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_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_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 12:14:21 -863.843306 8.359444 BFGS: 1 12:14:22 -868.626074 4.420272 BFGS: 2 12:14:22 -871.201313 1.751090 BFGS: 3 12:14:22 -871.873668 0.508353 BFGS: 4 12:14:22 -871.946238 0.443696 BFGS: 5 12:14:23 -871.975769 0.416057 BFGS: 6 12:14:24 -871.994852 0.413419 BFGS: 7 12:14:25 -872.027756 0.419321 BFGS: 8 12:14:25 -872.055093 0.427387 BFGS: 9 12:14:27 -872.084642 0.430485 BFGS: 10 12:14:27 -872.117875 0.427798 BFGS: 11 12:14:29 -872.158312 0.421141 BFGS: 12 12:14:30 -872.191063 0.411415 BFGS: 13 12:14:30 -872.224365 0.417425 BFGS: 14 12:14:30 -872.257631 0.437521 BFGS: 15 12:14:31 -872.291195 0.448845 BFGS: 16 12:14:31 -872.331980 0.453076 BFGS: 17 12:14:32 -872.366577 0.451598 BFGS: 18 12:14:32 -872.400329 0.445103 BFGS: 19 12:14:33 -872.430950 0.434332 BFGS: 20 12:14:33 -872.462511 0.419975 BFGS: 21 12:14:33 -872.493310 0.402250 BFGS: 22 12:14:33 -872.519835 0.381638 BFGS: 23 12:14:33 -872.552503 0.358294 BFGS: 24 12:14:33 -872.576282 0.333120 BFGS: 25 12:14:34 -872.597487 0.305742 BFGS: 26 12:14:34 -872.621345 0.276364 BFGS: 27 12:14:34 -872.633125 0.245295 BFGS: 28 12:14:34 -872.647895 0.212453 BFGS: 29 12:14:34 -872.660404 0.177828 BFGS: 30 12:14:34 -872.673353 0.141584 BFGS: 31 12:14:35 -872.680871 0.103404 BFGS: 32 12:14:35 -872.690962 0.063167 BFGS: 33 12:14:36 -872.693315 0.044719 BFGS: 34 12:14:36 -872.693669 0.046099 BFGS: 35 12:14:36 -872.693688 0.045745 BFGS: 36 12:14:37 -872.693858 0.041017 BFGS: 37 12:14:37 -872.693981 0.036181 BFGS: 38 12:14:38 -872.694289 0.031114 BFGS: 39 12:14:38 -872.694707 0.026469 BFGS: 40 12:14:38 -872.695035 0.013802 BFGS: 41 12:14:39 -872.695219 0.005612 BFGS: 42 12:14:39 -872.695252 0.001496 BFGS: 43 12:14:40 -872.695237 0.000552 BFGS: 44 12:14:40 -872.695221 0.000135 BFGS: 45 12:14:40 -872.695228 0.000069 BFGS: 46 12:14:41 -872.695242 0.000020 BFGS: 47 12:14:41 -872.695201 0.000007 BFGS: 48 12:14:42 -872.695229 0.000001 BFGS: 49 12:14:42 -872.695209 0.000001 BFGS: 50 12:14:43 -872.695238 0.000001 BFGS: 51 12:14:44 -872.695231 0.000001 BFGS: 52 12:14:44 -872.695221 0.000001 BFGS: 53 12:14:44 -872.695240 0.000000 BFGS: 54 12:14:45 -872.695232 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9984 12:53:17 -872.695229 0.000000 BFGS: 9985 12:53:17 -872.695222 0.000000 BFGS: 9986 12:53:17 -872.695224 0.000000 BFGS: 9987 12:53:17 -872.695224 0.000000 BFGS: 9988 12:53:17 -872.695227 0.000000 BFGS: 9989 12:53:17 -872.695224 0.000000 BFGS: 9990 12:53:18 -872.695219 0.000000 BFGS: 9991 12:53:18 -872.695229 0.000000 BFGS: 9992 12:53:18 -872.695222 0.000000 BFGS: 9993 12:53:18 -872.695224 0.000000 BFGS: 9994 12:53:18 -872.695224 0.000000 BFGS: 9995 12:53:18 -872.695227 0.000000 BFGS: 9996 12:53:18 -872.695219 0.000000 BFGS: 9997 12:53:18 -872.695229 0.000000 BFGS: 9998 12:53:18 -872.695218 0.000000 BFGS: 9999 12:53:18 -872.695227 0.000000 BFGS: 10000 12:53:18 -872.695224 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.094487454304915e-07 eV/Angstrom Maximum stress component: 2.8773523031467982e-09 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] [8.88656408e-01 8.88656408e-01 0.00000000e+00] [1.11343592e-01 1.11343592e-01 2.46255427e-32] [1.11343592e-01 8.88656408e-01 2.78060290e-31] [8.88656408e-01 1.11343592e-01 0.00000000e+00] [6.11343592e-01 6.11343592e-01 5.00000000e-01] [3.88656408e-01 3.88656408e-01 5.00000000e-01] [3.88656408e-01 6.11343592e-01 5.00000000e-01] [6.11343592e-01 3.88656408e-01 5.00000000e-01] [6.22257911e-01 6.22257911e-01 0.00000000e+00] [3.77742089e-01 3.77742089e-01 8.47529349e-32] [3.77742089e-01 6.22257911e-01 1.27099861e-31] [6.22257911e-01 3.77742089e-01 0.00000000e+00] [8.77742089e-01 8.77742089e-01 5.00000000e-01] [1.22257911e-01 1.22257911e-01 5.00000000e-01] [1.22257911e-01 8.77742089e-01 5.00000000e-01] [8.77742089e-01 1.22257911e-01 