element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB3C_tI20_140_b_ah_c Parameter names: ['a', 'c/a', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0809', '1.4329351', '0.77677747'] 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 = [[0. 0.5 0.25 ] [0. 0. 0.25 ] [0.77677747 0.27677747 0. ] [0. 0. 0. ]] spacegroup = 140 cell = [[5.0809, 0, 0], [0, 5.0809, 0], [0, 0, 7.2806]] ========================================= Step Time Energy fmax BFGS: 0 16:32:22 -97.950687 6.689153 BFGS: 1 16:32:22 -99.033322 6.511028 BFGS: 2 16:32:22 -100.116145 6.337996 BFGS: 3 16:32:22 -101.198021 6.191287 BFGS: 4 16:32:22 -102.281208 6.088687 BFGS: 5 16:32:22 -103.368176 5.959075 BFGS: 6 16:32:22 -104.464054 5.832884 BFGS: 7 16:32:22 -105.565582 5.709848 BFGS: 8 16:32:22 -106.673839 5.590228 BFGS: 9 16:32:22 -107.789716 5.474886 BFGS: 10 16:32:22 -108.914105 5.365179 BFGS: 11 16:32:22 -110.046021 5.262659 BFGS: 12 16:32:22 -111.191941 5.169022 BFGS: 13 16:32:22 -112.358418 5.085510 BFGS: 14 16:32:22 -113.552637 5.012660 BFGS: 15 16:32:22 -114.782475 4.950109 BFGS: 16 16:32:22 -116.056405 4.896470 BFGS: 17 16:32:22 -117.383425 4.849304 BFGS: 18 16:32:22 -118.753087 4.805784 BFGS: 19 16:32:23 -120.166907 4.761763 BFGS: 20 16:32:23 -121.631120 4.795599 BFGS: 21 16:32:23 -123.147772 4.808631 BFGS: 22 16:32:23 -124.946165 6.837094 BFGS: 23 16:32:23 -126.716656 0.786145 BFGS: 24 16:32:23 -126.731593 0.665517 BFGS: 25 16:32:23 -126.743766 0.820728 BFGS: 26 16:32:23 -126.811705 1.150327 BFGS: 27 16:32:23 -126.863541 1.138475 BFGS: 28 16:32:23 -126.906358 0.963406 BFGS: 29 16:32:23 -126.941208 0.786527 BFGS: 30 16:32:23 -126.966367 0.584128 BFGS: 31 16:32:23 -126.984025 0.377564 BFGS: 32 16:32:23 -126.994055 0.185969 BFGS: 33 16:32:23 -126.996868 0.123236 BFGS: 34 16:32:23 -126.997004 0.120377 BFGS: 35 16:32:23 -126.998074 0.064576 BFGS: 36 16:32:23 -126.997920 0.117807 BFGS: 37 16:32:23 -126.998681 0.098171 BFGS: 38 16:32:23 -126.999370 0.082000 BFGS: 39 16:32:23 -127.001204 0.050428 BFGS: 40 16:32:23 -127.004919 0.152239 BFGS: 41 16:32:23 -127.006811 0.098359 BFGS: 42 16:32:23 -127.008761 0.042344 BFGS: 43 16:32:23 -127.009472 0.012396 BFGS: 44 16:32:24 -127.009567 0.008395 BFGS: 45 16:32:24 -127.009615 0.004659 BFGS: 46 16:32:24 -127.009624 0.002226 BFGS: 47 16:32:24 -127.009625 0.000269 BFGS: 48 16:32:24 -127.009625 0.000013 BFGS: 49 16:32:24 -127.009624 0.000002 BFGS: 50 16:32:24 -127.009624 0.000000 BFGS: 51 16:32:25 -127.009624 0.000000 Minimization converged after 51 steps. Maximum force component: 1.470848608236414e-09 eV/Angstrom Maximum stress component: 1.7326234408904792e-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 = [[2.48361437e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [9.18796289e-34 0.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [8.31678460e-01 3.31678460e-01 0.00000000e+00] [1.68321540e-01 6.68321540e-01 0.00000000e+00] [6.68321540e-01 8.31678460e-01 0.00000000e+00] [3.31678460e-01 1.68321540e-01 7.79047159e-34] [1.68321540e-01 3.31678460e-01 5.00000000e-01] [8.31678460e-01 6.68321540e-01 5.00000000e-01] [3.31678460e-01 8.31678460e-01 5.00000000e-01] [6.68321540e-01 1.68321540e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.35917776e-49 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.94761790e-33]] cellpar = Cell([[5.379844624190165, -4.179210140718794e-36, -3.3399992410702427e-32], [-7.765749799474722e-36, 5.379844624190163, -4.1814518518670824e-17], [1.099163870622947e-32, -5.864933667497982e-17, 7.910914956243524]]) forces = [[-1.51740296e-62 8.09657954e-47 -1.09210702e-29] [-1.30063111e-62 6.93992532e-47 -9.36091730e-30] [-2.60126222e-62 1.38798506e-46 -1.87218346e-29] [ 1.51740296e-62 -8.09657954e-47 1.09210702e-29] [-5.30493638e-31 -1.85064675e-46 2.49624461e-29] [-5.30493638e-31 -1.32623409e-31 2.49624461e-29] [-7.65762052e-67 5.30493638e-31 -4.12322987e-48] [-3.46844534e-62 6.63117047e-31 -2.49624461e-29] [ 1.47084861e-09 1.47084861e-09 -1.14535344e-26] [-1.47084861e-09 -1.47084861e-09 1.14535344e-26] [-1.47084861e-09 1.47084861e-09 -1.14823972e-26] [ 1.47084861e-09 -1.47084861e-09 1.14822022e-26] [-1.47084861e-09 1.47084861e-09 -1.14539244e-26] [ 1.47084861e-09 -1.47084861e-09 1.14539244e-26] [ 1.47084861e-09 1.47084861e-09 -1.14820072e-26] [-1.47084861e-09 -1.47084861e-09 1.14820072e-26] [ 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 = [-1.73262344e-10 -1.73262344e-10 6.48791069e-11 -9.77392479e-27 4.35654548e-43 -2.36177915e-58] energy per atom = -6.249050911015875 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0