element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB3C_tI40_139_abc_hn_f Parameter names: ['a', 'c/a', 'x5', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2241', '0.99727302', '0.23876833', '0.74978899', '0.73864739'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0. 0.5 0. ] [0.23876833 0.23876833 0. ] [0. 0.74978899 0.73864739] [0.25 0.25 0.25 ]] spacegroup = 139 cell = [[7.2241, 0, 0], [0, 7.2241, 0], [0, 0, 7.2044]] ========================================= Step Time Energy fmax BFGS: 0 16:32:22 -195.088260 6.632617 BFGS: 1 16:32:22 -196.222227 6.544860 BFGS: 2 16:32:22 -197.370821 6.459189 BFGS: 3 16:32:23 -198.524884 6.375538 BFGS: 4 16:32:23 -199.730990 6.303624 BFGS: 5 16:32:23 -201.070028 6.241574 BFGS: 6 16:32:23 -202.610922 6.189677 BFGS: 7 16:32:23 -204.232919 6.139043 BFGS: 8 16:32:23 -205.972445 6.106206 BFGS: 9 16:32:24 -207.806538 6.064091 BFGS: 10 16:32:24 -209.795789 6.024998 BFGS: 11 16:32:24 -211.941673 5.980233 BFGS: 12 16:32:25 -214.260613 5.939309 BFGS: 13 16:32:25 -216.766688 5.903720 BFGS: 14 16:32:25 -219.486686 5.875223 BFGS: 15 16:32:25 -222.442293 5.855578 BFGS: 16 16:32:26 -225.638175 5.847080 BFGS: 17 16:32:26 -229.051313 5.853822 BFGS: 18 16:32:26 -232.578428 5.876043 BFGS: 19 16:32:26 -235.986231 5.910450 BFGS: 20 16:32:26 -238.824693 5.941355 BFGS: 21 16:32:26 -241.158992 5.962832 BFGS: 22 16:32:26 -243.263393 6.001738 BFGS: 23 16:32:26 -245.327624 6.390199 BFGS: 24 16:32:26 -248.341548 8.987650 BFGS: 25 16:32:26 -249.842938 2.936351 BFGS: 26 16:32:26 -250.285112 2.738688 BFGS: 27 16:32:27 -250.715747 2.626827 BFGS: 28 16:32:27 -251.131917 2.501506 BFGS: 29 16:32:27 -251.535649 2.396470 BFGS: 30 16:32:27 -251.926281 2.293799 BFGS: 31 16:32:27 -252.303887 2.192821 BFGS: 32 16:32:27 -252.670965 2.100270 BFGS: 33 16:32:27 -253.026345 2.008483 BFGS: 34 16:32:27 -253.369316 1.919712 BFGS: 35 16:32:28 -253.698721 1.822917 BFGS: 36 16:32:28 -254.015008 1.742778 BFGS: 37 16:32:28 -254.318266 1.685026 BFGS: 38 16:32:28 -254.608510 1.626929 BFGS: 39 16:32:28 -254.885723 1.568670 BFGS: 40 16:32:28 -255.149862 1.510383 BFGS: 41 16:32:28 -255.400853 1.452116 BFGS: 42 16:32:29 -255.635909 1.378923 BFGS: 43 16:32:29 -255.855143 1.264627 BFGS: 44 16:32:29 -256.059678 1.189485 BFGS: 45 16:32:29 -256.250365 1.129489 BFGS: 46 16:32:29 -256.427344 1.074723 BFGS: 47 16:32:29 -256.590527 1.020919 BFGS: 48 16:32:29 -256.739769 0.966014 BFGS: 49 16:32:29 -256.874930 0.908818 BFGS: 50 16:32:29 -256.995917 0.848492 BFGS: 51 16:32:29 -257.102701 0.784356 BFGS: 52 16:32:30 -257.195327 0.715709 BFGS: 53 16:32:30 -257.273912 0.641854 BFGS: 54 16:32:30 -257.338635 0.561900 BFGS: 55 16:32:30 -257.389720 0.474573 BFGS: 56 16:32:30 -257.427412 0.377745 BFGS: 57 16:32:30 -257.451944 0.267101 BFGS: 58 16:32:30 -257.463492 0.135091 BFGS: 59 16:32:30 -257.465675 0.103438 BFGS: 60 16:32:30 -257.467462 0.051698 BFGS: 61 16:32:30 -257.468662 0.056343 BFGS: 62 16:32:30 -257.469335 0.055322 BFGS: 63 16:32:30 -257.469787 0.037845 BFGS: 64 16:32:30 -257.470082 0.060311 BFGS: 65 16:32:30 -257.470288 0.084309 BFGS: 66 16:32:30 -257.470512 0.102729 BFGS: 67 16:32:30 -257.470906 0.110730 BFGS: 68 16:32:30 -257.471596 0.095734 BFGS: 69 16:32:31 -257.472547 0.050186 BFGS: 70 16:32:31 -257.473514 0.061263 BFGS: 71 16:32:31 -257.474464 0.085549 BFGS: 72 16:32:31 -257.475671 0.102132 BFGS: 73 16:32:31 -257.476764 0.082839 BFGS: 74 16:32:31 -257.477088 0.034582 BFGS: 75 16:32:31 -257.477018 0.006078 BFGS: 76 16:32:31 -257.476982 0.000468 BFGS: 77 16:32:31 -257.476981 0.000099 BFGS: 78 16:32:31 -257.476982 0.000015 BFGS: 79 16:32:31 -257.476982 0.000001 BFGS: 80 16:32:31 -257.476982 0.000000 BFGS: 81 16:32:31 -257.476981 0.000000 BFGS: 82 16:32:31 -257.476982 0.000000 BFGS: 83 16:32:31 -257.476982 0.000000 Minimization