element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB3C_oP20_62_c_cd_a Parameter names: ['a', 'b/a', 'c/a', 'x2', 'z2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1034', '1.4086883', '1.0036054', '0.49895846', '0.00095716699', '0.00014735025', '0.96273759', '0.25169156', '0.98083225', '0.75171527'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'O', 'O', 'Si'] representative atom coordinates = [[4.9895846e-01 2.5000000e-01 9.5716699e-04] [1.4735025e-04 2.5000000e-01 9.6273759e-01] [2.5169156e-01 9.8083225e-01 7.5171527e-01] [0.0000000e+00 0.0000000e+00 0.0000000e+00]] spacegroup = 62 cell = [[5.1034, 0, 0], [0, 7.1891, 0], [0, 0, 5.1218]] ========================================= Step Time Energy fmax BFGS: 0 13:15:49 -97.987745 6.690178 BFGS: 1 13:15:50 -99.094487 6.519219 BFGS: 2 13:15:50 -100.199686 6.368128 BFGS: 3 13:15:51 -101.306777 6.241948 BFGS: 4 13:15:51 -102.418283 6.118806 BFGS: 5 13:15:51 -103.539165 5.994824 BFGS: 6 13:15:52 -104.670144 5.878497 BFGS: 7 13:15:52 -105.809715 5.768475 BFGS: 8 13:15:52 -106.956422 5.669070 BFGS: 9 13:15:53 -108.106776 5.581084 BFGS: 10 13:15:53 -109.258248 5.504221 BFGS: 11 13:15:53 -110.409503 5.438262 BFGS: 12 13:15:54 -111.559003 5.382363 BFGS: 13 13:15:54 -112.705148 5.335257 BFGS: 14 13:15:54 -113.846410 5.295422 BFGS: 15 13:15:54 -114.981411 5.261960 BFGS: 16 13:15:55 -116.109845 5.235365 BFGS: 17 13:15:55 -117.230411 5.126245 BFGS: 18 13:15:55 -118.353943 5.124130 BFGS: 19 13:15:55 -119.477679 5.119515 BFGS: 20 13:15:56 -120.604777 5.123510 BFGS: 21 13:15:56 -121.740643 5.136885 BFGS: 22 13:15:57 -122.888353 5.168321 BFGS: 23 13:15:57 -124.056451 5.315847 BFGS: 24 13:15:57 -125.404342 6.517753 BFGS: 25 13:15:57 -127.235078 4.474088 BFGS: 26 13:15:58 -127.435929 2.199420 BFGS: 27 13:15:58 -127.637854 1.759095 BFGS: 28 13:15:58 -128.073054 0.953900 BFGS: 29 13:15:59 -128.390697 0.921366 BFGS: 30 13:15:59 -128.634477 0.957415 BFGS: 31 13:16:00 -128.823541 0.982819 BFGS: 32 13:16:00 -128.975698 0.724009 BFGS: 33 13:16:00 -129.040980 0.793861 BFGS: 34 13:16:01 -129.074142 0.539581 BFGS: 35 13:16:01 -129.140086 0.317980 BFGS: 36 13:16:01 -129.150542 0.388526 BFGS: 37 13:16:02 -129.159516 0.374051 BFGS: 38 13:16:02 -129.171113 0.275039 BFGS: 39 13:16:03 -129.176530 0.168441 BFGS: 40 13:16:03 -129.178978 0.200601 BFGS: 41 13:16:03 -129.180821 0.212184 BFGS: 42 13:16:04 -129.184375 0.217946 BFGS: 43 13:16:04 -129.188463 0.230980 BFGS: 44 13:16:04 -129.191802 0.223731 BFGS: 45 13:16:05 -129.194264 0.197887 BFGS: 46 13:16:05 -129.197430 0.153574 BFGS: 47 13:16:05 -129.202180 0.165881 BFGS: 48 13:16:05 -129.208176 0.155510 BFGS: 49 13:16:05 -129.213083 0.124461 BFGS: 50 13:16:06 -129.215570 0.107767 BFGS: 51 13:16:06 -129.216854 0.096067 BFGS: 52 13:16:06 -129.217822 0.060796 BFGS: 53 13:16:06 -129.218278 0.037856 BFGS: 54 13:16:06 -129.218362 0.030752 BFGS: 55 13:16:06 -129.218373 0.023207 BFGS: 56 13:16:06 -129.218390 0.020873 BFGS: 57 13:16:06 -129.218439 0.026780 BFGS: 58 13:16:07 -129.218531 0.029208 BFGS: 59 13:16:07 -129.218668 0.024121 BFGS: 60 13:16:07 -129.218814 0.022560 BFGS: 61 13:16:08 -129.218943 0.018576 BFGS: 62 13:16:08 -129.219036 0.015514 BFGS: 63 13:16:09 -129.219075 0.010813 BFGS: 64 13:16:09 -129.219076 0.006221 BFGS: 65 13:16:09 -129.219073 0.004198 BFGS: 66 13:16:10 -129.219072 0.003737 BFGS: 67 13:16:10 -129.219070 0.003231 BFGS: 68 13:16:10 -129.219067 0.002400 BFGS: 69 13:16:11 -129.219059 0.003026 BFGS: 70 13:16:11 -129.219045 0.003416 BFGS: 71 13:16:12 -129.219028 0.002753 BFGS: 72 13:16:12 -129.219021 0.001288 BFGS: 73 13:16:13 -129.219023 0.000241 BFGS: 74 13:16:13 -129.219025 0.000017 BFGS: 75 13:16:13 -129.219025 0.000002 BFGS: 76 13:16:13 -129.219025 0.000000 BFGS: 77 13:16:14 -129.219025 0.000000 Minimization converged after 77 steps. Maximum force component: 7.570135943374055e-09 eV/Angstrom Maximum stress component: 6.054466599180222e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[4.75560054e-01 2.50000000e-01 1.24113393e-03] [2.44399458e-02 7.50000000e-01 5.01241134e-01] [5.24439946e-01 7.50000000e-01 9.98758866e-01] [9.75560054e-01 2.50000000e-01 4.98758866e-01] [9.94531278e-01 2.50000000e-01 9.00725080e-01] [5.05468722e-01 7.50000000e-01 4.00725080e-01] [5.46872232e-03 7.50000000e-01 9.92749198e-02] [4.94531278e-01 2.50000000e-01 5.99274920e-01] [3.09050617e-01 9.51984777e-01 8.07783417e-01] [1.90949383e-01 4.80152228e-02 3.07783417e-01] [6.90949383e-01 4.51984777e-01 1.92216583e-01] [8.09050617e-01 5.48015223e-01 6.92216583e-01] [6.90949383e-01 4.80152228e-02 1.92216583e-01] [8.09050617e-01 9.51984777e-01 6.92216583e-01] [3.09050617e-01 5.48015223e-01 8.07783417e-01] [1.90949383e-01 4.51984777e-01 3.07783417e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [6.19444209e-53 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[5.393473441521146, -1.0865133039736212e-36, 0.0], [-1.7507989325241022e-36, 7.625858739574819, 0.0], [0.0, 0.0, 5.445288575739901]]) forces = [[ 5.03758360e-09 -1.01481942e-45 -7.44564554e-09] [-5.03758360e-09 1.01481942e-45 -7.44564554e-09] [-5.03758360e-09 1.01481942e-45 7.44564554e-09] [ 5.03758360e-09 -1.01481942e-45 7.44564554e-09] [-2.76315600e-09 5.56636792e-46 -7.57013594e-09] [ 2.76315600e-09 1.23202393e-26 -7.57013594e-09] [ 2.76315600e-09 -5.56636792e-46 7.57013594e-09] [-2.76315600e-09 -1.23202393e-26 7.57013594e-09] [-1.52854599e-10 2.73165043e-10 3.08626503e-09] [ 1.52854599e-10 -2.73165043e-10 3.08626503e-09] [ 1.52854599e-10 2.73165043e-10 -3.08626503e-09] [-1.52854599e-10 -2.73165043e-10 -3.08626503e-09] [ 1.52854599e-10 -2.73165043e-10 -3.08626503e-09] [-1.52854599e-10 2.73165043e-10 -3.08626503e-09] [-1.52854599e-10 -2.73165043e-10 3.08626503e-09] [ 1.52854599e-10 2.73165043e-10 3.08626503e-09] [ 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]] stress = [-6.85920989e-11 -6.05446660e-10 -3.87681163e-11 0.00000000e+00 0.00000000e+00 -1.25696465e-27] energy per atom = -6.359520962028338 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0