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 10:50:37 -97.950687 6.6892 BFGS: 1 10:50:37 -99.033322 6.5110 BFGS: 2 10:50:37 -100.116145 6.3380 BFGS: 3 10:50:37 -101.198021 6.1913 BFGS: 4 10:50:37 -102.281208 6.0887 BFGS: 5 10:50:37 -103.368176 5.9591 BFGS: 6 10:50:37 -104.464054 5.8329 BFGS: 7 10:50:37 -105.565582 5.7098 BFGS: 8 10:50:37 -106.673839 5.5902 BFGS: 9 10:50:37 -107.789716 5.4749 BFGS: 10 10:50:37 -108.914105 5.3652 BFGS: 11 10:50:37 -110.046021 5.2627 BFGS: 12 10:50:38 -111.191941 5.1690 BFGS: 13 10:50:38 -112.358418 5.0855 BFGS: 14 10:50:38 -113.552637 5.0127 BFGS: 15 10:50:38 -114.782475 4.9501 BFGS: 16 10:50:38 -116.056405 4.8965 BFGS: 17 10:50:38 -117.383425 4.8493 BFGS: 18 10:50:39 -118.753087 4.8058 BFGS: 19 10:50:39 -120.166907 4.7618 BFGS: 20 10:50:39 -121.631120 4.7956 BFGS: 21 10:50:39 -123.147772 4.8086 BFGS: 22 10:50:39 -124.946165 6.8371 BFGS: 23 10:50:39 -126.716656 0.7861 BFGS: 24 10:50:39 -126.731593 0.6655 BFGS: 25 10:50:39 -126.743766 0.8207 BFGS: 26 10:50:39 -126.811705 1.1503 BFGS: 27 10:50:39 -126.863541 1.1385 BFGS: 28 10:50:39 -126.906358 0.9634 BFGS: 29 10:50:39 -126.941208 0.7865 BFGS: 30 10:50:39 -126.966367 0.5841 BFGS: 31 10:50:39 -126.984025 0.3776 BFGS: 32 10:50:39 -126.994055 0.1860 BFGS: 33 10:50:39 -126.996868 0.1232 BFGS: 34 10:50:40 -126.997004 0.1204 BFGS: 35 10:50:40 -126.998074 0.0646 BFGS: 36 10:50:40 -126.997920 0.1178 BFGS: 37 10:50:40 -126.998681 0.0982 BFGS: 38 10:50:40 -126.999370 0.0820 BFGS: 39 10:50:40 -127.001204 0.0504 BFGS: 40 10:50:40 -127.004919 0.1522 BFGS: 41 10:50:40 -127.006811 0.0984 BFGS: 42 10:50:40 -127.008761 0.0423 BFGS: 43 10:50:40 -127.009472 0.0124 BFGS: 44 10:50:40 -127.009567 0.0084 BFGS: 45 10:50:40 -127.009615 0.0047 BFGS: 46 10:50:40 -127.009624 0.0022 BFGS: 47 10:50:40 -127.009625 0.0003 BFGS: 48 10:50:41 -127.009625 0.0000 BFGS: 49 10:50:41 -127.009624 0.0000 BFGS: 50 10:50:41 -127.009624 0.0000 BFGS: 51 10:50:41 -127.009624 0.0000 Minimization converged after 51 steps. Maximum force component: 5.29544570424587e-10 eV/Angstrom Maximum stress component: 5.71711767305553e-11 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 = [[1.91802561e-34 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [5.00000000e-01 1.71835144e-33 7.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [2.12867420e-34 0.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [0.00000000e+00 1.71835144e-33 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [8.31678460e-01 3.31678460e-01 1.46071342e-34] [1.68321540e-01 6.68321540e-01 0.00000000e+00] [6.68321540e-01 8.31678460e-01 0.00000000e+00] [3.31678460e-01 1.68321540e-01 0.00000000e+00] [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] [3.30677244e-48 5.72783812e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.379844624558604, -8.584023500743331e-36, -1.0628651774639005e-33], [-6.94386098624289e-36, 5.3798446245586025, -1.0397785023213474e-17], [-1.4869202178267134e-32, -1.4724958409393678e-17, 7.910914954753663]]) forces = [[ 2.65246819e-31 5.80797201e-48 -3.12030577e-30] [-3.97870228e-31 -1.16159440e-47 6.24061153e-30] [ 1.32623409e-31 2.17798950e-47 -1.17011466e-29] [-2.65246819e-31 2.65246819e-31 5.46053509e-30] [-1.32623409e-31 -2.65246819e-31 -6.24061153e-29] [ 6.63117047e-32 2.65246819e-31 -4.99248923e-29] [ 1.32623409e-31 -2.32318880e-47 1.24812231e-29] [ 1.98935114e-31 1.39391328e-46 -7.48873384e-29] [ 5.29544570e-10 5.29544570e-10 -1.02327145e-27] [-5.29544570e-10 -5.29544570e-10 1.02346647e-27] [-5.29544570e-10 5.29544570e-10 -1.02346647e-27] [ 5.29544570e-10 -5.29544570e-10 1.02346647e-27] [-5.29544570e-10 5.29544570e-10 -1.02346647e-27] [ 5.29544570e-10 -5.29544570e-10 1.02327145e-27] [ 5.29544570e-10 5.29544570e-10 -1.02346647e-27] [-5.29544570e-10 -5.29544570e-10 1.02346647e-27] [ 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 = [-4.67922410e-11 -4.67922410e-11 -5.71711767e-11 -1.22828206e-26 7.41419452e-32 1.16179617e-47] energy per atom = -6.249050911017271 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0