converged after 83 steps. Maximum force component: 2.711201275238742e-09 eV/Angstrom Maximum stress component: 2.3966873661277116e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', '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'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [7.04990109e-49 5.95311223e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.58175089e-52 0.00000000e+00] [5.00000000e-01 7.93748298e-34 5.00000000e-01] [1.81669204e-49 5.00000000e-01 5.00000000e-01] [1.93505414e-01 1.93505414e-01 6.07919968e-34] [8.06494586e-01 8.06494586e-01 0.00000000e+00] [8.06494586e-01 1.93505414e-01 1.01319995e-34] [1.93505414e-01 8.06494586e-01 0.00000000e+00] [6.93505414e-01 6.93505414e-01 5.00000000e-01] [3.06494586e-01 3.06494586e-01 5.00000000e-01] [3.06494586e-01 6.93505414e-01 5.00000000e-01] [6.93505414e-01 3.06494586e-01 5.00000000e-01] [1.52106267e-33 7.32641780e-01 6.94696330e-01] [1.51438586e-33 2.67358220e-01 6.94696330e-01] [2.67358220e-01 0.00000000e+00 6.94696330e-01] [7.32641780e-01 0.00000000e+00 6.94696330e-01] [0.00000000e+00 7.32641780e-01 3.05303670e-01] [0.00000000e+00 2.67358220e-01 3.05303670e-01] [7.32641780e-01 8.92966835e-34 3.05303670e-01] [2.67358220e-01 4.16717856e-33 3.05303670e-01] [5.00000000e-01 2.32641780e-01 1.94696330e-01] [5.00000000e-01 7.67358220e-01 1.94696330e-01] [7.67358220e-01 5.00000000e-01 1.94696330e-01] [2.32641780e-01 5.00000000e-01 1.94696330e-01] [5.00000000e-01 2.32641780e-01 8.05303670e-01] [5.00000000e-01 7.67358220e-01 8.05303670e-01] [2.32641780e-01 5.00000000e-01 8.05303670e-01] [7.67358220e-01 5.00000000e-01 8.05303670e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01]] cellpar = Cell([[7.764395639546727, 9.580349529298888e-36, 6.926622282934507e-32], [5.048587944858585e-36, 7.764395639546726, -2.20807374450055e-17], [-1.2596603573111287e-32, -2.2112048611594272e-17, 7.6033558840577395]]) forces = [[ 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] [ 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] [ 2.71120128e-09 2.71120128e-09 -5.68457719e-26] [-2.71120128e-09 -2.71120128e-09 -4.14252997e-26] [-2.71120128e-09 2.71120128e-09 3.52833577e-26] [ 2.71120128e-09 -2.71120128e-09 -4.14252997e-26] [ 2.71120128e-09 2.71120128e-09 -8.14135397e-26] [-2.71120128e-09 -2.71120128e-09 5.68457719e-26] [-2.71120128e-09 2.71120128e-09 4.14252997e-26] [ 2.71120128e-09 -2.71120128e-09 9.06264527e-26] [-1.56800721e-26 3.90456906e-10 9.84280565e-10] [-1.34358618e-25 -3.90456906e-10 9.84280565e-10] [-3.90456906e-10 7.96906490e-26 9.84280565e-10] [ 3.90456906e-10 6.54556254e-27 9.84280565e-10] [-4.85469733e-26 3.90456906e-10 -9.84280565e-10] [ 2.50881154e-26 -3.90456906e-10 -9.84280565e-10] [ 3.90456906e-10 5.30387115e-26 -9.84280565e-10] [-3.90456906e-10 2.79505961e-26 -9.84280565e-10] [-1.63041976e-42 3.90456906e-10 9.84280565e-10] [-9.78534501e-26 -3.90456906e-10 9.84280565e-10] [-3.90456906e-10 4.73137501e-26 9.84280565e-10] [ 3.90456906e-10 -2.86248073e-27 9.84280565e-10] [ 7.29245854e-26 3.90456906e-10 -9.84280565e-10] [ 1.88160865e-26 -3.90456906e-10 -9.84280565e-10] [ 3.90456906e-10 2.77913454e-26 -9.84280565e-10] [-3.90456906e-10 2.16785673e-26 -9.84280565e-10] [ 1.56800721e-27 -1.56800721e-26 4.45916942e-44] [-3.13601442e-27 3.13601442e-27 -8.91833883e-45] [ 9.80004508e-28 3.13601442e-27 -3.83871373e-28] [-7.84003606e-27 3.13601442e-27 -1.82338902e-27] [ 1.56800721e-27 2.03840938e-26 1.91935687e-27] [ 1.13680523e-26 -3.34911949e-45 1.15161412e-27] [ 1.56800721e-26 -2.79093291e-46 9.59678433e-29] [-4.90002254e-27 1.25440577e-26 -3.56733553e-44]] stress = [ 7.73356228e-11 7.73356228e-11 2.39668737e-10 6.70069203e-26 -4.37862138e-28 -1.27472762e-43] energy per atom = -6.33549422916022 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0