5.00000000e-01] [2.94178426e-01 0.00000000e+00 4.56834988e-31] [7.05821574e-01 0.00000000e+00 0.00000000e+00] [3.44829408e-32 2.94178426e-01 0.00000000e+00] [3.44672730e-32 7.05821574e-01 0.00000000e+00] [2.05821574e-01 5.00000000e-01 5.00000000e-01] [7.94178426e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.05821574e-01 5.00000000e-01] [5.00000000e-01 7.94178426e-01 5.00000000e-01] [8.95418494e-01 2.05928379e-01 2.23729620e-01] [1.04581506e-01 7.94071621e-01 2.23729620e-01] [7.94071621e-01 8.95418494e-01 2.23729620e-01] [2.05928379e-01 1.04581506e-01 2.23729620e-01] [1.04581506e-01 2.05928379e-01 7.76270380e-01] [8.95418494e-01 7.94071621e-01 7.76270380e-01] [2.05928379e-01 8.95418494e-01 7.76270380e-01] [7.94071621e-01 1.04581506e-01 7.76270380e-01] [6.04581506e-01 2.94071621e-01 2.76270380e-01] [3.95418494e-01 7.05928379e-01 2.76270380e-01] [7.05928379e-01 6.04581506e-01 2.76270380e-01] [2.94071621e-01 3.95418494e-01 2.76270380e-01] [3.95418494e-01 2.94071621e-01 7.23729620e-01] [6.04581506e-01 7.05928379e-01 7.23729620e-01] [2.94071621e-01 6.04581506e-01 7.23729620e-01] [7.05928379e-01 3.95418494e-01 7.23729620e-01]] cellpar = Cell([[10.879164953429392, -2.0763150022730113e-35, -1.8100915239501126e-38], [-4.157066443240462e-36, 10.87916495342939, 3.0023788281160665e-21], [-3.3047988469838904e-37, 8.155923440553223e-22, 5.0042352913520345]]) forces = [[-2.87969099e-21 5.75938197e-22 4.96728770e-23] [ 1.15187639e-21 -5.39713740e-45 -3.31152513e-23] [-5.75938197e-22 -2.87969099e-21 -3.31152513e-23] [ 3.28039864e-60 -8.09570610e-45 -4.96728770e-23] [ 2.20073265e-58 -5.75938197e-22 -1.58944612e-43] [ 4.60750558e-21 -5.39713740e-45 -3.31152513e-23] [ 2.13512468e-58 -5.75938197e-22 9.93457539e-23] [ 5.75938197e-22 7.48719656e-21 -1.65576257e-23] [ 2.18967707e-08 2.18967707e-08 -5.71193654e-29] [-2.18967707e-08 -2.18967707e-08 5.71193654e-29] [-2.18967707e-08 2.18967707e-08 6.92052932e-29] [ 2.18967707e-08 -2.18967707e-08 -5.73623564e-29] [-2.18967707e-08 -2.18967707e-08 1.20281695e-28] [ 2.18967707e-08 2.18967707e-08 6.13100020e-29] [ 2.18967707e-08 -2.18967707e-08 5.71193654e-29] [-2.18967707e-08 2.18967707e-08 3.76241285e-29] [-6.31291540e-08 -6.31291540e-08 -4.90032404e-29] [ 6.31291540e-08 6.31291540e-08 8.05844050e-29] [ 6.31291540e-08 -6.31291540e-08 1.08902583e-28] [-6.31291540e-08 6.31291540e-08 4.90032404e-29] [ 6.31291540e-08 6.31291540e-08 1.74220757e-29] [-6.31291540e-08 -6.31291540e-08 -1.91118481e-28] [-6.31291540e-08 6.31291540e-08 -1.08902583e-28] [ 6.31291540e-08 -6.31291540e-08 -2.92650124e-29] [-2.04834467e-08 3.43285917e-29 -1.57905823e-29] [ 2.04834467e-08 -1.71642958e-29 -1.18429367e-29] [-8.58214791e-30 -2.04834467e-08 -2.53911495e-29] [ 8.58214791e-30 2.04834467e-08 -2.24236954e-30] [ 2.04834467e-08 -3.43285917e-29 1.57905823e-29] [-2.04834467e-08 6.86571833e-29 1.18429367e-29] [-7.82698391e-45 2.04834467e-08 2.44042381e-29] [ 7.82698391e-45 -2.04834467e-08 2.24236954e-30] [-8.26907979e-08 -8.03149898e-08 2.09448745e-07] [ 8.26907979e-08 8.03149898e-08 2.09448745e-07] [ 8.03149898e-08 -8.26907979e-08 2.09448745e-07] [-8.03149898e-08 8.26907979e-08 2.09448745e-07] [ 8.26907979e-08 -8.03149898e-08 -2.09448745e-07] [-8.26907979e-08 8.03149898e-08 -2.09448745e-07] [-8.03149898e-08 -8.26907979e-08 -2.09448745e-07] [ 8.03149898e-08 8.26907979e-08 -2.09448745e-07] [ 8.26907979e-08 8.03149898e-08 -2.09448745e-07] [-8.26907979e-08 -8.03149898e-08 -2.09448745e-07] [-8.03149898e-08 8.26907979e-08 -2.09448745e-07] [ 8.03149898e-08 -8.26907979e-08 -2.09448745e-07] [-8.26907979e-08 8.03149898e-08 2.09448745e-07] [ 8.26907979e-08 -8.03149898e-08 2.09448745e-07] [ 8.03149898e-08 8.26907979e-08 2.09448745e-07] [-8.03149898e-08 -8.26907979e-08 2.09448745e-07]] stress = [-3.40886950e-10 -3.40886950e-10 2.87735230e-09 6.58341867e-27 5.79598352e-32 1.27692079e-49] energy per atom = -18.181150495165454 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0