element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_95_bcd_d Parameter names: ['a', 'c/a', 'y1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6107', '3.3077841', '0.15738782', '0.25956662', '0.84976749', '0.25861779', '0.13154259', '0.58560526', '0.03185818', '0.097049837'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0.15738782 0. ] [0.25956662 0.25956662 0.625 ] [0.84976749 0.25861779 0.13154259] [0.58560526 0.03185818 0.09704984]] spacegroup = 95 cell = [[4.6107, 0, 0], [0, 4.6107, 0], [0, 0, 15.2512]] ========================================= Step Time Energy fmax BFGS: 0 15:42:28 -142.762212 3.7367 BFGS: 1 15:42:28 -143.612902 2.0856 BFGS: 2 15:42:28 -144.426299 1.9624 BFGS: 3 15:42:29 -145.041622 1.8359 BFGS: 4 15:42:29 -145.583333 1.6572 BFGS: 5 15:42:29 -146.026552 1.5437 BFGS: 6 15:42:30 -146.192463 3.0391 BFGS: 7 15:42:30 -146.360686 1.6798 BFGS: 8 15:42:30 -146.492568 1.1859 BFGS: 9 15:42:31 -146.597507 0.6046 BFGS: 10 15:42:32 -146.682927 0.5323 BFGS: 11 15:42:33 -146.710608 0.6191 BFGS: 12 15:42:34 -146.720097 0.4726 BFGS: 13 15:42:34 -146.745997 0.4861 BFGS: 14 15:42:36 -146.771835 0.7501 BFGS: 15 15:42:37 -146.795506 0.8036 BFGS: 16 15:42:37 -146.818057 0.7040 BFGS: 17 15:42:40 -146.838352 0.4764 BFGS: 18 15:42:41 -146.855086 0.2724 BFGS: 19 15:42:44 -146.869104 0.4320 BFGS: 20 15:42:45 -146.882484 0.5479 BFGS: 21 15:42:47 -146.896347 0.6227 BFGS: 22 15:42:49 -146.910899 0.6674 BFGS: 23 15:42:50 -146.925446 0.6898 BFGS: 24 15:42:52 -146.939626 0.6968 BFGS: 25 15:42:54 -146.954887 0.6921 BFGS: 26 15:42:55 -146.970003 0.6771 BFGS: 27 15:42:56 -146.984838 0.6583 BFGS: 28 15:42:58 -146.999263 0.6327 BFGS: 29 15:42:59 -147.013310 0.6063 BFGS: 30 15:43:01 -147.026918 0.5745 BFGS: 31 15:43:03 -147.040185 0.5447 BFGS: 32 15:43:04 -147.053033 0.5086 BFGS: 33 15:43:06 -147.065618 0.4781 BFGS: 34 15:43:08 -147.077773 0.4378 BFGS: 35 15:43:09 -147.089769 0.4095 BFGS: 36 15:43:11 -147.101243 0.3629 BFGS: 37 15:43:13 -147.112704 0.3404 BFGS: 38 15:43:14 -147.123683 0.3170 BFGS: 39 15:43:15 -147.134768 0.2422 BFGS: 40 15:43:16 -147.148061 0.2623 BFGS: 41 15:43:17 -147.150679 0.9748 BFGS: 42 15:43:18 -147.178006 0.3951 BFGS: 43 15:43:19 -147.193543 0.2260 BFGS: 44 15:43:19 -147.203843 0.2379 BFGS: 45 15:43:20 -147.211335 0.2983 BFGS: 46 15:43:21 -147.216960 0.3481 BFGS: 47 15:43:22 -147.221274 0.3735 BFGS: 48 15:43:22 -147.224686 0.3674 BFGS: 49 15:43:22 -147.227534 0.3200 BFGS: 50 15:43:23 -147.232365 0.2101 BFGS: 51 15:43:24 -147.234988 0.0678 BFGS: 52 15:43:25 -147.236091 0.0612 BFGS: 53 15:43:27 -147.240500 0.1668 BFGS: 54 15:43:27 -147.241199 0.0892 BFGS: 55 15:43:28 -147.241969 0.0662 BFGS: 56 15:43:30 -147.244505 0.1485 BFGS: 57 15:43:31 -147.246373 0.1181 BFGS: 58 15:43:32 -147.249844 0.0956 BFGS: 59 15:43:33 -147.252529 0.1066 BFGS: 60 15:43:35 -147.254768 0.1085 BFGS: 61 15:43:36 -147.256685 0.1016 BFGS: 62 15:43:37 -147.259236 0.1182 BFGS: 63 15:43:39 -147.263420 0.1541 BFGS: 64 15:43:40 -147.270265 0.1724 BFGS: 65 15:43:41 -147.276553 0.1892 BFGS: 66 15:43:42 -147.279645 0.1585 BFGS: 67 15:43:43 -147.281386 0.1120 BFGS: 68 15:43:44 -147.282381 0.1127 BFGS: 69 15:43:46 -147.282911 0.1150 BFGS: 70 15:43:47 -147.283260 0.1232 BFGS: 71 15:43:48 -147.283427 0.1284 BFGS: 72 15:43:49 -147.283610 0.1428 BFGS: 73 15:43:51 -147.283627 0.1473 BFGS: 74 15:43:53 -147.283749 0.1610 BFGS: 75 15:43:54 -147.283952 0.1761 BFGS: 76 15:43:56 -147.284486 0.2011 BFGS: 77 15:43:57 -147.285666 