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 10:50:37 -97.987745 6.6902 BFGS: 1 10:50:37 -99.094487 6.5192 BFGS: 2 10:50:37 -100.199686 6.3681 BFGS: 3 10:50:37 -101.306777 6.2419 BFGS: 4 10:50:37 -102.418283 6.1188 BFGS: 5 10:50:37 -103.539165 5.9948 BFGS: 6 10:50:37 -104.670144 5.8785 BFGS: 7 10:50:37 -105.809715 5.7685 BFGS: 8 10:50:37 -106.956422 5.6691 BFGS: 9 10:50:37 -108.106776 5.5811 BFGS: 10 10:50:37 -109.258248 5.5042 BFGS: 11 10:50:37 -110.409503 5.4383 BFGS: 12 10:50:37 -111.559003 5.3824 BFGS: 13 10:50:37 -112.705148 5.3353 BFGS: 14 10:50:37 -113.846410 5.2954 BFGS: 15 10:50:37 -114.981411 5.2620 BFGS: 16 10:50:37 -116.109845 5.2354 BFGS: 17 10:50:38 -117.230411 5.1262 BFGS: 18 10:50:38 -118.353943 5.1241 BFGS: 19 10:50:38 -119.477679 5.1195 BFGS: 20 10:50:38 -120.604777 5.1235 BFGS: 21 10:50:38 -121.740643 5.1369 BFGS: 22 10:50:38 -122.888353 5.1683 BFGS: 23 10:50:38 -124.056452 5.3158 BFGS: 24 10:50:38 -125.404342 6.5178 BFGS: 25 10:50:38 -127.235079 4.4741 BFGS: 26 10:50:39 -127.435929 2.1994 BFGS: 27 10:50:39 -127.637854 1.7591 BFGS: 28 10:50:39 -128.073054 0.9539 BFGS: 29 10:50:39 -128.390697 0.9214 BFGS: 30 10:50:39 -128.634477 0.9574 BFGS: 31 10:50:39 -128.823541 0.9828 BFGS: 32 10:50:39 -128.975698 0.7240 BFGS: 33 10:50:39 -129.040980 0.7939 BFGS: 34 10:50:39 -129.074142 0.5396 BFGS: 35 10:50:39 -129.140086 0.3180 BFGS: 36 10:50:39 -129.150542 0.3885 BFGS: 37 10:50:39 -129.159516 0.3741 BFGS: 38 10:50:39 -129.171113 0.2750 BFGS: 39 10:50:39 -129.176530 0.1684 BFGS: 40 10:50:39 -129.178978 0.2006 BFGS: 41 10:50:39 -129.180821 0.2122 BFGS: 42 10:50:39 -129.184375 0.2179 BFGS: 43 10:50:39 -129.188463 0.2310 BFGS: 44 10:50:39 -129.191802 0.2237 BFGS: 45 10:50:39 -129.194264 0.1979 BFGS: 46 10:50:39 -129.197430 0.1536 BFGS: 47 10:50:39 -129.202180 0.1659 BFGS: 48 10:50:39 -129.208176 0.1555 BFGS: 49 10:50:40 -129.213083 0.1245 BFGS: 50 10:50:40 -129.215570 0.1078 BFGS: 51 10:50:40 -129.216854 0.0961 BFGS: 52 10:50:40 -129.217822 0.0608 BFGS: 53 10:50:40 -129.218278 0.0379 BFGS: 54 10:50:40 -129.218362 0.0308 BFGS: 55 10:50:40 -129.218373 0.0232 BFGS: 56 10:50:40 -129.218390 0.0209 BFGS: 57 10:50:40 -129.218439 0.0268 BFGS: 58 10:50:40 -129.218531 0.0292 BFGS: 59 10:50:40 -129.218668 0.0241 BFGS: 60 10:50:40 -129.218814 0.0226 BFGS: 61 10:50:40 -129.218943 0.0186 BFGS: 62 10:50:40 -129.219036 0.0155 BFGS: 63 10:50:40 -129.219075 0.0108 BFGS: 64 10:50:40 -129.219076 0.0062 BFGS: 65 10:50:40 -129.219073 0.0042 BFGS: 66 10:50:40 -129.219072 0.0037 BFGS: 67 10:50:40 -129.219070 0.0032 BFGS: 68 10:50:41 -129.219067 0.0024 BFGS: 69 10:50:41 -129.219059 0.0030 BFGS: 70 10:50:41 -129.219045 0.0034 BFGS: 71 10:50:41 -129.219028 0.0028 BFGS: 72 10:50:41 -129.219021 0.0013 BFGS: 73 10:50:41 -129.219023 0.0002 BFGS: 74 10:50:41 -129.219025 0.0000 BFGS: 75 10:50:41 -129.219025 0.0000 BFGS: 76 10:50:41 -129.219025 0.0000 BFGS: 77 10:50:41 -129.219025 0.0000 Minimization converged after 77 steps. Maximum force component: 8.254527102847306e-09 eV/Angstrom Maximum stress component: 7.39472356986614e-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] [5.46872234e-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 2.19054404e-53 5.00000000e-01] [1.08402737e-52 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[5.393473441564463, 9.816824971147142e-37, 0.0], [1.1292720336937028e-36, 7.625858740042057, 0.0], [0.0, 0.0, 5.445288575334849]]) forces = [[ 4.72176618e-09 -2.10550964e-28 -7.76753192e-09] [-4.72176618e-09 -8.59423017e-46 -7.76753192e-09] [-4.72176618e-09 2.10550964e-28 7.76753192e-09] [ 4.72176618e-09 8.59423017e-46 7.76753192e-09] [-3.04256813e-09 -1.24646171e-26 -8.25452710e-09] [ 3.04256813e-09 -2.46404785e-26 -8.25452710e-09] [ 3.04256813e-09 1.24646171e-26 8.25452710e-09] [-3.04256813e-09 2.46404785e-26 8.25452710e-09] [ 2.81077241e-09 -3.14976510e-09 6.43601471e-09] [-2.81077241e-09 3.14976510e-09 6.43601471e-09] [-2.81077241e-09 -3.14976510e-09 -6.43601471e-09] [ 2.81077241e-09 3.14976510e-09 -6.43601471e-09] [-2.81077241e-09 3.14976510e-09 -6.43601471e-09] [ 2.81077241e-09 -3.14976510e-09 -6.43601471e-09] [ 2.81077241e-09 3.14976510e-09 6.43601471e-09] [-2.81077241e-09 -3.14976510e-09 6.43601471e-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 = [-7.38663624e-10 -7.34364059e-10 -7.39472357e-10 0.00000000e+00 0.00000000e+00 6.28482324e-28] energy per atom = -6.359520960598884 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0