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 15:08:22 -303.215186 7.090950 BFGS: 1 15:08:23 -306.512194 50.961124 BFGS: 2 15:08:23 -311.256272 9.833509 BFGS: 3 15:08:23 -310.841934 3.867145 BFGS: 4 15:08:23 -312.264681 3.072873 BFGS: 5 15:08:24 -312.649123 0.588937 BFGS: 6 15:08:24 -312.712238 1.311206 BFGS: 7 15:08:24 -312.702951 1.931740 BFGS: 8 15:08:25 -312.730635 0.379914 BFGS: 9 15:08:26 -312.737125 0.535686 BFGS: 10 15:08:27 -312.749418 0.294185 BFGS: 11 15:08:28 -312.759685 0.434009 BFGS: 12 15:08:29 -312.767394 0.486803 BFGS: 13 15:08:29 -312.776769 0.491020 BFGS: 14 15:08:30 -312.785681 0.277241 BFGS: 15 15:08:31 -312.796560 0.272964 BFGS: 16 15:08:32 -312.806356 0.403976 BFGS: 17 15:08:32 -312.817323 0.537490 BFGS: 18 15:08:33 -312.830523 0.435937 BFGS: 19 15:08:33 -312.843993 0.264417 BFGS: 20 15:08:34 -312.857785 0.239524 BFGS: 21 15:08:34 -312.871606 0.359057 BFGS: 22 15:08:35 -312.885260 0.441019 BFGS: 23 15:08:36 -312.898587 0.491424 BFGS: 24 15:08:36 -312.911490 0.517977 BFGS: 25 15:08:37 -312.923885 0.524887 BFGS: 26 15:08:38 -312.935712 0.516023 BFGS: 27 15:08:38 -312.946922 0.493731 BFGS: 28 15:08:39 -312.957485 0.460002 BFGS: 29 15:08:39 -312.967387 0.416183 BFGS: 30 15:08:40 -312.976636 0.363406 BFGS: 31 15:08:40 -312.985263 0.302557 BFGS: 32 15:08:41 -312.993324 0.234544 BFGS: 33 15:08:41 -313.000904 0.167674 BFGS: 34 15:08:42 -313.008123 0.104132 BFGS: 35 15:08:42 -313.015141 0.122689 BFGS: 36 15:08:43 -313.022162 0.138684 BFGS: 37 15:08:43 -313.029446 0.216678 BFGS: 38 15:08:44 -313.037327 0.314982 BFGS: 39 15:08:44 -313.046296 0.411109 BFGS: 40 15:08:45 -313.057221 0.485983 BFGS: 41 15:08:45 -313.064137 0.409100 BFGS: 42 15:08:46 -313.069968 0.250860 BFGS: 43 15:08:47 -313.071095 0.150569 BFGS: 44 15:08:47 -313.071407 0.108726 BFGS: 45 15:08:48 -313.071583 0.048239 BFGS: 46 15:08:48 -313.071702 0.020666 BFGS: 47 15:08:49 -313.071770 0.005986 BFGS: 48 15:08:49 -313.071793 0.003748 BFGS: 49 15:08:50 -313.071809 0.006373 BFGS: 50 15:08:50 -313.071810 0.003492 BFGS: 51 15:08:51 -313.071805 0.003578 BFGS: 52 15:08:51 -313.071801 0.003763 BFGS: 53 15:08:51 -313.071801 0.003916 BFGS: 54 15:08:52 -313.071806 0.004698 BFGS: 55 15:08:52 -313.071824 0.008429 BFGS: 56 15:08:53 -313.071863 0.012983 BFGS: 57 15:08:53 -313.071930 0.016891 BFGS: 58 15:08:54 -313.072015 0.017520 BFGS: 59 15:08:54 -313.072070 0.012328 BFGS: 60 15:08:55 -313.072050 0.005293 BFGS: 61 15:08:55 -313.071995 0.001344 BFGS: 62 15:08:56 -313.071967 0.000887 BFGS: 63 15:08:56 -313.071961 0.000306 BFGS: 64 15:08:56 -313.071960 0.000056 BFGS: 65 15:08:57 -313.071961 0.000006 BFGS: 66 15:08:57 -313.071961 0.000002 BFGS: 67 15:08:58 -313.071961 0.000000 BFGS: 68 15:08:58 -313.071961 0.000000 BFGS: 69 15:08:58 -313.071961 0.000000 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