.581574098254617, -3.073720682917225e-35, -1.4994277297990924e-34], [1.4847114737312943e-36, 12.581574098254615, -3.237310301952397e-17], [-3.622355336985888e-36, -1.2985557797139499e-17, 5.1057112617763325]]) forces = [[ 4.34064110e-10 4.34064110e-10 4.04887395e-09] [-4.34064110e-10 -4.34064110e-10 4.04887395e-09] [ 4.34064110e-10 -4.34064110e-10 -4.04887395e-09] [-4.34064110e-10 4.34064110e-10 -4.04887395e-09] [ 4.34064110e-10 4.34064110e-10 4.04887395e-09] [-4.34064110e-10 -4.34064110e-10 4.04887395e-09] [ 4.34064110e-10 -4.34064110e-10 -4.04887395e-09] [-4.34064110e-10 4.34064110e-10 -4.04887395e-09] [-7.22956996e-10 -7.22956996e-10 7.77660223e-11] [ 7.22956996e-10 7.22956996e-10 7.77660223e-11] [-7.22956996e-10 7.22956996e-10 -7.77660223e-11] [ 7.22956996e-10 -7.22956996e-10 -7.77660223e-11] [-7.22956996e-10 -7.22956996e-10 7.77660223e-11] [ 7.22956996e-10 7.22956996e-10 7.77660223e-11] [-7.22956996e-10 7.22956996e-10 -7.77660223e-11] [ 7.22956996e-10 -7.22956996e-10 -7.77660223e-11] [-1.40374559e-09 -2.12452644e-09 -3.20137741e-10] [ 1.40374559e-09 2.12452644e-09 -3.20137741e-10] [-2.12452644e-09 1.40374559e-09 3.20137741e-10] [ 2.12452644e-09 -1.40374559e-09 3.20137741e-10] [ 1.40374559e-09 -2.12452644e-09 3.20137741e-10] [-1.40374559e-09 2.12452644e-09 3.20137741e-10] [ 2.12452644e-09 1.40374559e-09 -3.20137741e-10] [-2.12452644e-09 -1.40374559e-09 -3.20137741e-10] [-1.40374559e-09 -2.12452644e-09 -3.20137741e-10] [ 1.40374559e-09 2.12452644e-09 -3.20137741e-10] [-2.12452644e-09 1.40374559e-09 3.20137741e-10] [ 2.12452644e-09 -1.40374559e-09 3.20137741e-10] [ 1.40374559e-09 -2.12452644e-09 3.20137741e-10] [-1.40374559e-09 2.12452644e-09 3.20137741e-10] [ 2.12452644e-09 1.40374559e-09 -3.20137741e-10] [-2.12452644e-09 -1.40374559e-09 -3.20137741e-10] [-8.21203951e-09 3.17603582e-28 9.70509853e-44] [ 8.21203951e-09 -2.01032627e-44 1.61107840e-29] [ 9.69076619e-46 8.21203951e-09 -2.11380983e-26] [ 1.58801791e-28 -8.21203951e-09 2.11461537e-26] [-8.21203951e-09 3.17603582e-28 9.70509853e-44] [ 8.21203951e-09 -2.00622875e-44 -9.78681973e-44] [ 5.95506716e-29 8.21203951e-09 -2.11159460e-26] [ 1.58801791e-28 -8.21203951e-09 2.11250083e-26] [-3.73723264e-09 -3.73723264e-09 -2.75386369e-09] [ 3.73723264e-09 3.73723264e-09 -2.75386369e-09] [-3.73723264e-09 3.73723264e-09 2.75386369e-09] [ 3.73723264e-09 -3.73723264e-09 2.75386369e-09] [-3.73723264e-09 -3.73723264e-09 -2.75386369e-09] [ 3.73723264e-09 3.73723264e-09 -2.75386369e-09] [-3.73723264e-09 3.73723264e-09 2.75386369e-09] [ 3.73723264e-09 -3.73723264e-09 2.75386369e-09]] stress = [ 5.07645731e-11 5.07645731e-11 -9.99780639e-11 1.60705957e-26 4.76970598e-47 3.27913054e-63] energy per atom = -6.426325892221286 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0