element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_126_f2hi_k Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.2139', '0.44264707', '0.14765796', '0.86682448', '0.54461098', '0.14017105', '0.45438195', '0.46837408'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.89765796 0.89765796 0. ] [0.61682448 0.61682448 0. ] [0.29461098 0. 0. ] [0.89017105 0.20438195 0.21837408]] spacegroup = 126 cell = [[11.2139, 0, 0], [0, 11.2139, 0], [0, 0, 4.9638]] ========================================= Step Time Energy fmax BFGS: 0 17:25:33 -267.538546 7.744764 BFGS: 1 17:25:34 -270.216240 1.553532 BFGS: 2 17:25:35 -270.927461 1.163552 BFGS: 3 17:25:36 -271.705858 2.039592 BFGS: 4 17:25:36 -272.240489 1.798666 BFGS: 5 17:25:37 -272.485535 0.571428 BFGS: 6 17:25:37 -272.558020 0.360549 BFGS: 7 17:25:38 -272.614445 0.383170 BFGS: 8 17:25:38 -272.631832 0.430917 BFGS: 9 17:25:39 -272.643123 0.367596 BFGS: 10 17:25:39 -272.659441 0.308277 BFGS: 11 17:25:40 -272.664890 0.317932 BFGS: 12 17:25:41 -272.673088 0.345414 BFGS: 13 17:25:41 -272.683165 0.382130 BFGS: 14 17:25:42 -272.694144 0.385821 BFGS: 15 17:25:42 -272.706569 0.382367 BFGS: 16 17:25:43 -272.719755 0.372636 BFGS: 17 17:25:43 -272.732952 0.358915 BFGS: 18 17:25:44 -272.746708 0.343700 BFGS: 19 17:25:44 -272.760420 0.326891 BFGS: 20 17:25:45 -272.773959 0.309112 BFGS: 21 17:25:46 -272.787223 0.290674 BFGS: 22 17:25:46 -272.799384 0.270163 BFGS: 23 17:25:47 -272.811865 0.250744 BFGS: 24 17:25:47 -272.823800 0.226616 BFGS: 25 17:25:48 -272.835152 0.209649 BFGS: 26 17:25:48 -272.845926 0.190939 BFGS: 27 17:25:49 -272.855981 0.171270 BFGS: 28 17:25:50 -272.865351 0.160003 BFGS: 29 17:25:51 -272.873978 0.148390 BFGS: 30 17:25:51 -272.881795 0.135100 BFGS: 31 17:25:52 -272.888715 0.119807 BFGS: 32 17:25:54 -272.894642 0.102044 BFGS: 33 17:25:54 -272.899464 0.081281 BFGS: 34 17:25:56 -272.902739 0.055536 BFGS: 35 17:25:56 -272.904964 0.054896 BFGS: 36 17:25:57 -272.905359 0.062871 BFGS: 37 17:25:58 -272.905500 0.063993 BFGS: 38 17:25:59 -272.907478 0.086875 BFGS: 39 17:25:59 -272.908592 0.113533 BFGS: 40 17:26:00 -272.910976 0.145284 BFGS: 41 17:26:01 -272.913454 0.124997 BFGS: 42 17:26:02 -272.915857 0.086302 BFGS: 43 17:26:02 -272.918098 0.054224 BFGS: 44 17:26:03 -272.919159 0.048710 BFGS: 45 17:26:04 -272.919881 0.036975 BFGS: 46 17:26:04 -272.920301 0.017333 BFGS: 47 17:26:05 -272.920518 0.006861 BFGS: 48 17:26:05 -272.920531 0.003770 BFGS: 49 17:26:06 -272.920534 0.000494 BFGS: 50 17:26:07 -272.920532 0.000088 BFGS: 51 17:26:07 -272.920533 0.000010 BFGS: 52 17:26:08 -272.920533 0.000001 BFGS: 53 17:26:09 -272.920533 0.000000 BFGS: 54 17:26:10 -272.920533 0.000000 BFGS: 55 17:26:11 -272.920533 0.000000 Minimization converged after 55 steps. Maximum force component: 6.740173841592794e-10 eV/Angstrom Maximum stress component: 3.92357154409737e-11 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[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] [8.86691542e-01 8.86691542e-01 0.00000000e+00] [1.13308458e-01 1.13308458e-01 1.69115412e-32] [1.13308458e-01 8.86691542e-01 8.09221414e-34] [8.86691542e-01 1.13308458e-01 0.00000000e+00] [6.13308458e-01 6.13308458e-01 5.00000000e-01] [3.86691542e-01 3.86691542e-01 5.00000000e-01] [3.86691542e-01 6.13308458e-01 5.00000000e-01] [6.13308458e-01 3.86691542e-01 5.00000000e-01] [6.26147191e-01 6.26147191e-01 0.00000000e+00] [3.73852809e-01 3.73852809e-01 0.00000000e+00] [3.73852809e-01 6.26147191e-01 1.15339028e-32] [6.26147191e-01 3.73852809e-01 0.00000000e+00] [8.73852809e-01 8.73852809e-01 5.00000000e-01] [1.26147191e-01 1.26147191e-01 5.00000000e-01] [1.26147191e-01 8.73852809e-01 5.00000000e-01] [8.73852809e-01 1.26147191e-01 5.00000000e-01] [2.87685827e-01 1.30963010e-32 0.00000000e+00] [7.12314173e-01 1.61777173e-32 1.92643306e-32] [3.38614159e-33 