0.2363 BFGS: 78 15:43:59 -147.288550 0.2894 BFGS: 79 15:44:00 -147.295016 0.3581 BFGS: 80 15:44:01 -147.307401 0.4167 BFGS: 81 15:44:03 -147.322946 0.5030 BFGS: 82 15:44:04 -147.342377 0.5141 BFGS: 83 15:44:05 -147.362677 0.3123 BFGS: 84 15:44:06 -147.370548 0.3267 BFGS: 85 15:44:07 -147.376190 0.1453 BFGS: 86 15:44:09 -147.377702 0.2685 BFGS: 87 15:44:10 -147.379601 0.0924 BFGS: 88 15:44:10 -147.380132 0.0170 BFGS: 89 15:44:11 -147.380104 0.0120 BFGS: 90 15:44:12 -147.380091 0.0017 BFGS: 91 15:44:13 -147.380083 0.0008 BFGS: 92 15:44:14 -147.380083 0.0003 BFGS: 93 15:44:15 -147.380083 0.0001 BFGS: 94 15:44:16 -147.380083 0.0000 BFGS: 95 15:44:18 -147.380083 0.0000 BFGS: 96 15:44:19 -147.380083 0.0000 BFGS: 97 15:44:20 -147.380083 0.0000 BFGS: 98 15:44:20 -147.380083 0.0000 BFGS: 99 15:44:21 -147.380083 0.0000 Minimization converged after 99 steps. Maximum force component: 4.485689435753794e-09 eV/Angstrom Maximum stress component: 2.661630549027835e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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 = [[0.5 0.01769914 0. ] [0.5 0.98230086 0.5 ] [0.98230086 0.5 0.75 ] [0.01769914 0.5 0.25 ] [0.32709378 0.32709378 0.625 ] [0.67290622 0.67290622 0.125 ] [0.67290622 0.32709378 0.375 ] [0.32709378 0.67290622 0.875 ] [0.76527552 0.21345492 0.12919566] [0.23472448 0.78654508 0.62919566] [0.78654508 0.76527552 0.87919566] [0.21345492 0.23472448 0.37919566] [0.23472448 0.21345492 0.87080434] [0.76527552 0.78654508 0.37080434] [0.21345492 0.76527552 0.12080434] [0.78654508 0.23472448 0.62080434] [0.50516943 0.97561162 0.09549776] [0.49483057 0.02438838 0.59549776] [0.02438838 0.50516943 0.84549776] [0.97561162 0.49483057 0.34549776] [0.49483057 0.97561162 0.90450224] [0.50516943 0.02438838 0.40450224] [0.97561162 0.50516943 0.15450224] [0.02438838 0.49483057 0.65450224]] cellpar = Cell([[4.429911479477603, -6.733334633005565e-36, -3.6326925986965446e-36], [2.2887425001103762e-35, 4.429911479477604, -7.155869812461635e-18], [-1.7729977656718803e-35, -3.63409365085096e-17, 16.751637424552722]]) forces = [[-8.73645995e-31 1.09731805e-09 -1.77255576e-27] [ 8.73645995e-31 -1.09731805e-09 1.77255576e-27] [-1.09731805e-09 -3.27617248e-31 2.64294237e-29] [ 1.09731805e-09 8.73645995e-31 -2.64294237e-29] [ 3.78060712e-12 3.78060712e-12 -5.89658617e-29] [-3.78060712e-12 -3.78060712e-12 6.10701421e-30] [-3.78060712e-12 3.78060712e-12 7.31812570e-29] [ 3.78060712e-12 -3.78060712e-12 -2.03224095e-29] [-3.20690901e-09 -1.83806707e-09 -2.36037964e-09] [ 3.20690901e-09 1.83806707e-09 -2.36037964e-09] [ 1.83806707e-09 -3.20690901e-09 -2.36037964e-09] [-1.83806707e-09 3.20690901e-09 -2.36037964e-09] [ 3.20690901e-09 -1.83806707e-09 2.36037964e-09] [-3.20690901e-09 1.83806707e-09 2.36037964e-09] [-1.83806707e-09 -3.20690901e-09 2.36037964e-09] [ 1.83806707e-09 3.20690901e-09 2.36037964e-09] [ 4.48568944e-09 -7.70832839e-10 7.48199250e-10] [-4.48568944e-09 7.70832839e-10 7.48199250e-10] [ 7.70832839e-10 4.48568944e-09 7.48199250e-10] [-7.70832839e-10 -4.48568944e-09 7.48199250e-10] [-4.48568944e-09 -7.70832839e-10 -7.48199250e-10] [ 4.48568944e-09 7.70832839e-10 -7.48199250e-10] [-7.70832839e-10 4.48568944e-09 -7.48199250e-10] [ 7.70832839e-10 -4.48568944e-09 -7.48199250e-10]] stress = [ 2.66163055e-10 2.66163055e-10 2.20566094e-10 -7.59266924e-26 -1.06303636e-32 3.28272761e-48] energy per atom = -6.044830184614498 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0