2.87685827e-01 2.07999875e-32] [3.38489967e-33 7.12314173e-01 8.44937051e-33] [2.12314173e-01 5.00000000e-01 5.00000000e-01] [7.87685827e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.12314173e-01 5.00000000e-01] [5.00000000e-01 7.87685827e-01 5.00000000e-01] [8.89912188e-01 2.14804939e-01 2.31456128e-01] [1.10087812e-01 7.85195061e-01 2.31456128e-01] [7.85195061e-01 8.89912188e-01 2.31456128e-01] [2.14804939e-01 1.10087812e-01 2.31456128e-01] [1.10087812e-01 2.14804939e-01 7.68543872e-01] [8.89912188e-01 7.85195061e-01 7.68543872e-01] [2.14804939e-01 8.89912188e-01 7.68543872e-01] [7.85195061e-01 1.10087812e-01 7.68543872e-01] [6.10087812e-01 2.85195061e-01 2.68543872e-01] [3.89912188e-01 7.14804939e-01 2.68543872e-01] [7.14804939e-01 6.10087812e-01 2.68543872e-01] [2.85195061e-01 3.89912188e-01 2.68543872e-01] [3.89912188e-01 2.85195061e-01 7.31456128e-01] [6.10087812e-01 7.14804939e-01 7.31456128e-01] [2.85195061e-01 6.10087812e-01 7.31456128e-01] [7.14804939e-01 3.89912188e-01 7.31456128e-01]] cellpar = Cell([[11.32827579029556, 1.2507869480357827e-36, 2.90855891308954e-38], [-9.035025881022534e-36, 11.328275790295562, 1.0968280195627833e-19], [-1.074855340439951e-36, 4.7585880408923e-20, 4.819457404954683]]) forces = [[ 5.71931769e-28 1.42982942e-28 -1.21660209e-28] [ 2.85965885e-28 1.65324027e-28 2.43320418e-28] [-4.29019073e-64 5.71931769e-28 -1.21660209e-28] [-1.42982942e-28 5.71931769e-28 -1.21660209e-28] [-5.71931769e-28 -1.42982942e-28 -7.60376306e-30] [ 1.41171223e-64 -1.42982942e-28 -1.21660209e-28] [-3.57457356e-28 8.57897654e-28 -9.12451567e-29] [ 2.67092077e-65 -1.18246718e-48 -1.19759268e-28] [-4.84457370e-10 -4.84457370e-10 -1.26350829e-28] [ 4.84457370e-10 4.84457370e-10 9.59357772e-29] [ 4.84457370e-10 -4.84457370e-10 -9.87871883e-29] [-4.84457370e-10 4.84457370e-10 4.69062042e-30] [ 4.84457370e-10 4.84457370e-10 9.59357772e-29] [-4.84457370e-10 -4.84457370e-10 -1.87180934e-28] [-4.84457370e-10 4.84457370e-10 -4.47338395e-29] [ 4.84457370e-10 -4.84457370e-10 -4.69062042e-30] [ 1.32453552e-10 1.32453552e-10 1.28244377e-30] [-1.32453552e-10 -1.32453552e-10 -1.22942653e-28] [-1.32453552e-10 1.32453552e-10 -3.95877827e-29] [ 1.32453552e-10 -1.32453552e-10 3.63698183e-28] [-1.32453552e-10 -1.32453552e-10 2.42037974e-28] [ 1.32453552e-10 1.32453552e-10 1.22942653e-28] [ 1.32453552e-10 -1.32453552e-10 2.06157717e-28] [-1.32453552e-10 1.32453552e-10 1.22942653e-28] [ 1.35793288e-10 -8.93643389e-30 -3.80188153e-30] [-1.35793288e-10 -4.46821695e-30 5.70282230e-30] [ 1.78728678e-29 1.35793288e-10 3.64309427e-31] [-1.78728678e-29 -1.35793288e-10 -2.26525019e-30] [-1.35793288e-10 -1.50120900e-47 -1.90094077e-30] [ 1.35793288e-10 -6.70232542e-30 -5.70282230e-30] [-1.78728678e-29 -1.35793288e-10 5.86160956e-31] [ 1.78728678e-29 1.35793288e-10 2.26525019e-30] [ 5.29063188e-10 -5.76235007e-10 -6.74017384e-10] [-5.29063188e-10 5.76235007e-10 -6.74017384e-10] [ 5.76235007e-10 5.29063188e-10 -6.74017384e-10] [-5.76235007e-10 -5.29063188e-10 -6.74017384e-10] [-5.29063188e-10 -5.76235007e-10 6.74017384e-10] [ 5.29063188e-10 5.76235007e-10 6.74017384e-10] [-5.76235007e-10 5.29063188e-10 6.74017384e-10] [ 5.76235007e-10 -5.29063188e-10 6.74017384e-10] [-5.29063188e-10 5.76235007e-10 6.74017384e-10] [ 5.29063188e-10 -5.76235007e-10 6.74017384e-10] [-5.76235007e-10 -5.29063188e-10 6.74017384e-10] [ 5.76235007e-10 5.29063188e-10 6.74017384e-10] [ 5.29063188e-10 5.76235007e-10 -6.74017384e-10] [-5.29063188e-10 -5.76235007e-10 -6.74017384e-10] [ 5.76235007e-10 -5.29063188e-10 -6.74017384e-10] [-5.76235007e-10 5.29063188e-10 -6.74017384e-10]] stress = [-1.07762137e-11 -1.07762137e-11 3.92357154e-11 -6.46195356e-29 -3.98716225e-48 1.03243077e-63] energy per atom = -5.589837809563151 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0